FMO DATABASE

FMODB ID: 2MRRR

Calculation Name: 2JEM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JEM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7X4S4

Base Structure: X-ray

Registration Date: 2025-10-05

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3009170.917634
FMO2-HF: Nuclear repulsion	2919178.974234
FMO2-HF: Total energy	-89991.9434
FMO2-MP2: Total energy	-90260.467438

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(A:30:ALA)

Summations of interaction energy for fragment #1(A:30:ALA)

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.
-62.424	-60.367	12.512	-8.253	-6.317	-0.084

Interaction energy analysis for fragmet #1(A:30:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.893

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	A	32	SER	0	-0.042	-0.019	3.854	2.245	4.030	-0.021	-0.940	-0.823	-0.002
10	A	39	LEU	0	-0.013	0.017	2.835	-2.821	-2.323	0.298	-0.182	-0.615	-0.001
37	A	66	TYR	0	-0.014	-0.038	4.194	-5.964	-5.746	-0.001	-0.069	-0.148	0.000
38	A	67	HIS	0	-0.035	-0.022	2.980	3.797	5.036	0.012	-0.512	-0.740	-0.002
39	A	68	ASN	0	-0.067	-0.035	1.736	-64.085	-65.904	12.225	-6.523	-3.882	-0.079
40	A	69	SER	0	0.026	0.004	4.000	6.381	6.517	-0.001	-0.027	-0.109	0.000
4	A	33	SER	0	0.034	0.018	6.703	0.163	0.163	0.000	0.000	0.000	0.000
5	A	34	ASN	0	-0.014	0.013	10.530	2.925	2.925	0.000	0.000	0.000	0.000
6	A	35	PRO	0	0.041	0.010	12.775	-1.094	-1.094	0.000	0.000	0.000	0.000
7	A	36	SER	0	-0.039	-0.022	14.448	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	37	ASP	-1	-0.735	-0.849	8.763	-27.162	-27.162	0.000	0.000	0.000	0.000
9	A	38	LYS	1	0.870	0.931	9.145	19.939	19.939	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.006	-0.020	6.118	2.289	2.289	0.000	0.000	0.000	0.000
12	A	41	PHE	0	0.018	0.010	6.594	-3.168	-3.168	0.000	0.000	0.000	0.000
13	A	42	LYS	1	0.871	0.923	8.512	24.231	24.231	0.000	0.000	0.000	0.000
14	A	43	ASN	0	0.000	-0.003	11.689	0.577	0.577	0.000	0.000	0.000	0.000
15	A	44	LYS	1	0.916	0.968	10.944	22.993	22.993	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.884	0.976	12.439	17.300	17.300	0.000	0.000	0.000	0.000
17	A	46	TYR	0	-0.030	-0.030	11.559	1.706	1.706	0.000	0.000	0.000	0.000
18	A	47	TYR	0	0.015	-0.004	9.505	-1.227	-1.227	0.000	0.000	0.000	0.000
19	A	48	ILE	0	0.024	0.032	6.684	2.170	2.170	0.000	0.000	0.000	0.000
20	A	49	PHE	0	-0.001	-0.015	9.363	-1.064	-1.064	0.000	0.000	0.000	0.000
21	A	50	ASN	0	0.032	-0.006	11.137	0.761	0.761	0.000	0.000	0.000	0.000
22	A	51	ASN	0	-0.062	-0.026	12.769	1.541	1.541	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.025	0.014	15.517	0.627	0.627	0.000	0.000	0.000	0.000
24	A	53	TRP	0	-0.044	-0.044	18.145	0.448	0.448	0.000	0.000	0.000	0.000
25	A	54	GLY	0	0.015	-0.002	21.868	0.633	0.633	0.000	0.000	0.000	0.000
26	A	55	ALA	0	-0.008	-0.007	19.912	0.147	0.147	0.000	0.000	0.000	0.000
27	A	56	ASP	-1	-0.907	-0.949	21.797	-12.598	-12.598	0.000	0.000	0.000	0.000
28	A	57	GLN	0	-0.038	-0.012	25.174	0.584	0.584	0.000	0.000	0.000	0.000
29	A	58	VAL	0	-0.041	-0.013	23.942	0.349	0.349	0.000	0.000	0.000	0.000
30	A	59	SER	0	0.024	0.009	24.211	-0.428	-0.428	0.000	0.000	0.000	0.000
31	A	60	GLY	0	0.010	-0.001	22.718	0.097	0.097	0.000	0.000	0.000	0.000
32	A	61	TRP	0	-0.012	0.003	15.931	-0.870	-0.870	0.000	0.000	0.000	0.000
33	A	62	TRP	0	0.009	-0.002	13.482	-0.582	-0.582	0.000	0.000	0.000	0.000
34	A	63	GLN	0	-0.001	-0.015	13.705	1.500	1.500	0.000	0.000	0.000	0.000
35	A	64	THR	0	-0.010	0.000	8.078	0.241	0.241	0.000	0.000	0.000	0.000
36	A	65	ILE	0	-0.010	0.004	7.118	0.414	0.414	0.000	0.000	0.000	0.000
41	A	70	ASP	-1	-0.834	-0.934	7.166	-29.490	-29.490	0.000	0.000	0.000	0.000
42	A	71	SER	0	-0.045	-0.021	9.933	2.732	2.732	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.872	-0.929	7.837	-35.287	-35.287	0.000	0.000	0.000	0.000
44	A	73	MET	0	-0.008	0.015	6.563	-7.112	-7.112	0.000	0.000	0.000	0.000
45	A	74	GLY	0	0.010	0.015	7.627	4.998	4.998	0.000	0.000	0.000	0.000
46	A	75	TRP	0	0.003	-0.017	8.830	-3.891	-3.891	0.000	0.000	0.000	0.000
47	A	76	VAL	0	-0.001	0.006	10.351	1.860	1.860	0.000	0.000	0.000	0.000
48	A	77	TRP	0	0.018	-0.001	12.874	-1.020	-1.020	0.000	0.000	0.000	0.000
49	A	78	ASN	0	0.010	0.025	16.158	1.065	1.065	0.000	0.000	0.000	0.000
50	A	79	TRP	0	0.032	-0.001	18.335	0.376	0.376	0.000	0.000	0.000	0.000
51	A	80	PRO	0	-0.005	0.010	22.106	0.537	0.537	0.000	0.000	0.000	0.000
52	A	81	SER	0	0.004	-0.011	25.234	0.475	0.475	0.000	0.000	0.000	0.000
53	A	82	ASN	0	0.018	-0.001	27.694	-0.240	-0.240	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.029	0.028	29.913	0.191	0.191	0.000	0.000	0.000	0.000
55	A	84	SER	0	0.013	-0.004	29.480	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	85	THR	0	-0.005	-0.001	28.166	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	86	VAL	0	0.005	0.011	22.904	-0.189	-0.189	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.813	0.903	22.384	12.113	12.113	0.000	0.000	0.000	0.000
59	A	88	ALA	0	0.036	0.018	17.866	-0.419	-0.419	0.000	0.000	0.000	0.000
60	A	89	TYR	0	0.033	0.038	18.854	0.568	0.568	0.000	0.000	0.000	0.000
61	A	90	PRO	0	-0.034	0.028	13.803	-0.390	-0.390	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.028	-0.018	13.807	1.031	1.031	0.000	0.000	0.000	0.000
63	A	92	ILE	0	-0.049	-0.019	11.321	-1.820	-1.820	0.000	0.000	0.000	0.000
64	A	93	VAL	0	0.004	0.001	13.194	1.738	1.738	0.000	0.000	0.000	0.000
65	A	94	SER	0	0.014	-0.007	14.361	-1.264	-1.264	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.006	0.009	17.076	0.932	0.932	0.000	0.000	0.000	0.000
67	A	96	TRP	0	-0.040	-0.022	18.614	-0.822	-0.822	0.000	0.000	0.000	0.000
68	A	97	HIS	1	0.842	0.877	17.875	15.589	15.589	0.000	0.000	0.000	0.000
69	A	98	TRP	0	-0.006	0.008	19.369	-0.720	-0.720	0.000	0.000	0.000	0.000
70	A	99	THR	0	-0.044	-0.018	17.668	-0.579	-0.579	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.829	-0.893	20.926	-10.933	-10.933	0.000	0.000	0.000	0.000
72	A	101	GLY	0	-0.004	0.008	21.937	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	102	TYR	0	0.015	-0.001	20.466	-0.271	-0.271	0.000	0.000	0.000	0.000
74	A	103	THR	0	-0.024	-0.018	14.814	0.267	0.267	0.000	0.000	0.000	0.000
75	A	104	ALA	0	0.041	0.026	17.327	0.690	0.690	0.000	0.000	0.000	0.000
76	A	105	GLY	0	0.015	0.000	17.725	-0.675	-0.675	0.000	0.000	0.000	0.000
77	A	106	SER	0	-0.031	-0.032	18.327	0.229	0.229	0.000	0.000	0.000	0.000
78	A	107	GLY	0	-0.022	-0.007	19.737	0.150	0.150	0.000	0.000	0.000	0.000
79	A	108	PHE	0	-0.050	-0.011	20.646	0.586	0.586	0.000	0.000	0.000	0.000
80	A	109	PRO	0	-0.015	0.003	23.749	-0.230	-0.230	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.009	-0.012	26.552	0.381	0.381	0.000	0.000	0.000	0.000
82	A	111	ARG	1	0.891	0.947	28.809	8.566	8.566	0.000	0.000	0.000	0.000
83	A	112	LEU	0	0.003	0.005	31.537	0.006	0.006	0.000	0.000	0.000	0.000
84	A	113	SER	0	-0.019	-0.033	33.946	0.110	0.110	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.925	-0.954	33.535	-8.824	-8.824	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.073	-0.048	34.552	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	116	LYS	1	0.954	0.997	29.719	9.905	9.905	0.000	0.000	0.000	0.000
88	A	117	ASN	0	-0.041	-0.020	29.345	0.155	0.155	0.000	0.000	0.000	0.000
89	A	118	ILE	0	0.016	-0.001	24.592	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	119	ASN	0	0.004	0.013	25.162	0.154	0.154	0.000	0.000	0.000	0.000
91	A	120	THR	0	-0.002	-0.017	21.118	-0.370	-0.370	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.867	0.934	18.882	16.796	16.796	0.000	0.000	0.000	0.000
93	A	122	VAL	0	0.042	0.029	16.474	-0.987	-0.987	0.000	0.000	0.000	0.000
94	A	123	SER	0	-0.051	-0.046	16.987	1.317	1.317	0.000	0.000	0.000	0.000
95	A	124	TYR	0	-0.021	-0.016	15.957	-1.340	-1.340	0.000	0.000	0.000	0.000
96	A	125	SER	0	-0.023	-0.014	16.202	1.150	1.150	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.001	-0.006	16.414	-1.352	-1.352	0.000	0.000	0.000	0.000
98	A	127	SER	0	-0.017	0.011	17.845	1.130	1.130	0.000	0.000	0.000	0.000
99	A	128	ALA	0	0.038	0.013	18.591	-0.824	-0.824	0.000	0.000	0.000	0.000
100	A	129	ASN	0	-0.009	0.013	20.945	0.653	0.653	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.028	0.013	23.722	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	131	THR	0	-0.018	-0.011	25.822	0.347	0.347	0.000	0.000	0.000	0.000
103	A	132	TYR	0	-0.016	-0.009	21.978	-0.496	-0.496	0.000	0.000	0.000	0.000
104	A	133	ASN	0	-0.047	-0.028	22.920	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	134	ALA	0	0.030	0.006	19.753	-0.857	-0.857	0.000	0.000	0.000	0.000
106	A	135	ALA	0	-0.010	0.003	20.818	0.803	0.803	0.000	0.000	0.000	0.000
107	A	136	TYR	0	0.011	0.010	20.279	-0.995	-0.995	0.000	0.000	0.000	0.000
108	A	137	ASP	-1	-0.779	-0.881	21.087	-12.727	-12.727	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.030	-0.018	21.936	-0.431	-0.431	0.000	0.000	0.000	0.000
110	A	139	TRP	0	0.031	0.024	21.981	0.836	0.836	0.000	0.000	0.000	0.000
111	A	140	LEU	0	-0.010	-0.012	25.653	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	141	HIS	0	0.059	0.059	25.969	0.173	0.173	0.000	0.000	0.000	0.000
113	A	142	ASN	0	0.024	-0.001	30.915	0.039	0.039	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.023	-0.003	30.173	0.219	0.219	0.000	0.000	0.000	0.000
115	A	144	ASN	0	0.019	0.004	29.697	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	145	LYS	1	0.934	0.958	28.480	9.106	9.106	0.000	0.000	0.000	0.000
117	A	146	ALA	0	0.007	0.013	25.961	0.279	0.279	0.000	0.000	0.000	0.000
118	A	147	SER	0	0.035	-0.010	25.749	-0.375	-0.375	0.000	0.000	0.000	0.000
119	A	148	TRP	0	-0.004	-0.002	23.177	-0.262	-0.262	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.865	-0.933	24.507	-10.551	-10.551	0.000	0.000	0.000	0.000
121	A	150	SER	0	-0.052	-0.023	27.439	0.515	0.515	0.000	0.000	0.000	0.000
122	A	151	ALA	0	0.032	0.015	27.895	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	152	PRO	0	-0.040	-0.008	26.584	0.237	0.237	0.000	0.000	0.000	0.000
124	A	153	THR	0	-0.011	-0.030	29.370	0.247	0.247	0.000	0.000	0.000	0.000
125	A	154	ASP	-1	-0.832	-0.883	30.898	-8.913	-8.913	0.000	0.000	0.000	0.000
126	A	155	GLN	0	0.029	0.015	25.028	0.129	0.129	0.000	0.000	0.000	0.000
127	A	156	ILE	0	-0.054	-0.034	27.473	0.471	0.471	0.000	0.000	0.000	0.000
128	A	157	MET	0	0.023	0.033	24.453	-0.270	-0.270	0.000	0.000	0.000	0.000
129	A	158	ILE	0	-0.025	-0.018	25.446	0.515	0.515	0.000	0.000	0.000	0.000
130	A	159	TRP	0	-0.004	-0.010	24.821	-0.682	-0.682	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.016	-0.019	21.431	0.521	0.521	0.000	0.000	0.000	0.000
132	A	161	ASN	0	-0.015	0.002	23.005	0.368	0.368	0.000	0.000	0.000	0.000
133	A	162	ASN	0	0.013	-0.013	25.029	-0.358	-0.358	0.000	0.000	0.000	0.000
134	A	163	THR	0	0.009	0.002	25.267	0.257	0.257	0.000	0.000	0.000	0.000
135	A	164	ASN	0	-0.021	-0.023	27.396	0.082	0.082	0.000	0.000	0.000	0.000
136	A	165	ALA	0	0.041	0.039	27.720	0.169	0.169	0.000	0.000	0.000	0.000
137	A	166	GLY	0	-0.007	-0.009	29.787	0.315	0.315	0.000	0.000	0.000	0.000
138	A	167	PRO	0	-0.017	0.004	30.765	-0.271	-0.271	0.000	0.000	0.000	0.000
139	A	168	ALA	0	0.040	0.026	31.737	0.260	0.260	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.009	-0.014	33.604	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.024	-0.006	36.880	0.118	0.118	0.000	0.000	0.000	0.000
142	A	171	TYR	0	-0.036	-0.036	37.985	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.048	-0.015	39.490	0.199	0.199	0.000	0.000	0.000	0.000
144	A	173	GLU	-1	-0.748	-0.833	39.939	-7.541	-7.541	0.000	0.000	0.000	0.000
145	A	174	THR	0	-0.016	-0.009	37.588	-0.309	-0.309	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.003	0.021	36.019	0.207	0.207	0.000	0.000	0.000	0.000
147	A	176	SER	0	-0.008	-0.005	36.096	-0.353	-0.353	0.000	0.000	0.000	0.000
148	A	177	ILE	0	0.041	0.012	32.387	0.154	0.154	0.000	0.000	0.000	0.000
149	A	178	GLY	0	0.053	0.030	30.995	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	179	GLY	0	-0.012	-0.002	31.246	-0.216	-0.216	0.000	0.000	0.000	0.000
151	A	180	HIS	0	0.019	0.032	27.911	0.083	0.083	0.000	0.000	0.000	0.000
152	A	181	SER	0	0.003	-0.001	32.390	0.304	0.304	0.000	0.000	0.000	0.000
153	A	182	TRP	0	-0.048	-0.040	27.248	-0.401	-0.401	0.000	0.000	0.000	0.000
154	A	183	LYS	1	0.926	0.975	33.462	9.804	9.804	0.000	0.000	0.000	0.000
155	A	184	VAL	0	0.000	0.000	34.193	-0.348	-0.348	0.000	0.000	0.000	0.000
156	A	185	TYR	0	0.026	-0.001	34.115	0.229	0.229	0.000	0.000	0.000	0.000
157	A	186	LYS	1	0.935	0.981	34.981	8.040	8.040	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.022	0.000	35.641	0.214	0.214	0.000	0.000	0.000	0.000
159	A	188	TYR	0	-0.037	-0.010	35.114	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.014	0.003	29.844	0.034	0.034	0.000	0.000	0.000	0.000
161	A	190	ASP	-1	-0.859	-0.932	33.209	-8.748	-8.748	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.031	-0.018	30.078	-0.287	-0.287	0.000	0.000	0.000	0.000
163	A	192	GLY	0	0.021	0.022	31.665	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	193	GLY	0	-0.031	-0.033	34.318	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	194	GLY	0	-0.007	0.001	36.287	0.095	0.095	0.000	0.000	0.000	0.000
166	A	195	LYS	1	0.863	0.934	30.864	9.851	9.851	0.000	0.000	0.000	0.000
167	A	196	GLY	0	0.046	0.018	32.422	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	197	TRP	0	-0.055	-0.016	27.549	0.078	0.078	0.000	0.000	0.000	0.000
169	A	198	ASN	0	-0.047	-0.034	32.970	0.259	0.259	0.000	0.000	0.000	0.000
170	A	199	VAL	0	0.023	0.009	29.885	-0.321	-0.321	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.002	-0.003	31.387	0.435	0.435	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.007	0.002	30.265	-0.530	-0.530	0.000	0.000	0.000	0.000
173	A	202	PHE	0	0.001	0.004	30.040	0.413	0.413	0.000	0.000	0.000	0.000
174	A	203	ILE	0	0.018	0.009	29.463	-0.420	-0.420	0.000	0.000	0.000	0.000
175	A	204	ARG	1	0.853	0.926	28.143	11.318	11.318	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.042	-0.035	30.875	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.035	0.020	31.788	0.157	0.157	0.000	0.000	0.000	0.000
178	A	207	ASN	0	0.018	0.017	26.235	0.010	0.010	0.000	0.000	0.000	0.000
179	A	208	THR	0	-0.027	-0.020	24.632	0.283	0.283	0.000	0.000	0.000	0.000
180	A	209	GLN	0	0.077	0.055	21.240	-0.803	-0.803	0.000	0.000	0.000	0.000
181	A	210	SER	0	-0.033	-0.009	20.532	-0.721	-0.721	0.000	0.000	0.000	0.000
182	A	211	ALA	0	0.004	0.003	21.948	0.735	0.735	0.000	0.000	0.000	0.000
183	A	212	ASN	0	-0.008	-0.001	22.441	-0.890	-0.890	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.006	0.007	24.613	0.617	0.617	0.000	0.000	0.000	0.000
185	A	214	ASN	0	0.091	0.049	25.930	-0.580	-0.580	0.000	0.000	0.000	0.000
186	A	215	ILE	0	0.023	-0.002	24.595	0.366	0.366	0.000	0.000	0.000	0.000
187	A	216	ARG	1	0.886	0.950	28.103	9.667	9.667	0.000	0.000	0.000	0.000
188	A	217	ASP	-1	-0.891	-0.940	31.318	-9.415	-9.415	0.000	0.000	0.000	0.000
189	A	218	PHE	0	0.007	-0.003	29.267	0.272	0.272	0.000	0.000	0.000	0.000
190	A	219	THR	0	-0.001	-0.009	30.499	0.277	0.277	0.000	0.000	0.000	0.000
191	A	220	ASN	0	0.040	0.007	33.227	0.222	0.222	0.000	0.000	0.000	0.000
192	A	221	TYR	0	0.004	-0.026	35.694	0.178	0.178	0.000	0.000	0.000	0.000
193	A	222	LEU	0	-0.004	-0.018	32.886	0.231	0.231	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.044	-0.006	37.022	0.186	0.186	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.818	-0.909	38.842	-7.804	-7.804	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.052	-0.028	40.478	0.135	0.135	0.000	0.000	0.000	0.000
197	A	226	LYS	1	0.816	0.900	39.404	7.797	7.797	0.000	0.000	0.000	0.000
198	A	227	GLN	0	-0.024	0.011	41.599	0.167	0.167	0.000	0.000	0.000	0.000
199	A	228	TRP	0	0.010	-0.008	37.660	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	229	LEU	0	-0.033	-0.005	33.074	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	230	SER	0	0.043	0.032	37.438	0.053	0.053	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.872	0.911	36.661	8.010	8.010	0.000	0.000	0.000	0.000
203	A	232	THR	0	-0.001	0.003	37.100	-0.121	-0.121	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.843	0.916	33.074	8.807	8.807	0.000	0.000	0.000	0.000
205	A	234	TYR	0	0.027	-0.001	29.515	0.137	0.137	0.000	0.000	0.000	0.000
206	A	235	VAL	0	-0.004	0.005	25.305	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	236	SER	0	-0.014	-0.050	24.958	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	237	SER	0	-0.022	-0.033	19.958	-0.601	-0.601	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.029	-0.013	20.554	0.675	0.675	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.785	-0.844	17.633	-16.691	-16.691	0.000	0.000	0.000	0.000
211	A	240	PHE	0	-0.002	-0.018	16.083	0.934	0.934	0.000	0.000	0.000	0.000
212	A	241	GLY	0	0.061	0.032	15.883	-1.659	-1.659	0.000	0.000	0.000	0.000
213	A	242	THR	0	-0.039	-0.013	17.183	0.393	0.393	0.000	0.000	0.000	0.000
214	A	243	GLU	-1	-0.833	-0.892	19.004	-13.443	-13.443	0.000	0.000	0.000	0.000
215	A	244	VAL	0	-0.003	-0.008	19.136	0.323	0.323	0.000	0.000	0.000	0.000
216	A	245	PHE	0	-0.014	-0.011	22.163	0.110	0.110	0.000	0.000	0.000	0.000
217	A	246	GLY	0	0.018	0.015	24.917	0.289	0.289	0.000	0.000	0.000	0.000
218	A	247	GLY	0	0.017	0.020	23.909	0.066	0.066	0.000	0.000	0.000	0.000
219	A	248	THR	0	-0.020	-0.038	19.153	-0.408	-0.408	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.003	-0.005	18.116	0.826	0.826	0.000	0.000	0.000	0.000
221	A	250	GLN	0	-0.027	0.000	12.764	-0.270	-0.270	0.000	0.000	0.000	0.000
222	A	251	ILE	0	-0.014	-0.004	12.792	1.595	1.595	0.000	0.000	0.000	0.000
223	A	252	ASN	0	0.035	0.034	10.475	-4.160	-4.160	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.012	-0.023	11.365	2.777	2.777	0.000	0.000	0.000	0.000
225	A	254	SER	0	0.016	0.007	11.337	-1.828	-1.828	0.000	0.000	0.000	0.000
226	A	255	ASN	0	-0.034	-0.026	13.531	0.051	0.051	0.000	0.000	0.000	0.000
227	A	256	TRP	0	0.051	0.023	13.066	0.485	0.485	0.000	0.000	0.000	0.000
228	A	257	ASP	-1	-0.823	-0.878	15.045	-18.955	-18.955	0.000	0.000	0.000	0.000
229	A	258	VAL	0	0.048	0.033	17.341	0.773	0.773	0.000	0.000	0.000	0.000
230	A	259	THR	0	-0.037	-0.031	19.514	-0.499	-0.499	0.000	0.000	0.000	0.000
231	A	260	VAL	0	-0.013	0.011	22.227	0.451	0.451	0.000	0.000	0.000	0.000
232	A	261	ARG	0	0.070	0.046	25.354	-0.118	-0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ALA)