FMO DATABASE

FMODB ID: J2VJ9

Calculation Name: 3B5K-A-Xray540

Preferred Name: Interleukin-5

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3B5K

Chain ID: A

ChEMBL ID: CHEMBL1163111

UniProt ID: P04401

Base Structure: X-ray

Registration Date: 2025-07-08

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	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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-738040.618232
FMO2-HF: Nuclear repulsion	695681.518115
FMO2-HF: Total energy	-42359.100116
FMO2-MP2: Total energy	-42483.725642

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(A:7:THR)

Summations of interaction energy for fragment #1(A:7:THR)

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.
-4.53	-1.318	0.12	-1.578	-1.753	0.004

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.036

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].
4	A	8	SER	0	0.000	0.103	4.147	-0.264	0.064	0.002	-0.151	-0.179	0.000
5	A	9	THR	0	-0.027	-0.107	3.812	-3.009	-1.226	-0.020	-1.035	-0.728	0.003
6	A	9	THR	0	-0.006	0.078	6.912	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.189	-0.105	3.847	-0.404	-0.242	0.004	-0.035	-0.130	0.000
8	A	10	VAL	0	-0.037	0.154	2.919	-0.140	0.181	0.121	-0.176	-0.265	0.001
9	A	11	VAL	0	0.034	-0.075	4.979	-0.711	-0.706	-0.002	-0.003	0.000	0.000
10	A	11	VAL	0	-0.028	0.129	5.983	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	LYS	0	0.075	-0.121	6.877	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.950	1.103	9.549	-0.367	-0.367	0.000	0.000	0.000	0.000
13	A	13	GLU	0	0.106	-0.102	8.372	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.846	-0.739	8.273	0.481	0.481	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.013	-0.135	8.516	0.084	0.084	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.041	0.059	7.355	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.022	-0.096	10.005	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.061	0.115	11.015	0.010	0.010	0.000	0.000	0.000	0.000
19	A	16	THR	0	0.038	-0.091	12.520	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	16	THR	0	-0.055	0.074	13.106	0.020	0.020	0.000	0.000	0.000	0.000
21	A	17	GLN	0	0.101	-0.091	13.179	0.037	0.037	0.000	0.000	0.000	0.000
22	A	17	GLN	0	-0.091	0.081	10.449	0.077	0.077	0.000	0.000	0.000	0.000
23	A	18	LEU	0	0.140	-0.058	14.180	0.032	0.032	0.000	0.000	0.000	0.000
24	A	18	LEU	0	-0.108	0.097	14.235	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	19	SER	0	0.029	-0.074	15.961	0.004	0.004	0.000	0.000	0.000	0.000
26	A	19	SER	0	-0.063	0.052	17.929	0.005	0.005	0.000	0.000	0.000	0.000
27	A	20	ALA	0	0.103	-0.094	17.962	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	20	ALA	0	-0.073	0.105	18.083	0.009	0.009	0.000	0.000	0.000	0.000
29	A	21	HIS	0	-0.044	-0.102	19.001	0.031	0.031	0.000	0.000	0.000	0.000
30	A	21	HIS	0	-0.079	0.085	17.048	0.017	0.017	0.000	0.000	0.000	0.000
31	A	22	ARG	0	0.200	-0.067	20.300	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	22	ARG	1	0.866	1.085	20.408	0.255	0.255	0.000	0.000	0.000	0.000
33	A	23	ALA	0	0.127	-0.089	21.950	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	23	ALA	0	-0.067	0.104	25.649	0.005	0.005	0.000	0.000	0.000	0.000
35	A	24	LEU	0	0.110	-0.063	23.739	0.004	0.004	0.000	0.000	0.000	0.000
36	A	24	LEU	0	-0.093	0.086	22.087	0.001	0.001	0.000	0.000	0.000	0.000
37	A	25	LEU	0	0.074	-0.069	21.269	0.012	0.012	0.000	0.000	0.000	0.000
38	A	25	LEU	0	-0.116	0.063	17.991	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	26	THR	0	0.006	-0.069	22.683	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	26	THR	0	-0.083	0.042	24.529	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	27	SER	0	0.066	-0.092	25.270	0.008	0.008	0.000	0.000	0.000	0.000
42	A	27	SER	0	-0.064	0.050	26.469	0.004	0.004	0.000	0.000	0.000	0.000
43	A	28	ASN	0	0.112	-0.031	26.943	0.016	0.016	0.000	0.000	0.000	0.000
44	A	28	ASN	0	-0.084	0.080	27.175	0.012	0.012	0.000	0.000	0.000	0.000
45	A	29	GLU	0	0.072	-0.134	27.908	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	29	GLU	-1	-0.968	-0.799	30.493	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	30	THR	0	-0.027	-0.140	30.592	0.001	0.001	0.000	0.000	0.000	0.000
48	A	30	THR	0	-0.045	0.061	31.293	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	31	LEU	0	0.097	-0.095	27.137	0.004	0.004	0.000	0.000	0.000	0.000
50	A	31	LEU	0	-0.086	0.125	24.044	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	32	ARG	0	0.031	-0.117	27.647	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	32	ARG	1	0.780	1.018	28.996	0.198	0.198	0.000	0.000	0.000	0.000
53	A	33	LEU	0	0.010	-0.110	23.279	0.007	0.007	0.000	0.000	0.000	0.000
54	A	33	LEU	0	-0.026	0.103	21.187	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	34	PRO	0	-0.007	-0.094	21.454	0.018	0.018	0.000	0.000	0.000	0.000
56	A	35	VAL	0	0.073	-0.030	22.010	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	35	VAL	0	-0.080	0.125	22.197	0.001	0.001	0.000	0.000	0.000	0.000
58	A	36	PRO	0	-0.011	-0.110	19.727	0.028	0.028	0.000	0.000	0.000	0.000
59	A	37	THR	0	0.079	0.016	23.033	0.004	0.004	0.000	0.000	0.000	0.000
60	A	37	THR	0	-0.030	0.092	27.086	0.000	0.000	0.000	0.000	0.000	0.000
61	A	38	HIS	0	0.045	-0.058	23.622	0.030	0.030	0.000	0.000	0.000	0.000
62	A	38	HIS	0	-0.047	0.084	21.373	0.001	0.001	0.000	0.000	0.000	0.000
63	A	39	LYS	0	0.097	-0.046	20.255	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	39	LYS	1	0.855	1.044	20.264	0.309	0.309	0.000	0.000	0.000	0.000
65	A	40	ASN	0	0.191	-0.068	19.141	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	40	ASN	0	-0.083	0.099	19.039	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	41	HIS	0	0.094	-0.115	15.600	0.023	0.023	0.000	0.000	0.000	0.000
68	A	41	HIS	0	-0.097	0.080	14.891	0.026	0.026	0.000	0.000	0.000	0.000
69	A	42	GLN	0	0.076	-0.096	14.532	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	42	GLN	0	-0.071	0.111	12.103	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	43	LEU	0	0.090	-0.111	15.489	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.066	0.116	20.072	0.008	0.008	0.000	0.000	0.000	0.000
73	A	44	CYS	0	0.026	-0.095	17.820	0.028	0.028	0.000	0.000	0.000	0.000
74	A	44	CYS	0	-0.104	0.101	18.734	0.024	0.024	0.000	0.000	0.000	0.000
75	A	45	ILE	0	0.150	-0.095	14.339	0.032	0.032	0.000	0.000	0.000	0.000
76	A	45	ILE	0	-0.117	0.092	12.021	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	46	GLY	0	0.041	-0.096	15.365	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	47	GLU	0	0.086	-0.033	17.732	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	47	GLU	-1	-0.883	-0.804	20.197	-0.499	-0.499	0.000	0.000	0.000	0.000
80	A	48	ILE	0	0.079	-0.070	15.845	0.063	0.063	0.000	0.000	0.000	0.000
81	A	48	ILE	0	-0.124	0.081	14.198	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	49	PHE	0	0.019	-0.090	14.312	0.051	0.051	0.000	0.000	0.000	0.000
83	A	49	PHE	0	-0.124	0.064	9.607	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	50	GLN	0	0.155	-0.097	15.358	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	50	GLN	0	-0.087	0.101	18.593	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	51	GLY	0	0.035	-0.086	18.962	0.053	0.053	0.000	0.000	0.000	0.000
87	A	52	LEU	0	0.130	0.013	15.772	0.072	0.072	0.000	0.000	0.000	0.000
88	A	52	LEU	0	-0.132	0.079	13.051	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	53	ASP	0	-0.047	-0.115	17.294	0.033	0.033	0.000	0.000	0.000	0.000
90	A	53	ASP	-1	-0.861	-0.793	17.689	-0.555	-0.555	0.000	0.000	0.000	0.000
91	A	54	ILE	0	0.127	-0.084	18.706	0.028	0.028	0.000	0.000	0.000	0.000
92	A	54	ILE	0	-0.054	0.095	22.527	0.004	0.004	0.000	0.000	0.000	0.000
93	A	55	LEU	0	0.168	-0.066	20.385	0.042	0.042	0.000	0.000	0.000	0.000
94	A	55	LEU	0	-0.139	0.083	18.501	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	56	LYS	0	0.043	-0.101	18.948	0.048	0.048	0.000	0.000	0.000	0.000
96	A	56	LYS	1	0.733	0.966	15.297	0.613	0.613	0.000	0.000	0.000	0.000
97	A	57	ASN	0	0.033	-0.055	20.076	0.030	0.030	0.000	0.000	0.000	0.000
98	A	57	ASN	0	-0.139	0.046	21.407	0.001	0.001	0.000	0.000	0.000	0.000
99	A	58	GLN	0	0.118	-0.089	23.237	0.024	0.024	0.000	0.000	0.000	0.000
100	A	58	GLN	0	-0.039	0.113	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	59	THR	0	0.032	-0.101	22.272	0.028	0.028	0.000	0.000	0.000	0.000
102	A	59	THR	0	-0.077	0.049	21.069	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	60	VAL	0	0.082	-0.099	23.584	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	60	VAL	0	-0.064	0.123	26.053	0.002	0.002	0.000	0.000	0.000	0.000
105	A	61	ARG	0	0.009	-0.129	21.956	0.000	0.000	0.000	0.000	0.000	0.000
106	A	61	ARG	1	0.793	1.031	18.555	0.318	0.318	0.000	0.000	0.000	0.000
107	A	62	GLY	0	-0.020	-0.119	21.188	0.021	0.021	0.000	0.000	0.000	0.000
108	A	63	GLY	0	0.016	0.002	21.720	0.022	0.022	0.000	0.000	0.000	0.000
109	A	64	THR	0	0.066	0.007	18.638	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	64	THR	0	-0.033	0.064	18.287	0.011	0.011	0.000	0.000	0.000	0.000
111	A	65	VAL	0	-0.003	-0.136	16.833	0.008	0.008	0.000	0.000	0.000	0.000
112	A	65	VAL	0	-0.005	0.135	17.483	0.001	0.001	0.000	0.000	0.000	0.000
113	A	66	GLU	0	0.097	-0.080	16.064	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	66	GLU	-1	-0.843	-0.746	16.806	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	67	ARG	0	0.108	-0.055	13.128	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	67	ARG	1	0.781	0.995	12.327	-0.166	-0.166	0.000	0.000	0.000	0.000
117	A	68	LEU	0	0.125	-0.121	11.667	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	68	LEU	0	-0.134	0.095	12.249	0.001	0.001	0.000	0.000	0.000	0.000
119	A	69	PHE	0	-0.005	-0.133	11.466	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	69	PHE	0	-0.036	0.117	14.782	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	70	GLN	0	0.091	-0.099	11.246	-0.193	-0.193	0.000	0.000	0.000	0.000
122	A	70	GLN	0	-0.059	0.110	9.654	0.042	0.042	0.000	0.000	0.000	0.000
123	A	71	ASN	0	0.127	-0.090	7.632	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	71	ASN	0	-0.120	0.080	7.985	0.092	0.092	0.000	0.000	0.000	0.000
125	A	72	LEU	0	0.063	-0.130	6.723	-0.842	-0.842	0.000	0.000	0.000	0.000
126	A	72	LEU	0	-0.067	0.130	9.382	0.011	0.011	0.000	0.000	0.000	0.000
127	A	73	SER	0	0.052	-0.054	8.433	-0.407	-0.407	0.000	0.000	0.000	0.000
128	A	73	SER	0	-0.029	0.069	10.282	0.008	0.008	0.000	0.000	0.000	0.000
129	A	74	LEU	0	0.048	-0.105	5.486	0.140	0.161	-0.002	-0.001	-0.017	0.000
130	A	74	LEU	0	-0.046	0.104	3.939	-0.135	-0.030	-0.001	-0.009	-0.095	0.000
131	A	75	ILE	0	0.094	-0.084	4.295	-1.662	-1.586	0.001	-0.046	-0.031	0.000
132	A	75	ILE	0	-0.087	0.092	4.336	-0.162	-0.064	0.000	-0.040	-0.058	0.000
133	A	76	LYS	0	0.092	-0.089	5.258	-0.194	-0.196	-0.002	-0.002	0.006	0.000
134	A	76	LYS	1	0.706	0.977	9.732	1.281	1.281	0.000	0.000	0.000	0.000
135	A	77	LYS	0	0.044	-0.110	7.999	0.143	0.143	0.000	0.000	0.000	0.000
136	A	77	LYS	1	0.815	1.044	7.430	1.446	1.446	0.000	0.000	0.000	0.000
137	A	78	TYR	0	0.189	-0.034	4.576	1.007	1.047	0.000	-0.009	-0.032	0.000
138	A	78	TYR	0	-0.118	0.064	3.791	-1.349	-1.076	0.021	-0.072	-0.222	0.000
139	A	79	ILE	0	0.021	-0.124	5.925	0.458	0.460	-0.002	0.001	-0.002	0.000
140	A	79	ILE	0	-0.067	0.091	7.225	0.004	0.004	0.000	0.000	0.000	0.000
141	A	80	ASP	0	0.136	-0.056	8.845	0.312	0.312	0.000	0.000	0.000	0.000
142	A	80	ASP	-1	-0.928	-0.811	10.872	-1.275	-1.275	0.000	0.000	0.000	0.000
143	A	81	ARG	0	0.125	-0.071	9.641	0.304	0.304	0.000	0.000	0.000	0.000
144	A	81	ARG	1	0.663	0.931	8.734	0.650	0.650	0.000	0.000	0.000	0.000
145	A	82	GLN	0	0.052	-0.136	9.611	0.305	0.305	0.000	0.000	0.000	0.000
146	A	82	GLN	0	-0.067	0.108	8.352	0.113	0.113	0.000	0.000	0.000	0.000
147	A	83	LYS	0	0.117	-0.087	10.999	0.188	0.188	0.000	0.000	0.000	0.000
148	A	83	LYS	1	0.852	1.077	13.724	0.652	0.652	0.000	0.000	0.000	0.000
149	A	84	GLU	0	0.026	-0.166	14.002	0.120	0.120	0.000	0.000	0.000	0.000
150	A	84	GLU	-1	-0.858	-0.785	14.070	-0.721	-0.721	0.000	0.000	0.000	0.000
151	A	85	LYS	0	0.070	-0.043	13.582	0.120	0.120	0.000	0.000	0.000	0.000
152	A	85	LYS	1	0.794	1.023	9.505	0.856	0.856	0.000	0.000	0.000	0.000
153	A	86	CYS	0	0.046	-0.128	14.885	0.065	0.065	0.000	0.000	0.000	0.000
154	A	86	CYS	0	-0.149	0.077	16.622	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	87	GLY	0	-0.013	-0.100	17.640	0.056	0.056	0.000	0.000	0.000	0.000
156	A	88	GLU	0	0.110	0.000	18.278	0.045	0.045	0.000	0.000	0.000	0.000
157	A	88	GLU	-1	-0.916	-0.768	15.996	-0.445	-0.445	0.000	0.000	0.000	0.000
158	A	89	GLU	0	0.042	-0.138	19.625	0.037	0.037	0.000	0.000	0.000	0.000
159	A	89	GLU	-1	-0.867	-0.765	18.115	-0.183	-0.183	0.000	0.000	0.000	0.000
160	A	90	ARG	0	-0.016	-0.120	21.103	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	90	ARG	1	0.909	1.088	24.318	0.236	0.236	0.000	0.000	0.000	0.000
162	A	91	ARG	0	0.061	-0.067	24.722	0.015	0.015	0.000	0.000	0.000	0.000
163	A	91	ARG	1	0.764	0.964	20.712	0.140	0.140	0.000	0.000	0.000	0.000
164	A	92	ARG	0	0.141	-0.056	26.227	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	92	ARG	1	0.839	1.038	29.641	0.072	0.072	0.000	0.000	0.000	0.000
166	A	93	THR	0	0.065	-0.092	28.626	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	93	THR	0	0.012	0.084	32.168	0.001	0.001	0.000	0.000	0.000	0.000
168	A	94	ARG	0	0.195	-0.009	30.492	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	94	ARG	1	0.763	1.017	27.635	0.076	0.076	0.000	0.000	0.000	0.000
170	A	95	GLN	0	0.041	-0.090	26.190	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	95	GLN	0	-0.074	0.088	25.137	0.005	0.005	0.000	0.000	0.000	0.000
172	A	96	PHE	0	0.104	-0.079	25.319	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	96	PHE	0	-0.110	0.068	25.606	0.002	0.002	0.000	0.000	0.000	0.000
174	A	97	LEU	0	0.083	-0.080	26.614	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	97	LEU	0	-0.094	0.080	30.617	0.002	0.002	0.000	0.000	0.000	0.000
176	A	98	ASP	0	0.097	-0.066	26.780	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	98	ASP	-1	-0.892	-0.844	26.101	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	99	TYR	0	0.189	-0.048	23.394	0.005	0.005	0.000	0.000	0.000	0.000
179	A	99	TYR	0	-0.116	0.086	18.288	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	100	LEU	0	0.105	-0.088	24.061	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	100	LEU	0	-0.112	0.080	26.851	0.001	0.001	0.000	0.000	0.000	0.000
182	A	101	GLN	0	0.074	-0.102	26.539	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	101	GLN	0	-0.123	0.077	28.120	0.005	0.005	0.000	0.000	0.000	0.000
184	A	102	GLU	0	0.058	-0.137	24.278	0.006	0.006	0.000	0.000	0.000	0.000
185	A	102	GLU	-1	-0.967	-0.837	21.205	-0.203	-0.203	0.000	0.000	0.000	0.000
186	A	103	PHE	0	0.099	-0.054	23.017	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	103	PHE	0	-0.129	0.057	22.427	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	104	LEU	0	0.026	-0.130	23.963	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	104	LEU	0	-0.103	0.093	28.242	0.002	0.002	0.000	0.000	0.000	0.000
190	A	105	GLY	0	-0.011	-0.109	26.704	0.008	0.008	0.000	0.000	0.000	0.000
191	A	106	VAL	0	0.056	0.015	23.185	0.023	0.023	0.000	0.000	0.000	0.000
192	A	106	VAL	0	-0.047	0.110	21.390	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	107	LEU	0	0.137	-0.122	24.607	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	107	LEU	0	-0.122	0.107	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	108	SER	0	-0.047	-0.111	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	108	SER	0	-0.038	0.073	28.665	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	109	THR	0	-0.025	-0.107	26.478	0.015	0.015	0.000	0.000	0.000	0.000
198	A	109	THR	0	-0.002	0.099	24.781	0.007	0.007	0.000	0.000	0.000	0.000
199	A	110	GLU	0	0.048	-0.080	23.962	0.006	0.006	0.000	0.000	0.000	0.000
200	A	110	GLU	-1	-1.039	-0.870	20.630	-0.360	-0.360	0.000	0.000	0.000	0.000
201	A	111	TRP	0	-0.089	-0.136	24.690	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	111	TRP	0	0.019	-0.008	25.688	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)