FMO DATABASE

FMODB ID: 7243K

Calculation Name: 1IAR-B-Xray372

Preferred Name: Interleukin-4 receptor subunit alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1IAR

Chain ID: B

ChEMBL ID: CHEMBL3580490

UniProt ID: P24394

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2068958.714493
FMO2-HF: Nuclear repulsion	1989514.135528
FMO2-HF: Total energy	-79444.578964
FMO2-MP2: Total energy	-79674.002833

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(B:1:PHE)

Summations of interaction energy for fragment #1(B:1: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.
-19.672	-8.535	7.92	-6.035	-13.023	-0.022

Interaction energy analysis for fragmet #1(B:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

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	B	3	VAL	0	0.028	0.024	3.873	-1.150	0.711	-0.010	-0.932	-0.918	0.000
4	B	4	LEU	0	-0.058	-0.036	6.122	-0.182	-0.182	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.023	-0.013	8.554	-0.076	-0.076	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.820	-0.904	10.354	0.441	0.441	0.000	0.000	0.000	0.000
7	B	7	PRO	0	-0.033	-0.019	10.121	-0.071	-0.071	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.005	0.039	12.957	-0.037	-0.037	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.063	-0.036	14.997	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.014	0.003	18.812	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.023	-0.004	22.255	0.008	0.008	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.716	-0.835	24.994	0.068	0.068	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.008	-0.005	27.696	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	14	MET	0	-0.024	-0.008	29.369	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.017	0.010	28.481	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.042	-0.016	23.290	0.007	0.007	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.002	-0.030	21.540	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.024	-0.002	18.807	0.018	0.018	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.821	-0.911	13.580	0.057	0.057	0.000	0.000	0.000	0.000
20	B	21	TRP	0	0.013	0.006	6.901	-0.084	-0.084	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.848	0.909	8.617	-0.096	-0.096	0.000	0.000	0.000	0.000
22	B	23	MET	0	0.026	0.022	2.333	-0.590	-0.636	2.815	-0.715	-2.055	0.001
23	B	24	ASN	0	-0.017	-0.015	3.977	-0.943	-0.539	0.005	-0.110	-0.299	0.000
24	B	25	GLY	0	0.019	0.008	4.661	-0.038	0.082	-0.001	-0.008	-0.111	0.000
25	B	26	PRO	0	-0.050	-0.016	4.859	-0.055	0.108	-0.001	-0.021	-0.141	0.000
26	B	27	THR	0	0.015	0.003	2.835	-4.556	-2.151	1.096	-0.994	-2.507	0.000
27	B	28	ASN	0	0.018	0.039	4.018	1.261	1.334	0.001	-0.007	-0.066	0.000
28	B	29	CYS	0	0.030	0.012	6.208	0.089	0.089	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.027	0.016	7.806	0.137	0.137	0.000	0.000	0.000	0.000
30	B	31	THR	0	-0.037	-0.029	6.195	0.141	0.141	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.903	-0.942	2.504	-11.194	-7.894	1.957	-2.198	-3.059	-0.025
32	B	33	LEU	0	-0.019	-0.004	3.786	-0.113	0.820	0.058	-0.238	-0.753	0.001
33	B	34	ARG	1	0.822	0.892	6.340	-0.692	-0.692	0.000	0.000	0.000	0.000
34	B	35	LEU	0	0.010	0.017	9.776	0.215	0.215	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.006	0.005	12.300	-0.120	-0.120	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.046	-0.051	14.853	0.029	0.029	0.000	0.000	0.000	0.000
37	B	38	GLN	0	-0.020	-0.016	18.016	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.015	0.019	21.411	0.010	0.010	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.031	-0.026	23.244	0.004	0.004	0.000	0.000	0.000	0.000
40	B	41	PHE	0	0.012	-0.004	25.641	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.009	0.008	28.205	0.009	0.009	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.038	-0.008	30.237	0.001	0.001	0.000	0.000	0.000	0.000
43	B	44	SER	0	0.002	0.000	25.572	0.004	0.004	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.836	-0.923	23.291	0.170	0.170	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.004	0.014	19.129	0.007	0.007	0.000	0.000	0.000	0.000
46	B	47	HIS	1	0.851	0.933	19.494	-0.188	-0.188	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.024	-0.001	13.810	0.068	0.068	0.000	0.000	0.000	0.000
48	B	49	CYS	0	-0.081	-0.009	13.600	-0.050	-0.050	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.023	-0.014	12.305	0.099	0.099	0.000	0.000	0.000	0.000
50	B	51	PRO	0	-0.003	-0.017	9.911	-0.041	-0.041	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.875	-0.934	12.043	-0.100	-0.100	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.034	-0.052	8.066	0.116	0.116	0.000	0.000	0.000	0.000
53	B	54	ASN	0	-0.041	-0.015	12.081	-0.026	-0.026	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.028	0.005	12.394	0.010	0.010	0.000	0.000	0.000	0.000
55	B	56	GLY	0	-0.015	-0.004	9.782	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.015	0.013	6.829	-0.323	-0.323	0.000	0.000	0.000	0.000
57	B	58	GLY	0	-0.014	-0.003	7.819	0.182	0.182	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.059	0.020	10.947	0.031	0.031	0.000	0.000	0.000	0.000
59	B	62	HIS	0	0.014	0.014	15.531	0.017	0.017	0.000	0.000	0.000	0.000
60	B	63	LEU	0	0.014	0.008	16.323	0.001	0.001	0.000	0.000	0.000	0.000
61	B	64	LEU	0	-0.004	0.000	20.097	-0.025	-0.025	0.000	0.000	0.000	0.000
62	B	65	MET	0	-0.013	0.017	23.455	0.023	0.023	0.000	0.000	0.000	0.000
63	B	66	ASP	-1	-0.957	-0.969	26.582	0.082	0.082	0.000	0.000	0.000	0.000
64	B	67	ASP	-1	-0.838	-0.917	29.877	0.076	0.076	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.128	-0.067	27.452	0.014	0.014	0.000	0.000	0.000	0.000
66	B	69	VAL	0	0.019	0.015	30.275	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	70	SER	0	0.007	-0.009	30.649	0.010	0.010	0.000	0.000	0.000	0.000
68	B	71	ALA	0	0.000	0.000	30.991	0.004	0.004	0.000	0.000	0.000	0.000
69	B	72	ASP	-1	-0.814	-0.889	27.191	0.143	0.143	0.000	0.000	0.000	0.000
70	B	73	ASN	0	-0.049	-0.039	24.496	0.009	0.009	0.000	0.000	0.000	0.000
71	B	74	TYR	0	0.029	0.014	20.816	0.002	0.002	0.000	0.000	0.000	0.000
72	B	75	THR	0	-0.004	-0.003	17.919	0.010	0.010	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.025	-0.019	14.556	-0.013	-0.013	0.000	0.000	0.000	0.000
74	B	77	ASP	-1	-0.779	-0.881	12.691	0.631	0.631	0.000	0.000	0.000	0.000
75	B	78	LEU	0	0.008	0.011	6.238	-0.049	-0.049	0.000	0.000	0.000	0.000
76	B	79	TRP	0	0.008	-0.007	7.518	0.326	0.326	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.041	0.014	2.551	-0.650	0.024	0.401	-0.257	-0.820	0.000
78	B	81	GLY	0	0.005	0.001	4.687	-0.078	0.010	-0.001	-0.002	-0.085	0.000
79	B	82	GLN	0	-0.036	-0.020	6.727	-0.110	-0.110	0.000	0.000	0.000	0.000
80	B	83	GLN	0	-0.023	-0.006	4.286	-0.754	-0.597	-0.001	-0.007	-0.148	0.000
81	B	84	LEU	0	-0.008	0.002	6.425	0.388	0.388	0.000	0.000	0.000	0.000
82	B	85	LEU	0	-0.032	-0.016	2.276	-1.065	-0.060	1.601	-0.546	-2.061	0.001
83	B	86	TRP	0	-0.025	-0.042	6.386	-0.358	-0.358	0.000	0.000	0.000	0.000
84	B	87	LYS	1	0.813	0.889	9.288	-0.513	-0.513	0.000	0.000	0.000	0.000
85	B	88	GLY	0	0.026	0.023	13.014	-0.050	-0.050	0.000	0.000	0.000	0.000
86	B	89	SER	0	-0.020	-0.013	15.914	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	PHE	0	-0.007	0.001	18.884	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	91	LYS	1	0.895	0.944	20.644	-0.129	-0.129	0.000	0.000	0.000	0.000
89	B	92	PRO	0	0.014	0.009	24.003	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	93	SER	0	-0.026	-0.028	25.638	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	94	GLU	-1	-0.880	-0.917	26.834	0.115	0.115	0.000	0.000	0.000	0.000
92	B	95	HIS	0	-0.062	-0.027	22.478	0.003	0.003	0.000	0.000	0.000	0.000
93	B	96	VAL	0	0.022	0.015	25.282	0.000	0.000	0.000	0.000	0.000	0.000
94	B	97	LYS	1	0.861	0.916	25.366	-0.044	-0.044	0.000	0.000	0.000	0.000
95	B	98	PRO	0	-0.016	0.010	28.081	0.001	0.001	0.000	0.000	0.000	0.000
96	B	99	ARG	1	0.859	0.908	29.893	-0.059	-0.059	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.002	0.000	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	101	PRO	0	-0.023	-0.010	33.145	0.000	0.000	0.000	0.000	0.000	0.000
99	B	102	GLY	0	0.040	0.019	36.561	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	103	ASN	0	-0.034	-0.043	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	104	LEU	0	-0.014	0.014	40.731	0.000	0.000	0.000	0.000	0.000	0.000
102	B	105	THR	0	-0.072	-0.030	42.554	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.010	-0.019	45.794	0.001	0.001	0.000	0.000	0.000	0.000
104	B	107	HIS	0	0.009	0.020	49.153	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.018	-0.021	52.807	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	109	ASN	0	-0.026	-0.005	55.541	0.000	0.000	0.000	0.000	0.000	0.000
107	B	110	VAL	0	-0.050	-0.022	57.519	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	111	SER	0	-0.064	-0.056	60.630	0.000	0.000	0.000	0.000	0.000	0.000
109	B	112	ASP	-1	-0.783	-0.860	60.030	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	113	THR	0	-0.091	-0.057	56.390	0.000	0.000	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.048	0.029	50.772	0.000	0.000	0.000	0.000	0.000	0.000
112	B	115	LEU	0	-0.013	-0.014	51.494	0.001	0.001	0.000	0.000	0.000	0.000
113	B	116	LEU	0	0.014	0.011	45.588	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.013	-0.023	46.922	0.002	0.002	0.000	0.000	0.000	0.000
115	B	118	TRP	0	0.002	0.012	41.337	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	119	SER	0	-0.011	0.001	40.789	0.000	0.000	0.000	0.000	0.000	0.000
117	B	120	ASN	0	0.052	0.015	39.214	0.002	0.002	0.000	0.000	0.000	0.000
118	B	121	PRO	0	-0.048	-0.014	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	122	TYR	0	-0.016	-0.012	31.625	0.000	0.000	0.000	0.000	0.000	0.000
120	B	123	PRO	0	0.022	0.015	36.709	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	124	PRO	0	-0.010	-0.045	39.683	0.002	0.002	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.898	-0.937	39.411	0.049	0.049	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.010	0.011	33.579	0.001	0.001	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.050	0.014	35.072	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	128	LEU	0	0.014	0.012	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	129	TYR	0	-0.031	0.011	37.017	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.016	-0.036	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	131	HIS	0	-0.050	-0.034	38.733	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	132	LEU	0	-0.033	0.001	36.542	0.000	0.000	0.000	0.000	0.000	0.000
130	B	133	THR	0	-0.062	-0.036	39.192	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	134	TYR	0	0.010	-0.002	39.328	0.001	0.001	0.000	0.000	0.000	0.000
132	B	135	ALA	0	0.009	-0.003	38.966	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	136	VAL	0	0.020	0.011	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	137	ASN	0	-0.041	-0.022	40.141	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.002	-0.008	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	139	TRP	0	-0.029	-0.024	39.593	0.001	0.001	0.000	0.000	0.000	0.000
137	B	140	SER	0	0.041	0.008	45.325	0.000	0.000	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.789	-0.865	44.361	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	142	ASN	0	-0.078	-0.042	45.425	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	143	ASP	-1	-0.812	-0.889	45.203	-0.029	-0.029	0.000	0.000	0.000	0.000
141	B	144	PRO	0	-0.010	0.018	41.508	0.002	0.002	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.008	-0.010	43.619	0.000	0.000	0.000	0.000	0.000	0.000
143	B	146	ASP	-1	-0.796	-0.859	44.943	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	147	PHE	0	-0.069	-0.041	41.702	0.000	0.000	0.000	0.000	0.000	0.000
145	B	148	ARG	1	0.880	0.927	45.193	0.009	0.009	0.000	0.000	0.000	0.000
146	B	149	ILE	0	-0.002	-0.014	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	150	TYR	0	0.008	0.012	44.156	0.000	0.000	0.000	0.000	0.000	0.000
148	B	151	ASN	0	-0.001	-0.006	42.402	0.000	0.000	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.012	0.001	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	153	THR	0	0.014	0.005	43.879	0.001	0.001	0.000	0.000	0.000	0.000
151	B	154	TYR	0	0.039	0.007	42.579	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	155	LEU	0	-0.027	0.002	43.843	0.000	0.000	0.000	0.000	0.000	0.000
153	B	156	GLU	-1	-0.735	-0.837	47.240	0.010	0.010	0.000	0.000	0.000	0.000
154	B	157	PRO	0	-0.018	0.013	44.035	0.000	0.000	0.000	0.000	0.000	0.000
155	B	158	SER	0	-0.061	-0.065	45.689	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	159	LEU	0	0.011	0.002	46.851	0.001	0.001	0.000	0.000	0.000	0.000
157	B	160	ARG	1	0.845	0.925	49.512	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	161	ILE	0	0.021	0.008	49.253	0.001	0.001	0.000	0.000	0.000	0.000
159	B	162	ALA	0	0.083	0.053	53.909	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.006	-0.003	54.673	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.009	-0.008	55.142	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	165	THR	0	0.065	0.000	57.230	0.000	0.000	0.000	0.000	0.000	0.000
163	B	166	LEU	0	-0.014	0.006	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.825	0.915	58.399	0.006	0.006	0.000	0.000	0.000	0.000
165	B	168	SER	0	-0.030	-0.007	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.063	0.022	56.484	0.000	0.000	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.009	0.028	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	171	SER	0	-0.014	-0.001	48.198	0.001	0.001	0.000	0.000	0.000	0.000
169	B	172	TYR	0	-0.044	-0.033	47.689	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	173	ARG	1	0.861	0.921	39.753	0.029	0.029	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.024	0.005	43.036	0.002	0.002	0.000	0.000	0.000	0.000
172	B	175	ARG	1	0.898	0.940	35.084	0.010	0.010	0.000	0.000	0.000	0.000
173	B	176	VAL	0	-0.012	0.011	38.871	0.001	0.001	0.000	0.000	0.000	0.000
174	B	177	ARG	1	0.916	0.986	33.599	-0.013	-0.013	0.000	0.000	0.000	0.000
175	B	178	ALA	0	0.032	0.002	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	179	TRP	0	0.023	0.019	34.526	0.002	0.002	0.000	0.000	0.000	0.000
177	B	180	ALA	0	0.064	0.025	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	181	GLN	0	0.000	0.004	35.901	0.005	0.005	0.000	0.000	0.000	0.000
179	B	182	ALA	0	-0.005	-0.006	37.328	0.002	0.002	0.000	0.000	0.000	0.000
180	B	183	TYR	0	0.015	0.011	32.677	0.004	0.004	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.057	-0.023	31.560	0.000	0.000	0.000	0.000	0.000	0.000
182	B	185	THR	0	-0.009	0.008	30.866	0.001	0.001	0.000	0.000	0.000	0.000
183	B	186	THR	0	-0.011	-0.010	27.066	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	187	TRP	0	0.000	-0.016	30.282	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	188	SER	0	0.030	0.008	30.068	0.002	0.002	0.000	0.000	0.000	0.000
186	B	189	GLU	-1	-0.857	-0.920	27.311	0.005	0.005	0.000	0.000	0.000	0.000
187	B	190	TRP	0	-0.044	-0.029	30.712	0.003	0.003	0.000	0.000	0.000	0.000
188	B	191	SER	0	0.036	0.021	33.289	0.000	0.000	0.000	0.000	0.000	0.000
189	B	192	PRO	0	0.010	-0.004	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	193	SER	0	-0.027	0.003	36.544	0.002	0.002	0.000	0.000	0.000	0.000
191	B	194	THR	0	-0.003	0.001	39.351	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.839	0.892	42.910	0.025	0.025	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.045	0.030	46.088	0.001	0.001	0.000	0.000	0.000	0.000
194	B	197	HIS	0	-0.024	-0.037	49.912	0.000	0.000	0.000	0.000	0.000	0.000

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