FMO DATABASE

FMODB ID: N639Q

Calculation Name: 2B5I-B-Xray547

Preferred Name: Interleukin-2 receptor alpha chain

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B5I

Chain ID: B

ChEMBL ID: CHEMBL1778

UniProt ID: P01589

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2295603.391597
FMO2-HF: Nuclear repulsion	2212001.656969
FMO2-HF: Total energy	-83601.734628
FMO2-MP2: Total energy	-83843.140191

3D Structure Molmil

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:6:SER)

Summations of interaction energy for fragment #1(B:6:SER)

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.
-169.037	-177.094	45.524	-21.219	-16.246	-0.194

Interaction energy analysis for fragmet #1(B:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.852

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	8	PHE	0	0.011	-0.012	3.750	-1.237	0.282	-0.022	-0.753	-0.743	0.000
16	B	22	TRP	0	0.040	0.008	4.613	-2.787	-2.662	-0.001	-0.010	-0.114	0.000
17	B	23	SER	0	0.054	0.034	2.571	-9.512	-6.046	0.417	-2.079	-1.804	-0.024
18	B	24	GLN	0	0.022	0.005	2.205	-24.281	-23.772	5.029	-2.967	-2.571	-0.034
19	B	25	ASP	-1	-0.803	-0.896	1.595	-155.558	-169.392	40.064	-15.348	-10.881	-0.135
20	B	26	GLY	0	-0.017	0.014	3.257	10.516	10.674	0.037	-0.062	-0.133	-0.001
4	B	9	THR	0	-0.016	-0.011	6.710	2.235	2.235	0.000	0.000	0.000	0.000
5	B	10	CYS	0	-0.065	-0.022	9.927	-0.234	-0.234	0.000	0.000	0.000	0.000
6	B	11	PHE	0	0.070	0.025	13.284	0.146	0.146	0.000	0.000	0.000	0.000
7	B	12	TYR	0	-0.073	-0.047	16.896	0.280	0.280	0.000	0.000	0.000	0.000
8	B	13	ASN	0	0.070	0.031	20.331	0.183	0.183	0.000	0.000	0.000	0.000
9	B	14	SER	0	-0.004	0.005	23.086	0.829	0.829	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.844	0.927	25.574	10.564	10.564	0.000	0.000	0.000	0.000
11	B	16	ALA	0	0.005	0.023	25.936	-0.126	-0.126	0.000	0.000	0.000	0.000
12	B	17	GLN	0	-0.001	-0.001	20.156	0.438	0.438	0.000	0.000	0.000	0.000
13	B	18	ILE	0	0.010	0.013	16.337	0.105	0.105	0.000	0.000	0.000	0.000
14	B	19	SER	0	-0.027	-0.008	15.951	0.020	0.020	0.000	0.000	0.000	0.000
15	B	21	VAL	0	0.027	0.011	7.914	1.029	1.029	0.000	0.000	0.000	0.000
21	B	27	ALA	0	-0.011	-0.006	6.823	4.259	4.259	0.000	0.000	0.000	0.000
22	B	28	LEU	0	-0.019	0.015	8.246	-2.479	-2.479	0.000	0.000	0.000	0.000
23	B	29	GLN	0	-0.020	-0.034	9.250	3.155	3.155	0.000	0.000	0.000	0.000
24	B	30	ASP	-1	-0.773	-0.867	11.483	-18.522	-18.522	0.000	0.000	0.000	0.000
25	B	31	THR	0	-0.044	-0.027	13.180	-0.459	-0.459	0.000	0.000	0.000	0.000
26	B	32	SER	0	-0.058	-0.025	14.562	0.310	0.310	0.000	0.000	0.000	0.000
27	B	33	CYS	0	0.054	-0.003	9.849	-3.411	-3.411	0.000	0.000	0.000	0.000
28	B	34	GLN	0	0.023	0.017	12.581	1.590	1.590	0.000	0.000	0.000	0.000
29	B	35	VAL	0	0.022	0.008	11.489	-1.643	-1.643	0.000	0.000	0.000	0.000
30	B	36	HIS	0	-0.036	-0.037	13.680	2.046	2.046	0.000	0.000	0.000	0.000
31	B	37	ALA	0	-0.009	-0.007	15.927	-0.772	-0.772	0.000	0.000	0.000	0.000
32	B	38	TRP	0	0.037	0.002	18.092	1.466	1.466	0.000	0.000	0.000	0.000
33	B	39	PRO	0	-0.018	-0.012	20.656	-0.338	-0.338	0.000	0.000	0.000	0.000
34	B	40	ASP	-1	-0.749	-0.845	22.969	-12.270	-12.270	0.000	0.000	0.000	0.000
35	B	41	ARG	1	0.816	0.890	24.461	12.210	12.210	0.000	0.000	0.000	0.000
36	B	42	ARG	1	0.786	0.870	26.635	11.648	11.648	0.000	0.000	0.000	0.000
37	B	43	ARG	1	0.926	0.955	27.933	9.890	9.890	0.000	0.000	0.000	0.000
38	B	44	TRP	0	0.018	0.014	23.017	0.163	0.163	0.000	0.000	0.000	0.000
39	B	45	GLN	0	-0.008	-0.003	22.105	0.110	0.110	0.000	0.000	0.000	0.000
40	B	46	GLN	0	-0.021	-0.009	21.127	0.311	0.311	0.000	0.000	0.000	0.000
41	B	47	THR	0	-0.015	-0.009	18.300	-0.693	-0.693	0.000	0.000	0.000	0.000
42	B	48	CYS	0	-0.031	-0.009	12.330	1.272	1.272	0.000	0.000	0.000	0.000
43	B	49	GLU	-1	-0.904	-0.951	16.027	-17.171	-17.171	0.000	0.000	0.000	0.000
44	B	50	LEU	0	-0.048	-0.025	9.589	-0.237	-0.237	0.000	0.000	0.000	0.000
45	B	51	LEU	0	0.027	0.018	13.207	0.125	0.125	0.000	0.000	0.000	0.000
46	B	52	PRO	0	-0.016	-0.005	11.937	-1.557	-1.557	0.000	0.000	0.000	0.000
47	B	53	VAL	0	-0.007	-0.005	11.880	1.600	1.600	0.000	0.000	0.000	0.000
48	B	54	SER	0	0.002	-0.003	10.383	1.291	1.291	0.000	0.000	0.000	0.000
49	B	55	GLN	0	0.009	-0.003	10.896	-2.245	-2.245	0.000	0.000	0.000	0.000
50	B	56	ALA	0	-0.001	0.007	6.305	-0.186	-0.186	0.000	0.000	0.000	0.000
51	B	57	SER	0	-0.031	-0.023	5.832	-8.057	-8.057	0.000	0.000	0.000	0.000
52	B	58	TRP	0	0.027	0.016	6.383	1.997	1.997	0.000	0.000	0.000	0.000
53	B	59	ALA	0	0.024	0.014	9.511	-1.780	-1.780	0.000	0.000	0.000	0.000
54	B	61	ASN	0	0.022	0.020	14.624	-0.016	-0.016	0.000	0.000	0.000	0.000
55	B	62	LEU	0	0.033	0.025	16.206	0.638	0.638	0.000	0.000	0.000	0.000
56	B	63	ILE	0	0.035	0.014	19.444	0.338	0.338	0.000	0.000	0.000	0.000
57	B	64	LEU	0	0.007	0.001	21.397	0.291	0.291	0.000	0.000	0.000	0.000
58	B	65	GLY	0	-0.021	-0.025	25.038	0.510	0.510	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.040	0.033	28.133	-0.174	-0.174	0.000	0.000	0.000	0.000
60	B	67	PRO	0	0.058	0.025	28.349	-0.086	-0.086	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.768	-0.885	28.777	-10.369	-10.369	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.101	-0.047	30.228	0.158	0.158	0.000	0.000	0.000	0.000
63	B	70	GLN	0	0.015	0.000	28.421	-0.104	-0.104	0.000	0.000	0.000	0.000
64	B	71	LYS	1	0.872	0.943	26.642	10.840	10.840	0.000	0.000	0.000	0.000
65	B	72	LEU	0	-0.034	-0.003	22.500	-0.112	-0.112	0.000	0.000	0.000	0.000
66	B	73	THR	0	0.025	0.002	26.752	0.391	0.391	0.000	0.000	0.000	0.000
67	B	74	THR	0	0.030	0.009	26.755	-0.424	-0.424	0.000	0.000	0.000	0.000
68	B	75	VAL	0	-0.011	0.002	27.166	-0.085	-0.085	0.000	0.000	0.000	0.000
69	B	76	ASP	-1	-0.781	-0.859	24.771	-11.692	-11.692	0.000	0.000	0.000	0.000
70	B	77	ILE	0	-0.015	-0.009	20.044	-0.402	-0.402	0.000	0.000	0.000	0.000
71	B	78	VAL	0	-0.022	-0.015	18.464	0.399	0.399	0.000	0.000	0.000	0.000
72	B	79	THR	0	0.008	0.001	16.283	-0.674	-0.674	0.000	0.000	0.000	0.000
73	B	80	LEU	0	-0.056	-0.026	13.413	0.477	0.477	0.000	0.000	0.000	0.000
74	B	81	ARG	1	0.922	0.950	12.156	18.237	18.237	0.000	0.000	0.000	0.000
75	B	82	VAL	0	0.025	0.025	7.984	0.926	0.926	0.000	0.000	0.000	0.000
76	B	83	LEU	0	-0.028	-0.009	10.395	-0.389	-0.389	0.000	0.000	0.000	0.000
77	B	85	ARG	1	0.913	0.962	12.518	16.467	16.467	0.000	0.000	0.000	0.000
78	B	86	GLU	-1	-0.777	-0.861	14.442	-18.781	-18.781	0.000	0.000	0.000	0.000
79	B	87	GLY	0	-0.013	-0.008	16.114	0.969	0.969	0.000	0.000	0.000	0.000
80	B	88	VAL	0	-0.026	-0.017	19.777	0.176	0.176	0.000	0.000	0.000	0.000
81	B	89	ARG	1	0.862	0.922	18.220	16.651	16.651	0.000	0.000	0.000	0.000
82	B	90	TRP	0	0.050	0.026	15.005	-0.230	-0.230	0.000	0.000	0.000	0.000
83	B	91	ARG	1	0.858	0.932	11.267	24.482	24.482	0.000	0.000	0.000	0.000
84	B	92	VAL	0	-0.012	-0.018	10.741	-0.926	-0.926	0.000	0.000	0.000	0.000
85	B	93	MET	0	-0.012	-0.007	6.154	0.556	0.556	0.000	0.000	0.000	0.000
86	B	94	ALA	0	-0.003	0.001	5.943	-6.084	-6.084	0.000	0.000	0.000	0.000
87	B	95	ILE	0	0.005	-0.009	7.775	3.797	3.797	0.000	0.000	0.000	0.000
88	B	96	GLN	0	0.007	0.001	10.207	0.086	0.086	0.000	0.000	0.000	0.000
89	B	97	ASP	-1	-0.844	-0.899	12.779	-17.354	-17.354	0.000	0.000	0.000	0.000
90	B	98	PHE	0	-0.015	-0.011	15.300	0.629	0.629	0.000	0.000	0.000	0.000
91	B	99	LYS	1	1.034	1.018	17.122	15.234	15.234	0.000	0.000	0.000	0.000
92	B	100	PRO	0	0.006	0.004	20.095	-0.236	-0.236	0.000	0.000	0.000	0.000
93	B	101	PHE	0	-0.013	-0.028	21.493	-0.116	-0.116	0.000	0.000	0.000	0.000
94	B	102	GLU	-1	-0.853	-0.918	20.116	-13.149	-13.149	0.000	0.000	0.000	0.000
95	B	103	ASN	0	-0.027	0.000	15.730	-1.391	-1.391	0.000	0.000	0.000	0.000
96	B	104	LEU	0	-0.015	0.003	18.436	-0.296	-0.296	0.000	0.000	0.000	0.000
97	B	105	ARG	1	0.932	0.971	16.017	17.301	17.301	0.000	0.000	0.000	0.000
98	B	106	LEU	0	0.001	0.008	20.704	-0.072	-0.072	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.011	-0.015	23.262	-0.685	-0.685	0.000	0.000	0.000	0.000
100	B	108	ALA	0	0.009	0.007	25.133	0.225	0.225	0.000	0.000	0.000	0.000
101	B	109	PRO	0	-0.061	-0.019	26.842	0.173	0.173	0.000	0.000	0.000	0.000
102	B	110	ILE	0	-0.006	-0.008	30.558	-0.174	-0.174	0.000	0.000	0.000	0.000
103	B	111	SER	0	-0.019	-0.049	32.945	0.099	0.099	0.000	0.000	0.000	0.000
104	B	112	LEU	0	-0.049	-0.011	33.032	0.213	0.213	0.000	0.000	0.000	0.000
105	B	113	GLN	0	-0.021	-0.006	36.901	0.243	0.243	0.000	0.000	0.000	0.000
106	B	114	VAL	0	0.021	0.006	40.567	-0.019	-0.019	0.000	0.000	0.000	0.000
107	B	115	VAL	0	-0.045	-0.009	43.176	0.087	0.087	0.000	0.000	0.000	0.000
108	B	116	HIS	0	-0.046	-0.046	45.554	0.143	0.143	0.000	0.000	0.000	0.000
109	B	117	VAL	0	-0.009	-0.002	46.099	-0.133	-0.133	0.000	0.000	0.000	0.000
110	B	118	GLU	-1	-0.862	-0.924	48.306	-6.037	-6.037	0.000	0.000	0.000	0.000
111	B	119	THR	0	0.024	-0.005	49.611	-0.094	-0.094	0.000	0.000	0.000	0.000
112	B	120	HIS	0	0.034	0.022	48.851	-0.056	-0.056	0.000	0.000	0.000	0.000
113	B	121	ARG	1	0.766	0.853	46.539	6.408	6.408	0.000	0.000	0.000	0.000
114	B	122	CYS	0	-0.047	-0.016	42.773	0.067	0.067	0.000	0.000	0.000	0.000
115	B	123	ASN	0	0.034	0.032	43.188	-0.291	-0.291	0.000	0.000	0.000	0.000
116	B	124	ILE	0	0.013	0.010	37.991	0.029	0.029	0.000	0.000	0.000	0.000
117	B	125	SER	0	-0.005	-0.005	39.441	-0.040	-0.040	0.000	0.000	0.000	0.000
118	B	126	TRP	0	-0.004	-0.013	33.910	-0.104	-0.104	0.000	0.000	0.000	0.000
119	B	127	GLU	-1	-0.831	-0.875	35.474	-8.350	-8.350	0.000	0.000	0.000	0.000
120	B	128	ILE	0	-0.058	-0.039	31.318	-0.386	-0.386	0.000	0.000	0.000	0.000
121	B	129	SER	0	0.028	0.018	29.067	0.142	0.142	0.000	0.000	0.000	0.000
122	B	130	GLN	0	0.025	-0.001	26.611	-0.260	-0.260	0.000	0.000	0.000	0.000
123	B	131	ALA	0	-0.006	0.000	28.008	-0.469	-0.469	0.000	0.000	0.000	0.000
124	B	132	SER	0	-0.019	-0.026	29.079	0.441	0.441	0.000	0.000	0.000	0.000
125	B	133	HIS	0	0.055	0.020	30.915	0.063	0.063	0.000	0.000	0.000	0.000
126	B	134	TYR	0	-0.063	-0.036	30.377	0.383	0.383	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.030	0.009	26.392	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	136	GLU	-1	-0.815	-0.887	32.101	-8.152	-8.152	0.000	0.000	0.000	0.000
129	B	137	ARG	1	0.861	0.898	35.439	7.771	7.771	0.000	0.000	0.000	0.000
130	B	138	HIS	1	0.852	0.936	32.051	9.076	9.076	0.000	0.000	0.000	0.000
131	B	139	LEU	0	0.000	-0.004	29.236	-0.407	-0.407	0.000	0.000	0.000	0.000
132	B	140	GLU	-1	-0.872	-0.925	28.088	-10.393	-10.393	0.000	0.000	0.000	0.000
133	B	141	PHE	0	-0.022	-0.019	29.586	-0.300	-0.300	0.000	0.000	0.000	0.000
134	B	142	GLU	-1	-0.798	-0.880	26.505	-11.398	-11.398	0.000	0.000	0.000	0.000
135	B	143	ALA	0	-0.011	-0.005	29.876	-0.163	-0.163	0.000	0.000	0.000	0.000
136	B	144	ARG	1	0.888	0.965	26.396	11.085	11.085	0.000	0.000	0.000	0.000
137	B	145	THR	0	0.009	-0.008	32.365	0.060	0.060	0.000	0.000	0.000	0.000
138	B	146	LEU	0	-0.007	0.024	32.814	0.012	0.012	0.000	0.000	0.000	0.000
139	B	147	SER	0	0.009	-0.008	35.443	0.262	0.262	0.000	0.000	0.000	0.000
140	B	148	PRO	0	0.033	-0.001	37.843	-0.143	-0.143	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.023	0.003	39.138	-0.032	-0.032	0.000	0.000	0.000	0.000
142	B	150	HIS	1	0.835	0.923	35.033	8.266	8.266	0.000	0.000	0.000	0.000
143	B	151	THR	0	0.018	-0.014	30.294	-0.110	-0.110	0.000	0.000	0.000	0.000
144	B	152	TRP	0	0.041	-0.005	28.609	0.127	0.127	0.000	0.000	0.000	0.000
145	B	153	GLU	-1	-0.948	-0.987	25.477	-11.530	-11.530	0.000	0.000	0.000	0.000
146	B	154	GLU	-1	-0.840	-0.892	28.184	-9.146	-9.146	0.000	0.000	0.000	0.000
147	B	155	ALA	0	-0.024	0.005	31.072	0.304	0.304	0.000	0.000	0.000	0.000
148	B	156	PRO	0	-0.035	-0.022	30.980	-0.270	-0.270	0.000	0.000	0.000	0.000
149	B	157	LEU	0	-0.012	0.000	26.646	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	158	LEU	0	-0.013	-0.006	31.102	0.210	0.210	0.000	0.000	0.000	0.000
151	B	159	THR	0	-0.022	-0.020	31.374	-0.263	-0.263	0.000	0.000	0.000	0.000
152	B	160	LEU	0	0.006	0.009	32.713	0.309	0.309	0.000	0.000	0.000	0.000
153	B	161	LYS	1	0.969	0.983	32.168	8.944	8.944	0.000	0.000	0.000	0.000
154	B	162	GLN	0	-0.002	-0.015	33.986	0.024	0.024	0.000	0.000	0.000	0.000
155	B	163	LYS	1	0.903	0.962	34.727	8.673	8.673	0.000	0.000	0.000	0.000
156	B	164	GLN	0	-0.046	-0.021	35.637	0.293	0.293	0.000	0.000	0.000	0.000
157	B	165	GLU	-1	-0.880	-0.955	35.388	-8.985	-8.985	0.000	0.000	0.000	0.000
158	B	166	TRP	0	0.028	0.012	37.344	0.080	0.080	0.000	0.000	0.000	0.000
159	B	167	ILE	0	-0.018	-0.012	36.911	-0.100	-0.100	0.000	0.000	0.000	0.000
160	B	168	CYS	-1	-0.785	-0.846	39.999	-6.904	-6.904	0.000	0.000	0.000	0.000
161	B	169	LEU	0	-0.054	-0.018	38.293	-0.107	-0.107	0.000	0.000	0.000	0.000
162	B	170	GLU	-1	-0.777	-0.905	42.349	-6.496	-6.496	0.000	0.000	0.000	0.000
163	B	171	THR	0	-0.082	-0.040	44.013	-0.070	-0.070	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.030	0.002	42.207	-0.100	-0.100	0.000	0.000	0.000	0.000
165	B	173	THR	0	-0.026	-0.021	45.704	0.190	0.190	0.000	0.000	0.000	0.000
166	B	174	PRO	0	0.059	0.040	47.453	-0.105	-0.105	0.000	0.000	0.000	0.000
167	B	175	ASP	-1	-0.849	-0.895	49.182	-6.406	-6.406	0.000	0.000	0.000	0.000
168	B	176	THR	0	-0.037	-0.019	43.509	-0.075	-0.075	0.000	0.000	0.000	0.000
169	B	177	GLN	0	-0.040	-0.028	41.621	-0.077	-0.077	0.000	0.000	0.000	0.000
170	B	178	TYR	0	0.035	0.010	39.568	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	179	GLU	-1	-0.885	-0.942	34.116	-9.258	-9.258	0.000	0.000	0.000	0.000
172	B	180	PHE	0	0.000	-0.002	34.966	-0.067	-0.067	0.000	0.000	0.000	0.000
173	B	181	GLN	0	-0.015	-0.001	27.415	-0.195	-0.195	0.000	0.000	0.000	0.000
174	B	182	VAL	0	0.016	0.007	30.567	0.063	0.063	0.000	0.000	0.000	0.000
175	B	183	ARG	1	0.826	0.901	21.955	12.300	12.300	0.000	0.000	0.000	0.000
176	B	184	VAL	0	0.045	0.014	26.660	0.356	0.356	0.000	0.000	0.000	0.000
177	B	185	LYS	1	0.852	0.930	22.602	11.391	11.391	0.000	0.000	0.000	0.000
178	B	186	PRO	0	0.019	0.010	24.454	0.485	0.485	0.000	0.000	0.000	0.000
179	B	187	LEU	0	-0.022	-0.009	25.765	-0.282	-0.282	0.000	0.000	0.000	0.000
180	B	188	GLN	0	-0.052	-0.016	25.380	0.253	0.253	0.000	0.000	0.000	0.000
181	B	189	GLY	0	0.040	0.029	22.416	-0.283	-0.283	0.000	0.000	0.000	0.000
182	B	190	GLU	-1	-0.950	-0.977	18.566	-15.649	-15.649	0.000	0.000	0.000	0.000
183	B	191	PHE	0	-0.023	-0.011	14.953	-0.570	-0.570	0.000	0.000	0.000	0.000
184	B	192	THR	0	-0.079	-0.051	17.260	-0.873	-0.873	0.000	0.000	0.000	0.000
185	B	193	THR	0	-0.041	-0.023	16.272	0.056	0.056	0.000	0.000	0.000	0.000
186	B	194	TRP	0	0.002	-0.012	19.677	0.366	0.366	0.000	0.000	0.000	0.000
187	B	195	SER	0	-0.025	-0.008	20.862	-0.537	-0.537	0.000	0.000	0.000	0.000
188	B	196	PRO	0	-0.035	-0.029	20.740	0.011	0.011	0.000	0.000	0.000	0.000
189	B	197	TRP	0	0.029	0.016	22.856	0.457	0.457	0.000	0.000	0.000	0.000
190	B	198	SER	0	0.023	0.019	26.090	-0.240	-0.240	0.000	0.000	0.000	0.000
191	B	199	GLN	0	0.002	-0.006	28.105	-0.446	-0.446	0.000	0.000	0.000	0.000
192	B	200	PRO	0	-0.006	0.006	30.170	0.132	0.132	0.000	0.000	0.000	0.000
193	B	201	LEU	0	-0.014	0.000	32.783	0.129	0.129	0.000	0.000	0.000	0.000
194	B	202	ALA	0	0.014	0.006	36.412	0.064	0.064	0.000	0.000	0.000	0.000
195	B	203	PHE	0	-0.022	-0.019	38.658	0.141	0.141	0.000	0.000	0.000	0.000
196	B	204	ARG	1	0.833	0.897	42.112	6.601	6.601	0.000	0.000	0.000	0.000
197	B	205	THR	0	-0.025	-0.023	45.176	0.025	0.025	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.859	0.927	47.477	6.256	6.256	0.000	0.000	0.000	0.000
199	B	207	PRO	-1	-0.874	-0.929	51.223	-5.901	-5.901	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:SER)