FMO DATABASE

FMODB ID: 393ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4011603.266629
FMO2-HF: Nuclear repulsion	3889377.367706
FMO2-HF: Total energy	-122225.898923
FMO2-MP2: Total energy	-122583.703916

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.
-61.149	-59.381	-0.018	-0.882	-0.869	0.002

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 : 0.933 / q_NPA : 0.958

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	-0.029	-0.012	3.884	-1.596	0.172	-0.018	-0.882	-0.869	0.002
4	C	30	LEU	0	-0.030	0.003	6.680	2.214	2.214	0.000	0.000	0.000	0.000
5	C	31	LEU	0	0.033	0.019	9.922	0.886	0.886	0.000	0.000	0.000	0.000
6	C	32	PRO	0	-0.015	0.009	12.971	0.378	0.378	0.000	0.000	0.000	0.000
7	C	33	PRO	0	0.006	0.007	16.565	-0.104	-0.104	0.000	0.000	0.000	0.000
8	C	34	VAL	0	0.021	-0.004	18.800	0.321	0.321	0.000	0.000	0.000	0.000
9	C	35	ASN	0	-0.023	-0.029	21.499	0.196	0.196	0.000	0.000	0.000	0.000
10	C	36	PHE	0	-0.008	0.004	24.032	0.231	0.231	0.000	0.000	0.000	0.000
11	C	37	THR	0	-0.048	-0.016	25.871	0.351	0.351	0.000	0.000	0.000	0.000
12	C	38	ILE	0	0.025	0.009	29.639	-0.100	-0.100	0.000	0.000	0.000	0.000
13	C	39	LYS	1	0.904	0.954	32.264	8.853	8.853	0.000	0.000	0.000	0.000
14	C	40	VAL	0	0.052	0.017	35.730	-0.067	-0.067	0.000	0.000	0.000	0.000
15	C	41	THR	0	-0.059	-0.028	36.590	0.021	0.021	0.000	0.000	0.000	0.000
16	C	42	GLY	0	0.018	0.013	39.595	0.115	0.115	0.000	0.000	0.000	0.000
17	C	43	LEU	0	0.015	0.015	42.093	-0.108	-0.108	0.000	0.000	0.000	0.000
18	C	44	ALA	0	0.037	0.020	41.767	-0.030	-0.030	0.000	0.000	0.000	0.000
19	C	45	GLN	0	0.026	0.015	37.808	-0.081	-0.081	0.000	0.000	0.000	0.000
20	C	46	VAL	0	0.020	0.009	33.795	0.104	0.104	0.000	0.000	0.000	0.000
21	C	47	LEU	0	-0.060	-0.028	31.652	-0.026	-0.026	0.000	0.000	0.000	0.000
22	C	48	LEU	0	0.038	0.027	28.162	0.024	0.024	0.000	0.000	0.000	0.000
23	C	49	GLN	0	-0.007	-0.033	27.540	0.134	0.134	0.000	0.000	0.000	0.000
24	C	50	TRP	0	0.033	0.048	20.780	0.297	0.297	0.000	0.000	0.000	0.000
25	C	51	LYS	1	0.843	0.912	22.304	11.304	11.304	0.000	0.000	0.000	0.000
26	C	52	PRO	0	0.008	0.009	16.962	-0.250	-0.250	0.000	0.000	0.000	0.000
27	C	53	ASN	0	0.024	0.001	14.942	0.558	0.558	0.000	0.000	0.000	0.000
28	C	54	PRO	0	-0.044	-0.024	15.575	-0.667	-0.667	0.000	0.000	0.000	0.000
29	C	55	ASP	-1	-0.915	-0.953	13.574	-18.985	-18.985	0.000	0.000	0.000	0.000
30	C	56	GLN	0	-0.076	-0.035	9.225	0.003	0.003	0.000	0.000	0.000	0.000
31	C	57	GLU	-1	-0.767	-0.875	6.227	-30.477	-30.477	0.000	0.000	0.000	0.000
32	C	58	GLN	0	-0.013	-0.016	9.145	1.113	1.113	0.000	0.000	0.000	0.000
33	C	59	ARG	1	0.950	0.982	10.083	16.135	16.135	0.000	0.000	0.000	0.000
34	C	60	ASN	0	-0.034	-0.026	8.934	2.122	2.122	0.000	0.000	0.000	0.000
35	C	61	VAL	0	0.002	0.005	7.837	-0.092	-0.092	0.000	0.000	0.000	0.000
36	C	62	ASN	0	-0.026	-0.012	10.864	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	63	LEU	0	-0.025	-0.005	9.831	-0.840	-0.840	0.000	0.000	0.000	0.000
38	C	64	GLU	-1	-0.905	-0.944	13.662	-13.811	-13.811	0.000	0.000	0.000	0.000
39	C	65	TYR	0	0.005	-0.017	16.219	-0.773	-0.773	0.000	0.000	0.000	0.000
40	C	66	GLN	0	0.023	0.014	18.788	-0.247	-0.247	0.000	0.000	0.000	0.000
41	C	67	VAL	0	-0.038	-0.034	20.467	-0.121	-0.121	0.000	0.000	0.000	0.000
42	C	68	LYS	1	0.871	0.925	24.051	10.735	10.735	0.000	0.000	0.000	0.000
43	C	69	ILE	0	-0.033	-0.016	26.265	0.058	0.058	0.000	0.000	0.000	0.000
44	C	70	ASN	0	-0.001	-0.011	27.368	-0.171	-0.171	0.000	0.000	0.000	0.000
45	C	71	ALA	0	0.021	0.022	31.149	0.239	0.239	0.000	0.000	0.000	0.000
46	C	72	PRO	0	-0.018	-0.007	34.617	-0.094	-0.094	0.000	0.000	0.000	0.000
47	C	73	LYS	1	0.914	0.932	35.981	8.377	8.377	0.000	0.000	0.000	0.000
48	C	74	GLU	-1	-0.879	-0.913	30.851	-9.781	-9.781	0.000	0.000	0.000	0.000
49	C	75	ASP	-1	-0.911	-0.967	30.530	-9.333	-9.333	0.000	0.000	0.000	0.000
50	C	76	ASP	-1	-0.891	-0.935	24.179	-12.253	-12.253	0.000	0.000	0.000	0.000
51	C	77	TYR	0	-0.023	-0.001	25.017	0.142	0.142	0.000	0.000	0.000	0.000
52	C	78	GLU	-1	-0.829	-0.913	19.097	-14.135	-14.135	0.000	0.000	0.000	0.000
53	C	79	THR	0	-0.030	-0.025	21.298	0.554	0.554	0.000	0.000	0.000	0.000
54	C	80	ARG	1	0.998	0.997	19.917	11.280	11.280	0.000	0.000	0.000	0.000
55	C	81	ILE	0	-0.044	-0.010	20.799	-0.206	-0.206	0.000	0.000	0.000	0.000
56	C	82	THR	0	0.001	-0.010	21.301	-0.103	-0.103	0.000	0.000	0.000	0.000
57	C	83	GLU	-1	-0.824	-0.910	23.428	-9.848	-9.848	0.000	0.000	0.000	0.000
58	C	84	SER	0	0.031	0.028	26.689	-0.134	-0.134	0.000	0.000	0.000	0.000
59	C	85	LYS	1	0.858	0.935	28.940	7.989	7.989	0.000	0.000	0.000	0.000
60	C	86	CYS	0	0.020	0.025	31.870	-0.128	-0.128	0.000	0.000	0.000	0.000
61	C	87	VAL	0	-0.007	-0.005	33.910	0.192	0.192	0.000	0.000	0.000	0.000
62	C	88	THR	0	0.010	-0.007	36.140	-0.091	-0.091	0.000	0.000	0.000	0.000
63	C	89	ILE	0	-0.046	-0.003	38.560	0.104	0.104	0.000	0.000	0.000	0.000
64	C	90	LEU	0	0.025	-0.011	38.135	-0.201	-0.201	0.000	0.000	0.000	0.000
65	C	91	HIS	1	0.729	0.887	41.399	6.610	6.610	0.000	0.000	0.000	0.000
66	C	92	LYS	1	0.927	0.954	41.090	7.345	7.345	0.000	0.000	0.000	0.000
67	C	93	GLY	0	0.055	0.040	39.214	-0.064	-0.064	0.000	0.000	0.000	0.000
68	C	94	PHE	0	-0.056	-0.042	31.852	0.022	0.022	0.000	0.000	0.000	0.000
69	C	95	SER	0	-0.003	-0.009	31.559	-0.161	-0.161	0.000	0.000	0.000	0.000
70	C	96	ALA	0	0.019	0.008	28.634	0.043	0.043	0.000	0.000	0.000	0.000
71	C	97	SER	0	0.006	-0.009	23.771	0.046	0.046	0.000	0.000	0.000	0.000
72	C	98	VAL	0	-0.028	-0.006	21.341	0.083	0.083	0.000	0.000	0.000	0.000
73	C	99	ARG	1	0.882	0.938	16.797	15.553	15.553	0.000	0.000	0.000	0.000
74	C	100	THR	0	-0.017	-0.018	13.199	0.875	0.875	0.000	0.000	0.000	0.000
75	C	101	ILE	0	-0.026	-0.012	13.294	-0.730	-0.730	0.000	0.000	0.000	0.000
76	C	102	LEU	0	0.007	0.001	6.943	0.024	0.024	0.000	0.000	0.000	0.000
77	C	103	GLN	0	-0.051	-0.033	10.960	-0.893	-0.893	0.000	0.000	0.000	0.000
78	C	104	ASN	0	-0.003	-0.002	8.512	-0.111	-0.111	0.000	0.000	0.000	0.000
79	C	105	ASP	-1	-0.865	-0.923	12.262	-17.886	-17.886	0.000	0.000	0.000	0.000
80	C	106	HIS	0	-0.045	-0.022	10.073	-0.236	-0.236	0.000	0.000	0.000	0.000
81	C	107	SER	0	-0.098	-0.051	8.525	-1.639	-1.639	0.000	0.000	0.000	0.000
82	C	108	LEU	0	0.035	0.017	10.759	0.790	0.790	0.000	0.000	0.000	0.000
83	C	109	LEU	0	-0.032	-0.009	6.064	-0.827	-0.827	0.000	0.000	0.000	0.000
84	C	110	ALA	0	0.049	-0.002	10.777	1.069	1.069	0.000	0.000	0.000	0.000
85	C	111	SER	0	-0.017	0.006	12.968	0.098	0.098	0.000	0.000	0.000	0.000
86	C	112	SER	0	-0.004	-0.005	13.952	0.625	0.625	0.000	0.000	0.000	0.000
87	C	113	TRP	0	-0.002	-0.011	16.967	-0.121	-0.121	0.000	0.000	0.000	0.000
88	C	114	ALA	0	0.009	0.027	20.262	0.070	0.070	0.000	0.000	0.000	0.000
89	C	115	SER	0	0.021	-0.012	22.069	0.055	0.055	0.000	0.000	0.000	0.000
90	C	116	ALA	0	-0.028	0.000	25.771	0.069	0.069	0.000	0.000	0.000	0.000
91	C	117	GLU	-1	-0.851	-0.916	29.187	-9.081	-9.081	0.000	0.000	0.000	0.000
92	C	118	LEU	0	-0.059	-0.019	32.810	0.102	0.102	0.000	0.000	0.000	0.000
93	C	119	HIS	0	0.005	-0.012	35.270	0.254	0.254	0.000	0.000	0.000	0.000
94	C	120	ALA	0	-0.002	-0.002	38.901	0.110	0.110	0.000	0.000	0.000	0.000
95	C	121	PRO	0	-0.022	-0.010	42.006	0.061	0.061	0.000	0.000	0.000	0.000
96	C	122	PRO	0	0.005	0.013	45.232	0.037	0.037	0.000	0.000	0.000	0.000
97	C	123	GLY	0	0.054	0.012	47.645	0.103	0.103	0.000	0.000	0.000	0.000
98	C	124	SER	0	-0.051	-0.038	49.990	-0.114	-0.114	0.000	0.000	0.000	0.000
99	C	125	PRO	0	-0.010	-0.028	50.055	-0.034	-0.034	0.000	0.000	0.000	0.000
100	C	126	GLY	0	0.029	0.018	51.427	-0.026	-0.026	0.000	0.000	0.000	0.000
101	C	127	THR	0	-0.026	-0.010	53.255	0.068	0.068	0.000	0.000	0.000	0.000
102	C	128	SER	0	-0.048	-0.017	51.410	-0.013	-0.013	0.000	0.000	0.000	0.000
103	C	129	ILE	0	0.001	0.022	53.361	0.066	0.066	0.000	0.000	0.000	0.000
104	C	130	VAL	0	0.010	-0.006	53.726	-0.128	-0.128	0.000	0.000	0.000	0.000
105	C	131	ASN	0	-0.001	-0.015	54.737	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	132	LEU	0	-0.011	0.015	50.913	0.084	0.084	0.000	0.000	0.000	0.000
107	C	133	THR	0	-0.010	0.001	53.493	-0.093	-0.093	0.000	0.000	0.000	0.000
108	C	134	CYS	0	-0.058	-0.032	53.411	-0.069	-0.069	0.000	0.000	0.000	0.000
109	C	135	THR	0	-0.014	-0.006	55.359	0.000	0.000	0.000	0.000	0.000	0.000
110	C	136	THR	0	0.018	-0.006	53.893	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	137	ASN	0	0.042	0.011	56.958	-0.012	-0.012	0.000	0.000	0.000	0.000
112	C	138	THR	0	-0.002	0.020	57.539	-0.034	-0.034	0.000	0.000	0.000	0.000
113	C	139	THR	0	0.039	0.018	59.694	0.084	0.084	0.000	0.000	0.000	0.000
114	C	140	GLU	-1	-0.890	-0.952	62.283	-4.703	-4.703	0.000	0.000	0.000	0.000
115	C	141	ASP	-1	-0.800	-0.912	61.738	-4.891	-4.891	0.000	0.000	0.000	0.000
116	C	142	ASN	0	-0.035	-0.025	64.231	0.017	0.017	0.000	0.000	0.000	0.000
117	C	143	TYR	0	-0.037	0.002	64.551	0.063	0.063	0.000	0.000	0.000	0.000
118	C	144	SER	0	-0.026	-0.015	62.057	-0.018	-0.018	0.000	0.000	0.000	0.000
119	C	145	ARG	1	1.002	0.982	62.646	4.399	4.399	0.000	0.000	0.000	0.000
120	C	146	LEU	0	-0.046	0.000	57.218	-0.023	-0.023	0.000	0.000	0.000	0.000
121	C	147	ARG	1	0.939	0.967	54.585	5.297	5.297	0.000	0.000	0.000	0.000
122	C	148	SER	0	0.003	0.006	58.125	0.064	0.064	0.000	0.000	0.000	0.000
123	C	149	TYR	0	-0.012	-0.011	58.215	-0.131	-0.131	0.000	0.000	0.000	0.000
124	C	150	GLN	0	-0.021	-0.001	58.864	-0.039	-0.039	0.000	0.000	0.000	0.000
125	C	151	VAL	0	0.007	0.000	54.898	0.007	0.007	0.000	0.000	0.000	0.000
126	C	152	SER	0	-0.051	0.011	57.892	0.014	0.014	0.000	0.000	0.000	0.000
127	C	153	LEU	0	0.009	-0.010	53.793	-0.078	-0.078	0.000	0.000	0.000	0.000
128	C	154	HIS	0	-0.038	-0.022	57.711	0.092	0.092	0.000	0.000	0.000	0.000
129	C	156	THR	0	0.042	0.018	57.956	0.104	0.104	0.000	0.000	0.000	0.000
130	C	157	TRP	0	-0.038	-0.021	56.627	-0.129	-0.129	0.000	0.000	0.000	0.000
131	C	158	LEU	0	0.022	0.011	58.253	0.109	0.109	0.000	0.000	0.000	0.000
132	C	159	VAL	0	0.021	-0.006	58.291	-0.101	-0.101	0.000	0.000	0.000	0.000
133	C	160	GLY	0	0.060	0.039	57.801	-0.085	-0.085	0.000	0.000	0.000	0.000
134	C	161	THR	0	-0.062	-0.041	58.100	0.085	0.085	0.000	0.000	0.000	0.000
135	C	162	ASP	-1	-0.814	-0.887	55.967	-5.511	-5.511	0.000	0.000	0.000	0.000
136	C	163	ALA	0	-0.038	-0.005	58.909	-0.012	-0.012	0.000	0.000	0.000	0.000
137	C	164	PRO	0	0.006	0.003	58.753	0.095	0.095	0.000	0.000	0.000	0.000
138	C	165	GLU	-1	-0.905	-0.957	61.863	-4.642	-4.642	0.000	0.000	0.000	0.000
139	C	166	ASP	-1	-0.778	-0.858	62.310	-5.040	-5.040	0.000	0.000	0.000	0.000
140	C	167	THR	0	-0.054	-0.017	58.686	-0.049	-0.049	0.000	0.000	0.000	0.000
141	C	168	GLN	0	0.028	0.019	59.674	0.045	0.045	0.000	0.000	0.000	0.000
142	C	169	TYR	0	-0.001	-0.022	55.581	-0.067	-0.067	0.000	0.000	0.000	0.000
143	C	170	PHE	0	-0.027	-0.001	55.256	0.100	0.100	0.000	0.000	0.000	0.000
144	C	171	LEU	0	-0.021	-0.006	53.816	-0.115	-0.115	0.000	0.000	0.000	0.000
145	C	172	TYR	0	-0.025	-0.038	50.743	0.012	0.012	0.000	0.000	0.000	0.000
146	C	173	TYR	0	-0.070	-0.068	49.973	-0.099	-0.099	0.000	0.000	0.000	0.000
147	C	174	ARG	1	0.845	0.908	42.271	6.992	6.992	0.000	0.000	0.000	0.000
148	C	175	TYR	0	0.067	0.034	46.574	-0.031	-0.031	0.000	0.000	0.000	0.000
149	C	176	GLY	0	0.025	0.019	43.740	0.061	0.061	0.000	0.000	0.000	0.000
150	C	177	SER	0	-0.037	-0.021	43.547	-0.123	-0.123	0.000	0.000	0.000	0.000
151	C	178	TRP	0	-0.035	-0.007	44.745	0.009	0.009	0.000	0.000	0.000	0.000
152	C	179	THR	0	0.003	-0.021	47.193	-0.100	-0.100	0.000	0.000	0.000	0.000
153	C	180	GLU	-1	-0.808	-0.867	49.610	-5.478	-5.478	0.000	0.000	0.000	0.000
154	C	181	GLU	-1	-0.796	-0.875	52.930	-5.543	-5.543	0.000	0.000	0.000	0.000
155	C	182	CYS	0	-0.091	-0.024	55.375	0.114	0.114	0.000	0.000	0.000	0.000
156	C	183	GLN	0	0.031	-0.006	58.351	0.026	0.026	0.000	0.000	0.000	0.000
157	C	184	GLU	-1	-0.907	-0.946	61.906	-4.687	-4.687	0.000	0.000	0.000	0.000
158	C	185	TYR	0	-0.083	-0.060	58.092	-0.046	-0.046	0.000	0.000	0.000	0.000
159	C	186	SER	0	0.007	0.007	63.498	0.109	0.109	0.000	0.000	0.000	0.000
160	C	187	LYS	1	0.844	0.911	64.200	4.701	4.701	0.000	0.000	0.000	0.000
161	C	188	ASP	-1	-0.742	-0.857	65.873	-4.714	-4.714	0.000	0.000	0.000	0.000
162	C	189	THR	0	-0.020	-0.025	67.727	0.018	0.018	0.000	0.000	0.000	0.000
163	C	190	LEU	0	-0.011	0.003	67.135	0.058	0.058	0.000	0.000	0.000	0.000
164	C	191	GLY	0	-0.021	0.003	68.023	-0.019	-0.019	0.000	0.000	0.000	0.000
165	C	192	ARG	1	0.829	0.909	62.656	4.843	4.843	0.000	0.000	0.000	0.000
166	C	193	ASN	0	-0.011	-0.031	60.625	0.130	0.130	0.000	0.000	0.000	0.000
167	C	194	ILE	0	-0.022	-0.008	61.009	-0.069	-0.069	0.000	0.000	0.000	0.000
168	C	195	ALA	0	0.025	0.005	60.551	-0.037	-0.037	0.000	0.000	0.000	0.000
169	C	197	TRP	0	0.026	0.018	60.728	-0.044	-0.044	0.000	0.000	0.000	0.000
170	C	198	PHE	0	0.062	0.030	55.690	-0.019	-0.019	0.000	0.000	0.000	0.000
171	C	199	PRO	0	0.035	0.023	60.298	-0.044	-0.044	0.000	0.000	0.000	0.000
172	C	200	ARG	1	0.802	0.883	60.037	4.923	4.923	0.000	0.000	0.000	0.000
173	C	201	THR	0	-0.016	-0.011	54.612	-0.063	-0.063	0.000	0.000	0.000	0.000
174	C	202	PHE	0	-0.042	-0.025	51.316	0.021	0.021	0.000	0.000	0.000	0.000
175	C	203	ILE	0	-0.021	0.001	51.007	-0.124	-0.124	0.000	0.000	0.000	0.000
176	C	204	LEU	0	-0.010	-0.001	48.205	0.085	0.085	0.000	0.000	0.000	0.000
177	C	205	SER	0	0.080	0.035	51.729	-0.091	-0.091	0.000	0.000	0.000	0.000
178	C	206	LYS	1	0.832	0.909	50.966	5.602	5.602	0.000	0.000	0.000	0.000
179	C	207	GLY	0	-0.015	-0.009	48.127	-0.114	-0.114	0.000	0.000	0.000	0.000
180	C	208	ARG	1	0.859	0.910	44.215	6.394	6.394	0.000	0.000	0.000	0.000
181	C	209	ASP	-1	-0.829	-0.893	41.947	-7.227	-7.227	0.000	0.000	0.000	0.000
182	C	210	TRP	0	-0.004	-0.022	39.627	0.194	0.194	0.000	0.000	0.000	0.000
183	C	211	LEU	0	0.011	0.013	44.489	0.008	0.008	0.000	0.000	0.000	0.000
184	C	212	ALA	0	-0.033	-0.005	44.320	-0.019	-0.019	0.000	0.000	0.000	0.000
185	C	213	VAL	0	0.014	-0.001	46.358	0.122	0.122	0.000	0.000	0.000	0.000
186	C	214	LEU	0	-0.045	-0.023	47.106	-0.138	-0.138	0.000	0.000	0.000	0.000
187	C	215	VAL	0	0.036	0.014	49.417	0.109	0.109	0.000	0.000	0.000	0.000
188	C	216	ASN	0	0.029	0.007	51.025	-0.112	-0.112	0.000	0.000	0.000	0.000
189	C	217	GLY	0	0.034	0.000	52.435	0.117	0.117	0.000	0.000	0.000	0.000
190	C	218	SER	0	-0.065	-0.010	54.162	-0.062	-0.062	0.000	0.000	0.000	0.000
191	C	219	SER	0	0.016	-0.031	56.657	0.076	0.076	0.000	0.000	0.000	0.000
192	C	220	LYS	1	0.848	0.929	58.154	4.959	4.959	0.000	0.000	0.000	0.000
193	C	221	HIS	0	-0.037	-0.025	60.264	0.059	0.059	0.000	0.000	0.000	0.000
194	C	222	SER	0	-0.024	-0.009	57.071	-0.029	-0.029	0.000	0.000	0.000	0.000
195	C	223	ALA	0	0.013	0.006	51.857	-0.013	-0.013	0.000	0.000	0.000	0.000
196	C	224	ILE	0	-0.018	-0.004	53.190	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	225	ARG	1	0.930	0.981	46.696	6.362	6.362	0.000	0.000	0.000	0.000
198	C	226	PRO	0	0.013	0.020	47.414	0.088	0.088	0.000	0.000	0.000	0.000
199	C	227	PHE	0	0.022	-0.019	48.691	-0.128	-0.128	0.000	0.000	0.000	0.000
200	C	228	ASP	-1	-0.733	-0.847	43.938	-6.923	-6.923	0.000	0.000	0.000	0.000
201	C	229	GLN	0	0.006	-0.013	45.897	-0.045	-0.045	0.000	0.000	0.000	0.000
202	C	230	LEU	0	0.001	0.006	40.903	0.015	0.015	0.000	0.000	0.000	0.000
203	C	231	PHE	0	0.022	0.009	45.204	-0.028	-0.028	0.000	0.000	0.000	0.000
204	C	232	ALA	0	0.032	0.019	45.207	-0.033	-0.033	0.000	0.000	0.000	0.000
205	C	233	LEU	0	0.037	0.007	46.891	0.108	0.108	0.000	0.000	0.000	0.000
206	C	234	HIS	0	-0.052	-0.040	45.703	0.188	0.188	0.000	0.000	0.000	0.000
207	C	235	ALA	0	-0.004	-0.001	49.800	0.093	0.093	0.000	0.000	0.000	0.000
208	C	236	ILE	0	-0.046	-0.020	51.365	0.055	0.055	0.000	0.000	0.000	0.000
209	C	237	ASP	-1	-0.870	-0.910	53.797	-5.402	-5.402	0.000	0.000	0.000	0.000
210	C	238	GLN	0	-0.005	-0.004	55.613	-0.089	-0.089	0.000	0.000	0.000	0.000
211	C	239	ILE	0	-0.065	-0.022	56.564	0.053	0.053	0.000	0.000	0.000	0.000
212	C	240	ASN	0	0.007	0.000	60.329	0.113	0.113	0.000	0.000	0.000	0.000
213	C	241	PRO	0	0.022	-0.009	63.867	-0.030	-0.030	0.000	0.000	0.000	0.000
214	C	242	PRO	0	-0.053	-0.015	65.832	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	243	LEU	0	0.021	0.016	67.409	0.057	0.057	0.000	0.000	0.000	0.000
216	C	244	ASN	0	-0.041	-0.057	69.974	0.022	0.022	0.000	0.000	0.000	0.000
217	C	245	VAL	0	-0.032	-0.006	70.937	0.024	0.024	0.000	0.000	0.000	0.000
218	C	246	THR	0	-0.004	0.007	73.536	0.063	0.063	0.000	0.000	0.000	0.000
219	C	247	ALA	0	-0.006	-0.016	75.990	-0.047	-0.047	0.000	0.000	0.000	0.000
220	C	248	GLU	-1	-0.957	-0.968	78.463	-3.757	-3.757	0.000	0.000	0.000	0.000
221	C	249	ILE	0	0.006	-0.008	81.097	-0.033	-0.033	0.000	0.000	0.000	0.000
222	C	250	GLU	-1	-0.819	-0.867	83.069	-3.745	-3.745	0.000	0.000	0.000	0.000
223	C	251	GLY	0	-0.026	-0.020	84.982	0.011	0.011	0.000	0.000	0.000	0.000
224	C	252	THR	0	-0.017	-0.025	84.560	-0.024	-0.024	0.000	0.000	0.000	0.000
225	C	253	ARG	1	0.784	0.859	78.928	3.842	3.842	0.000	0.000	0.000	0.000
226	C	254	LEU	0	0.006	0.007	77.502	0.031	0.031	0.000	0.000	0.000	0.000
227	C	255	SER	0	-0.020	-0.003	76.861	-0.051	-0.051	0.000	0.000	0.000	0.000
228	C	256	ILE	0	0.006	-0.003	72.849	0.028	0.028	0.000	0.000	0.000	0.000
229	C	257	GLN	0	0.021	-0.002	72.036	-0.064	-0.064	0.000	0.000	0.000	0.000
230	C	258	TRP	0	0.010	0.015	65.921	0.058	0.058	0.000	0.000	0.000	0.000
231	C	259	GLU	-1	-0.846	-0.895	68.276	-4.352	-4.352	0.000	0.000	0.000	0.000
232	C	260	LYS	1	0.782	0.891	61.486	4.942	4.942	0.000	0.000	0.000	0.000
233	C	261	PRO	0	0.010	0.027	61.785	0.030	0.030	0.000	0.000	0.000	0.000
234	C	262	VAL	0	0.021	0.003	62.517	-0.073	-0.073	0.000	0.000	0.000	0.000
235	C	263	SER	0	0.020	0.010	58.245	-0.088	-0.088	0.000	0.000	0.000	0.000
236	C	264	ALA	0	0.049	0.028	55.794	0.034	0.034	0.000	0.000	0.000	0.000
237	C	265	PHE	0	-0.015	-0.009	51.217	-0.097	-0.097	0.000	0.000	0.000	0.000
238	C	266	PRO	0	0.008	0.011	55.027	0.082	0.082	0.000	0.000	0.000	0.000
239	C	267	ILE	0	0.103	0.029	58.017	-0.025	-0.025	0.000	0.000	0.000	0.000
240	C	268	HIS	0	0.006	0.003	53.482	0.120	0.120	0.000	0.000	0.000	0.000
241	C	269	CYS	0	-0.137	-0.057	49.727	-0.138	-0.138	0.000	0.000	0.000	0.000
242	C	270	PHE	0	0.013	0.005	56.020	-0.048	-0.048	0.000	0.000	0.000	0.000
243	C	271	ASP	-1	-0.793	-0.866	56.915	-5.379	-5.379	0.000	0.000	0.000	0.000
244	C	272	TYR	0	-0.004	-0.021	59.503	0.012	0.012	0.000	0.000	0.000	0.000
245	C	273	GLU	-1	-0.851	-0.908	62.517	-4.951	-4.951	0.000	0.000	0.000	0.000
246	C	274	VAL	0	-0.011	-0.013	65.391	0.035	0.035	0.000	0.000	0.000	0.000
247	C	275	LYS	1	0.870	0.941	69.149	4.415	4.415	0.000	0.000	0.000	0.000
248	C	276	ILE	0	0.010	0.002	71.373	0.045	0.045	0.000	0.000	0.000	0.000
249	C	277	HIS	0	-0.028	-0.029	74.931	-0.011	-0.011	0.000	0.000	0.000	0.000
250	C	278	ASN	0	0.004	-0.012	77.344	0.068	0.068	0.000	0.000	0.000	0.000
251	C	279	THR	0	-0.070	-0.057	80.920	0.024	0.024	0.000	0.000	0.000	0.000
252	C	280	ARG	1	0.849	0.930	82.769	3.700	3.700	0.000	0.000	0.000	0.000
253	C	281	ASN	0	-0.036	-0.040	82.514	0.005	0.005	0.000	0.000	0.000	0.000
254	C	282	GLY	0	0.046	0.038	79.827	-0.016	-0.016	0.000	0.000	0.000	0.000
255	C	283	TYR	0	-0.047	-0.016	75.756	-0.051	-0.051	0.000	0.000	0.000	0.000
256	C	284	LEU	0	-0.016	-0.010	71.827	0.008	0.008	0.000	0.000	0.000	0.000
257	C	285	GLN	0	-0.036	-0.032	71.517	0.035	0.035	0.000	0.000	0.000	0.000
258	C	286	ILE	0	-0.017	-0.027	66.973	0.018	0.018	0.000	0.000	0.000	0.000
259	C	287	GLU	-1	-0.841	-0.875	67.046	-4.609	-4.609	0.000	0.000	0.000	0.000
260	C	288	LYS	1	0.866	0.923	57.378	5.307	5.307	0.000	0.000	0.000	0.000
261	C	289	LEU	0	-0.035	-0.008	62.451	-0.028	-0.028	0.000	0.000	0.000	0.000
262	C	290	MET	0	0.048	0.012	57.038	-0.062	-0.062	0.000	0.000	0.000	0.000
263	C	291	THR	0	-0.037	-0.009	61.622	-0.036	-0.036	0.000	0.000	0.000	0.000
264	C	292	ASN	0	-0.037	-0.049	64.856	-0.085	-0.085	0.000	0.000	0.000	0.000
265	C	293	ALA	0	0.037	0.020	67.186	0.056	0.056	0.000	0.000	0.000	0.000
266	C	294	PHE	0	-0.037	-0.019	69.290	-0.077	-0.077	0.000	0.000	0.000	0.000
267	C	295	ILE	0	0.017	0.013	71.614	0.054	0.054	0.000	0.000	0.000	0.000
268	C	296	SER	0	-0.035	-0.003	74.249	-0.035	-0.035	0.000	0.000	0.000	0.000
269	C	297	ILE	0	0.027	0.014	76.427	0.047	0.047	0.000	0.000	0.000	0.000
270	C	298	ILE	0	0.003	0.002	78.948	-0.041	-0.041	0.000	0.000	0.000	0.000
271	C	299	ASP	-1	-0.755	-0.823	81.694	-3.682	-3.682	0.000	0.000	0.000	0.000
272	C	300	ASP	-1	-0.817	-0.903	85.386	-3.601	-3.601	0.000	0.000	0.000	0.000
273	C	301	LEU	0	-0.031	-0.011	88.071	0.035	0.035	0.000	0.000	0.000	0.000
274	C	302	SER	0	-0.041	-0.023	84.878	0.030	0.030	0.000	0.000	0.000	0.000
275	C	303	LYS	1	0.912	0.982	84.315	3.684	3.684	0.000	0.000	0.000	0.000
276	C	304	TYR	0	-0.005	-0.025	79.560	-0.041	-0.041	0.000	0.000	0.000	0.000
277	C	305	ASP	-1	-0.892	-0.937	77.042	-4.018	-4.018	0.000	0.000	0.000	0.000
278	C	306	VAL	0	0.051	0.022	74.068	-0.033	-0.033	0.000	0.000	0.000	0.000
279	C	307	GLN	0	-0.030	-0.008	71.525	-0.004	-0.004	0.000	0.000	0.000	0.000
280	C	308	VAL	0	0.027	0.013	67.301	-0.032	-0.032	0.000	0.000	0.000	0.000
281	C	309	ARG	1	0.861	0.931	62.218	4.942	4.942	0.000	0.000	0.000	0.000
282	C	310	ALA	0	0.045	0.000	62.045	-0.007	-0.007	0.000	0.000	0.000	0.000
283	C	311	ALA	0	0.069	0.031	57.173	-0.014	-0.014	0.000	0.000	0.000	0.000
284	C	312	VAL	0	-0.045	-0.014	53.230	0.012	0.012	0.000	0.000	0.000	0.000
285	C	313	SER	0	-0.015	-0.024	54.486	-0.095	-0.095	0.000	0.000	0.000	0.000
286	C	314	SER	0	0.033	-0.006	50.291	-0.059	-0.059	0.000	0.000	0.000	0.000
287	C	315	MET	0	-0.014	0.007	49.251	-0.141	-0.141	0.000	0.000	0.000	0.000
288	C	317	ARG	1	0.806	0.891	48.328	5.689	5.689	0.000	0.000	0.000	0.000
289	C	318	GLU	-1	-0.837	-0.899	44.473	-6.715	-6.715	0.000	0.000	0.000	0.000
290	C	319	ALA	0	-0.009	-0.011	48.058	0.104	0.104	0.000	0.000	0.000	0.000
291	C	320	GLY	0	0.044	0.008	50.642	-0.095	-0.095	0.000	0.000	0.000	0.000
292	C	321	LEU	0	-0.059	-0.005	53.165	0.060	0.060	0.000	0.000	0.000	0.000
293	C	322	TRP	0	-0.045	-0.020	56.667	0.011	0.011	0.000	0.000	0.000	0.000
294	C	323	SER	0	0.010	-0.004	59.906	0.006	0.006	0.000	0.000	0.000	0.000
295	C	324	GLU	-1	-0.858	-0.926	62.884	-4.784	-4.784	0.000	0.000	0.000	0.000
296	C	325	TRP	0	-0.047	-0.016	66.198	0.001	0.001	0.000	0.000	0.000	0.000
297	C	326	SER	0	0.059	0.034	68.801	0.019	0.019	0.000	0.000	0.000	0.000
298	C	327	GLN	0	0.014	-0.002	71.184	-0.010	-0.010	0.000	0.000	0.000	0.000
299	C	328	PRO	0	-0.017	-0.015	74.773	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	329	ILE	0	0.000	0.026	75.698	0.063	0.063	0.000	0.000	0.000	0.000
301	C	330	TYR	0	-0.054	-0.040	78.699	0.014	0.014	0.000	0.000	0.000	0.000
302	C	331	VAL	0	-0.003	0.011	80.785	0.034	0.034	0.000	0.000	0.000	0.000
303	C	332	GLY	0	0.081	0.049	83.404	-0.011	-0.011	0.000	0.000	0.000	0.000
304	C	333	ASN	0	-0.098	-0.065	85.984	0.054	0.054	0.000	0.000	0.000	0.000

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