FMO DATABASE

FMODB ID: 94QN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2070564.769716
FMO2-HF: Nuclear repulsion	1991121.945735
FMO2-HF: Total energy	-79442.823981
FMO2-MP2: Total energy	-79672.341558

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.
-21.912	-12.484	12.626	-7.231	-14.823	-0.036

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 : -0.010 / q_NPA : -0.008

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	0.023	0.021	3.598	-1.314	0.870	0.000	-1.016	-1.168	0.002
4	B	4	LEU	0	-0.068	-0.046	5.611	-0.128	-0.128	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.090	-0.042	8.464	-0.054	-0.054	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.856	-0.943	9.927	0.393	0.393	0.000	0.000	0.000	0.000
7	B	7	PRO	0	-0.018	-0.012	10.333	-0.051	-0.051	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.012	0.030	12.779	-0.024	-0.024	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.074	-0.045	14.911	0.012	0.012	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.013	0.013	18.802	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.032	0.000	22.309	0.006	0.006	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.741	-0.867	24.974	0.056	0.056	0.000	0.000	0.000	0.000
13	B	13	TYR	0	-0.011	-0.018	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	14	MET	0	-0.023	0.002	29.192	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.058	0.022	28.300	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.041	-0.005	23.037	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.022	0.001	21.009	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.041	-0.015	18.481	0.004	0.004	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.931	-0.970	13.464	0.103	0.103	0.000	0.000	0.000	0.000
20	B	21	TRP	0	0.040	0.012	6.711	-0.061	-0.061	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.948	0.975	8.713	-0.089	-0.089	0.000	0.000	0.000	0.000
22	B	23	MET	0	0.054	0.051	1.998	-0.873	-0.246	2.252	-0.797	-2.082	0.001
23	B	24	ASN	0	-0.034	-0.031	3.992	-0.656	-0.246	0.001	-0.060	-0.352	0.000
24	B	25	GLY	0	0.006	0.013	3.680	-0.720	-0.191	0.006	-0.141	-0.393	-0.001
25	B	26	PRO	0	-0.044	-0.037	4.741	-0.226	-0.072	-0.001	-0.015	-0.138	0.000
26	B	27	THR	0	0.030	0.016	3.047	-2.260	-0.580	0.325	-0.512	-1.492	0.003
27	B	28	ASN	0	-0.024	0.026	4.380	0.973	1.056	-0.001	-0.016	-0.066	0.000
28	B	29	CYS	0	0.007	0.004	6.348	0.005	0.005	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.032	0.025	7.900	0.098	0.098	0.000	0.000	0.000	0.000
30	B	31	THR	0	-0.082	-0.051	7.263	-0.072	-0.072	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.821	-0.916	2.229	-14.053	-13.175	8.261	-3.379	-5.761	-0.044
32	B	33	LEU	0	-0.032	-0.008	3.680	-0.223	0.717	0.075	-0.246	-0.770	0.002
33	B	34	ARG	1	0.858	0.908	6.264	-0.573	-0.573	0.000	0.000	0.000	0.000
34	B	35	LEU	0	0.015	0.025	9.465	0.166	0.166	0.000	0.000	0.000	0.000
35	B	36	LEU	0	-0.002	-0.004	11.845	-0.106	-0.106	0.000	0.000	0.000	0.000
36	B	37	TYR	0	0.016	0.000	14.423	0.026	0.026	0.000	0.000	0.000	0.000
37	B	38	GLN	0	-0.032	-0.029	17.680	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.011	0.020	20.961	0.008	0.008	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.027	-0.019	23.035	0.003	0.003	0.000	0.000	0.000	0.000
40	B	41	PHE	0	0.004	-0.009	25.290	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.023	-0.008	27.942	0.005	0.005	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.019	-0.002	29.339	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	SER	0	0.011	0.010	25.359	0.005	0.005	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.921	-0.963	23.099	0.104	0.104	0.000	0.000	0.000	0.000
45	B	46	ALA	0	-0.017	0.004	18.523	0.006	0.006	0.000	0.000	0.000	0.000
46	B	47	HIS	1	0.920	0.969	19.096	-0.164	-0.164	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.025	0.003	13.326	0.052	0.052	0.000	0.000	0.000	0.000
48	B	49	CYS	0	-0.081	-0.026	13.750	-0.056	-0.056	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.038	-0.021	12.111	0.074	0.074	0.000	0.000	0.000	0.000
50	B	51	PRO	0	0.002	-0.016	9.562	-0.037	-0.037	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.923	-0.953	12.290	-0.117	-0.117	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.042	-0.056	8.427	0.063	0.063	0.000	0.000	0.000	0.000
53	B	54	ASN	0	-0.004	0.001	12.224	0.034	0.034	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.023	0.020	13.267	0.022	0.022	0.000	0.000	0.000	0.000
55	B	56	GLY	0	0.002	-0.009	10.313	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.013	0.007	7.260	-0.213	-0.213	0.000	0.000	0.000	0.000
57	B	58	GLY	0	-0.012	0.005	8.146	0.171	0.171	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.081	0.039	10.780	0.027	0.027	0.000	0.000	0.000	0.000
59	B	62	HIS	0	0.063	0.046	15.548	0.013	0.013	0.000	0.000	0.000	0.000
60	B	63	LEU	0	-0.019	-0.017	16.589	0.003	0.003	0.000	0.000	0.000	0.000
61	B	64	LEU	0	-0.007	-0.002	20.055	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	65	MET	0	-0.039	-0.030	22.821	0.017	0.017	0.000	0.000	0.000	0.000
63	B	66	ASP	-1	-0.965	-0.989	25.948	0.059	0.059	0.000	0.000	0.000	0.000
64	B	67	ASP	-1	-0.833	-0.906	29.229	0.056	0.056	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.110	-0.041	27.710	0.011	0.011	0.000	0.000	0.000	0.000
66	B	69	VAL	0	0.004	0.009	30.405	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	70	SER	0	-0.019	-0.025	30.751	0.008	0.008	0.000	0.000	0.000	0.000
68	B	71	ALA	0	-0.002	-0.024	30.729	0.005	0.005	0.000	0.000	0.000	0.000
69	B	72	ASP	-1	-0.806	-0.889	27.424	0.111	0.111	0.000	0.000	0.000	0.000
70	B	73	ASN	0	-0.034	-0.035	24.481	0.010	0.010	0.000	0.000	0.000	0.000
71	B	74	TYR	0	0.031	0.020	20.418	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	75	THR	0	-0.011	0.007	17.141	0.006	0.006	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.017	-0.027	14.479	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	77	ASP	-1	-0.818	-0.893	12.275	0.479	0.479	0.000	0.000	0.000	0.000
75	B	78	LEU	0	0.011	0.010	6.518	-0.052	-0.052	0.000	0.000	0.000	0.000
76	B	79	TRP	0	0.011	0.002	7.421	0.273	0.273	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.067	0.033	2.252	-0.626	-0.324	1.500	-0.697	-1.105	0.001
78	B	81	GLY	0	-0.027	-0.020	4.134	-0.201	-0.088	-0.001	-0.005	-0.107	0.000
79	B	82	GLN	0	-0.029	-0.019	6.553	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	83	GLN	0	-0.020	-0.006	4.454	-0.626	-0.445	-0.001	-0.005	-0.174	0.000
81	B	84	LEU	0	-0.015	-0.006	6.482	0.379	0.379	0.000	0.000	0.000	0.000
82	B	85	LEU	0	-0.026	-0.023	2.900	-1.253	0.094	0.210	-0.342	-1.215	0.000
83	B	86	TRP	0	0.001	0.000	6.527	-0.272	-0.272	0.000	0.000	0.000	0.000
84	B	87	LYS	1	0.866	0.920	9.840	-0.389	-0.389	0.000	0.000	0.000	0.000
85	B	88	GLY	0	0.014	0.012	13.286	-0.043	-0.043	0.000	0.000	0.000	0.000
86	B	89	SER	0	-0.064	-0.027	16.187	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	90	PHE	0	0.026	0.004	19.009	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	91	LYS	1	0.994	1.022	20.827	-0.112	-0.112	0.000	0.000	0.000	0.000
89	B	92	PRO	0	-0.002	-0.012	24.046	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	93	SER	0	-0.024	-0.020	25.554	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	94	GLU	-1	-0.953	-0.965	26.352	0.098	0.098	0.000	0.000	0.000	0.000
92	B	95	HIS	0	-0.057	-0.019	23.298	0.000	0.000	0.000	0.000	0.000	0.000
93	B	96	VAL	0	0.026	0.019	25.204	0.002	0.002	0.000	0.000	0.000	0.000
94	B	97	LYS	1	0.860	0.928	24.856	-0.046	-0.046	0.000	0.000	0.000	0.000
95	B	98	PRO	0	-0.020	-0.011	27.921	0.001	0.001	0.000	0.000	0.000	0.000
96	B	99	ARG	1	0.891	0.935	29.756	-0.045	-0.045	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.016	-0.010	31.208	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	101	PRO	0	-0.010	0.004	33.208	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	102	GLY	0	0.036	0.007	36.406	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	103	ASN	0	-0.044	-0.037	38.055	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	104	LEU	0	-0.028	0.001	40.676	0.000	0.000	0.000	0.000	0.000	0.000
102	B	105	THR	0	-0.046	-0.015	42.505	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	106	VAL	0	0.016	-0.003	45.908	0.001	0.001	0.000	0.000	0.000	0.000
104	B	107	HIS	0	0.001	0.008	48.998	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.036	-0.035	52.556	0.000	0.000	0.000	0.000	0.000	0.000
106	B	109	ASN	0	-0.008	0.008	55.392	0.000	0.000	0.000	0.000	0.000	0.000
107	B	110	VAL	0	-0.040	-0.015	57.395	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	111	SER	0	-0.032	-0.046	60.627	0.000	0.000	0.000	0.000	0.000	0.000
109	B	112	ASP	-1	-0.819	-0.880	60.416	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	113	THR	0	-0.056	-0.025	56.316	0.000	0.000	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.048	0.042	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	115	LEU	0	-0.026	-0.013	51.348	0.001	0.001	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.007	-0.001	45.402	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	117	THR	0	0.000	-0.004	46.852	0.002	0.002	0.000	0.000	0.000	0.000
115	B	118	TRP	0	-0.008	-0.004	40.963	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	119	SER	0	0.030	0.022	40.222	0.000	0.000	0.000	0.000	0.000	0.000
117	B	120	ASN	0	0.050	0.032	38.954	0.002	0.002	0.000	0.000	0.000	0.000
118	B	121	PRO	0	-0.064	-0.041	34.658	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	122	TYR	0	-0.021	-0.014	31.333	0.000	0.000	0.000	0.000	0.000	0.000
120	B	123	PRO	0	0.019	0.013	36.394	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	124	PRO	0	-0.002	-0.042	39.489	0.002	0.002	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.909	-0.946	39.587	0.037	0.037	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.017	0.034	33.549	0.003	0.003	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.025	-0.001	35.319	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	128	LEU	0	-0.019	-0.014	32.374	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	129	TYR	0	-0.013	0.026	36.925	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	130	ASN	0	0.002	-0.020	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	131	HIS	0	-0.062	-0.045	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	132	LEU	0	-0.041	-0.005	35.853	0.000	0.000	0.000	0.000	0.000	0.000
130	B	133	THR	0	-0.044	-0.009	38.890	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	134	TYR	0	0.009	-0.011	38.958	0.001	0.001	0.000	0.000	0.000	0.000
132	B	135	ALA	0	0.020	0.014	38.709	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	136	VAL	0	0.008	-0.002	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	137	ASN	0	-0.071	-0.035	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.007	0.001	42.055	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	139	TRP	0	0.002	-0.021	39.321	0.001	0.001	0.000	0.000	0.000	0.000
137	B	140	SER	0	0.070	0.043	45.391	0.000	0.000	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.960	-1.001	44.151	-0.020	-0.020	0.000	0.000	0.000	0.000
139	B	142	ASN	0	-0.068	-0.046	45.160	0.000	0.000	0.000	0.000	0.000	0.000
140	B	143	ASP	-1	-0.848	-0.914	45.333	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	144	PRO	0	0.040	0.014	41.521	0.001	0.001	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.023	0.018	43.152	0.000	0.000	0.000	0.000	0.000	0.000
143	B	146	ASP	-1	-0.959	-0.981	44.545	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	147	PHE	0	-0.069	-0.052	42.417	0.000	0.000	0.000	0.000	0.000	0.000
145	B	148	ARG	1	0.949	0.972	45.425	0.002	0.002	0.000	0.000	0.000	0.000
146	B	149	ILE	0	0.017	0.000	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	150	TYR	0	0.000	0.002	44.082	0.000	0.000	0.000	0.000	0.000	0.000
148	B	151	ASN	0	0.016	0.001	42.715	0.000	0.000	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.012	0.000	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	153	THR	0	-0.014	-0.011	43.727	0.001	0.001	0.000	0.000	0.000	0.000
151	B	154	TYR	0	0.056	0.018	42.847	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	155	LEU	0	-0.056	-0.015	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	156	GLU	-1	-0.818	-0.896	47.304	0.010	0.010	0.000	0.000	0.000	0.000
154	B	157	PRO	0	-0.026	0.010	43.833	0.000	0.000	0.000	0.000	0.000	0.000
155	B	158	SER	0	-0.048	-0.058	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	159	LEU	0	-0.009	-0.006	46.706	0.001	0.001	0.000	0.000	0.000	0.000
157	B	160	ARG	1	0.964	0.988	49.428	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	161	ILE	0	-0.009	0.000	48.893	0.001	0.001	0.000	0.000	0.000	0.000
159	B	162	ALA	0	0.053	0.022	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	163	ALA	0	-0.001	-0.022	54.264	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.001	-0.011	55.552	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	165	THR	0	0.064	0.003	57.556	0.000	0.000	0.000	0.000	0.000	0.000
163	B	166	LEU	0	-0.008	0.008	59.553	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.830	0.927	57.825	0.003	0.003	0.000	0.000	0.000	0.000
165	B	168	SER	0	-0.048	-0.020	55.866	0.000	0.000	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.041	0.014	56.794	0.000	0.000	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.011	0.021	50.548	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	171	SER	0	-0.006	0.027	48.355	0.000	0.000	0.000	0.000	0.000	0.000
169	B	172	TYR	0	0.002	-0.002	47.637	0.000	0.000	0.000	0.000	0.000	0.000
170	B	173	ARG	1	0.943	0.969	39.345	0.019	0.019	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.017	-0.003	43.169	0.001	0.001	0.000	0.000	0.000	0.000
172	B	175	ARG	1	0.915	0.962	34.592	0.003	0.003	0.000	0.000	0.000	0.000
173	B	176	VAL	0	-0.012	0.010	38.556	0.001	0.001	0.000	0.000	0.000	0.000
174	B	177	ARG	1	0.941	0.994	33.151	-0.015	-0.015	0.000	0.000	0.000	0.000
175	B	178	ALA	0	0.007	-0.016	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	179	TRP	0	0.018	0.008	34.044	0.002	0.002	0.000	0.000	0.000	0.000
177	B	180	ALA	0	0.057	0.020	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	181	GLN	0	0.025	0.000	35.359	0.004	0.004	0.000	0.000	0.000	0.000
179	B	182	ALA	0	-0.006	0.004	36.748	0.002	0.002	0.000	0.000	0.000	0.000
180	B	183	TYR	0	-0.002	0.002	32.723	0.001	0.001	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.062	-0.022	32.037	0.002	0.002	0.000	0.000	0.000	0.000
182	B	185	THR	0	0.014	0.028	30.436	0.002	0.002	0.000	0.000	0.000	0.000
183	B	186	THR	0	0.014	0.011	26.940	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	187	TRP	0	-0.031	-0.034	30.060	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	188	SER	0	0.031	0.022	29.799	0.002	0.002	0.000	0.000	0.000	0.000
186	B	189	GLU	-1	-0.873	-0.929	27.158	0.012	0.012	0.000	0.000	0.000	0.000
187	B	190	TRP	0	-0.041	-0.035	30.497	0.001	0.001	0.000	0.000	0.000	0.000
188	B	191	SER	0	0.042	0.042	33.206	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	192	PRO	0	-0.005	-0.011	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	193	SER	0	-0.036	-0.022	36.605	0.002	0.002	0.000	0.000	0.000	0.000
191	B	194	THR	0	0.011	0.010	39.530	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.912	0.942	43.088	0.019	0.019	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.029	0.025	46.220	0.000	0.000	0.000	0.000	0.000	0.000
194	B	197	HIS	0	0.037	0.020	50.035	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)