FMO DATABASE

FMODB ID: RLMY8

Calculation Name: 2IXN-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IXN

Chain ID: A

ChEMBL ID:

UniProt ID: Q12461

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4755453.927923
FMO2-HF: Nuclear repulsion	4633221.231676
FMO2-HF: Total energy	-122232.696247
FMO2-MP2: Total energy	-122588.3084

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-137.973	-134.294	18.234	-12.177	-9.737	-0.14

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.744 / q_NPA : 0.849

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	5	LYS	1	0.892	0.948	3.840	39.654	41.810	-0.026	-1.103	-1.028	-0.003
111	A	113	GLU	-1	-0.938	-0.961	1.773	-114.149	-113.123	13.701	-8.704	-6.023	-0.105
112	A	114	GLN	0	-0.009	-0.015	2.196	-5.366	-4.869	4.560	-2.369	-2.689	-0.032
113	A	115	LEU	0	0.026	0.020	5.335	4.479	4.479	-0.001	-0.001	0.003	0.000
4	A	6	ARG	1	0.885	0.952	7.187	25.373	25.373	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.065	-0.039	10.487	-1.293	-1.293	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.060	0.044	12.669	1.047	1.047	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.063	-0.057	16.529	0.428	0.428	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.027	0.006	19.827	0.149	0.149	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.927	-0.977	23.150	-12.580	-12.580	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.795	-0.906	18.102	-16.473	-16.473	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.036	-0.008	20.063	-0.422	-0.422	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.977	0.995	22.147	11.356	11.356	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.006	-0.005	18.938	0.281	0.281	0.000	0.000	0.000	0.000
14	A	16	TRP	0	0.009	0.004	16.150	-0.851	-0.851	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.843	-0.917	20.353	-13.045	-13.045	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.959	-0.971	23.252	-11.724	-11.724	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.067	-0.029	18.337	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.023	-0.017	18.473	0.162	0.162	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.008	-0.004	13.849	0.596	0.596	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.848	0.944	16.918	14.009	14.009	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.007	0.011	19.614	0.523	0.523	0.000	0.000	0.000	0.000
22	A	24	HIS	0	0.018	0.003	17.585	0.939	0.939	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.026	0.015	16.433	0.431	0.431	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.041	-0.053	18.940	0.682	0.682	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.811	0.890	22.489	12.604	12.604	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.006	0.019	19.353	0.452	0.452	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.039	0.015	20.547	0.498	0.498	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.029	-0.015	23.664	0.594	0.594	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.806	-0.889	25.149	-11.518	-11.518	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.009	0.004	22.690	0.419	0.419	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.002	0.015	26.522	0.375	0.375	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.883	-0.956	29.341	-9.057	-9.057	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.085	-0.048	28.944	0.346	0.346	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.005	0.011	30.760	0.185	0.185	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.863	0.934	32.710	9.117	9.117	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.001	-0.005	35.380	0.260	0.260	0.000	0.000	0.000	0.000
37	A	39	HIS	0	-0.065	-0.013	34.987	0.166	0.166	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.718	-0.824	36.322	-7.737	-7.737	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.015	-0.050	34.607	-0.295	-0.295	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.032	-0.012	34.469	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.020	0.024	36.582	0.108	0.108	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.001	-0.010	32.562	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.869	0.935	31.344	10.048	10.048	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.914	-0.951	33.086	-8.908	-8.908	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.009	-0.012	34.105	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.041	-0.004	30.744	-0.274	-0.274	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.012	-0.035	26.234	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.806	-0.915	26.496	-11.165	-11.165	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.013	-0.001	22.012	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.047	-0.027	23.101	-0.411	-0.411	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.068	-0.036	25.447	0.085	0.085	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.056	0.020	22.424	0.025	0.025	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.019	0.002	18.473	-0.578	-0.578	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.052	-0.022	22.329	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.062	-0.035	25.213	0.391	0.391	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.044	0.035	17.366	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.045	-0.032	21.571	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.001	-0.007	23.531	0.212	0.212	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.013	0.002	21.821	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.013	-0.001	18.480	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.927	0.962	22.527	11.142	11.142	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.888	-0.937	26.060	-10.956	-10.956	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.041	-0.022	20.551	0.328	0.328	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.032	-0.026	24.667	0.309	0.309	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.072	-0.032	26.557	0.338	0.338	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.811	0.898	24.958	12.497	12.497	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.007	0.014	24.099	0.393	0.393	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.035	-0.008	28.406	0.050	0.050	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.009	0.010	30.480	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.027	-0.041	32.684	0.402	0.402	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.854	0.910	34.584	7.731	7.731	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.768	-0.853	32.635	-9.423	-9.423	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.029	0.005	34.517	0.104	0.104	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.850	-0.891	35.793	-7.745	-7.745	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.065	-0.032	36.305	0.184	0.184	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.024	0.006	37.169	-0.208	-0.208	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.769	0.855	32.243	9.459	9.459	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.026	0.005	32.365	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.051	0.030	28.941	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.761	0.913	29.489	9.365	9.365	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.023	-0.012	27.182	-0.449	-0.449	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.760	-0.880	25.961	-10.483	-10.483	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.025	-0.006	20.636	-0.281	-0.281	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.826	0.898	21.501	11.640	11.640	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.862	-0.921	21.059	-12.638	-12.638	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.014	-0.009	20.934	-0.412	-0.412	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.060	-0.052	14.558	-0.476	-0.476	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.859	-0.947	17.167	-17.130	-17.130	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.909	-0.931	17.838	-13.500	-13.500	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.029	0.008	15.547	-0.375	-0.375	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.036	0.010	13.344	-1.130	-1.130	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.859	0.954	12.982	14.000	14.000	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.083	-0.055	15.372	0.564	0.564	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.008	-0.006	11.940	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.981	0.986	5.632	40.163	40.163	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.888	0.956	12.511	15.697	15.697	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.006	0.004	16.059	0.589	0.589	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.035	0.022	11.949	0.751	0.751	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.972	0.988	14.353	19.500	19.500	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.110	-0.062	16.016	1.012	1.012	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.802	-0.903	19.073	-12.959	-12.959	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.022	-0.022	16.440	0.474	0.474	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.001	-0.004	16.697	-1.078	-1.078	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.041	-0.014	17.995	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.044	-0.005	12.573	-0.543	-0.543	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.021	-0.010	10.686	-0.585	-0.585	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.906	-0.955	9.264	-26.242	-26.242	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.894	-0.957	5.827	-35.011	-35.011	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.043	0.036	5.878	-4.789	-4.789	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.003	-0.017	8.404	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.072	-0.035	7.074	2.474	2.474	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.072	0.043	6.400	3.589	3.589	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.024	-0.033	7.730	2.769	2.769	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.018	0.018	11.390	2.573	2.573	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.787	-0.881	10.226	-23.914	-23.914	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.842	-0.896	12.317	-19.404	-19.404	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.027	-0.041	14.197	1.376	1.376	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.021	-0.031	16.789	1.782	1.782	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.051	0.035	18.689	0.854	0.854	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.018	-0.013	17.371	-0.228	-0.228	0.000	0.000	0.000	0.000
124	A	126	LYS	1	1.013	1.023	17.195	16.706	16.706	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.900	0.948	19.618	14.832	14.832	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.856	0.903	19.259	14.730	14.730	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.017	0.029	22.834	0.465	0.465	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.812	-0.891	22.381	-12.969	-12.969	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.034	-0.020	21.324	-0.510	-0.510	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.036	0.015	22.391	0.647	0.647	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.038	0.012	22.229	-0.409	-0.409	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.013	0.013	19.241	-0.339	-0.339	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.027	0.035	17.336	-0.357	-0.357	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.741	-0.867	18.352	-13.018	-13.018	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.013	-0.004	17.317	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.016	0.002	14.151	-0.938	-0.938	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.069	0.036	14.978	-0.862	-0.862	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.018	-0.014	17.276	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.055	-0.015	12.705	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.042	0.026	12.994	-0.980	-0.980	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.029	-0.020	14.028	0.027	0.027	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.003	-0.002	13.707	1.096	1.096	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.059	0.040	11.967	0.030	0.030	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.017	-0.018	12.737	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.059	-0.030	15.301	0.830	0.830	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.035	-0.034	13.583	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.100	-0.078	8.009	-1.098	-1.098	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.007	0.000	14.455	0.481	0.481	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.015	0.005	16.545	0.929	0.929	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.025	-0.008	18.827	0.837	0.837	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.031	0.005	21.290	0.061	0.061	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.027	0.018	22.905	0.382	0.382	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.004	0.012	25.100	0.207	0.207	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.030	-0.028	27.935	0.495	0.495	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.738	-0.825	24.476	-12.359	-12.359	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.045	-0.049	25.710	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.002	-0.023	26.747	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.027	0.006	28.090	0.335	0.335	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.032	0.023	21.330	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.016	0.003	25.154	-0.190	-0.190	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.036	-0.025	27.499	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.927	0.976	28.139	10.654	10.654	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.036	0.018	21.753	0.006	0.006	0.000	0.000	0.000	0.000
164	A	166	PHE	0	0.010	-0.007	23.313	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.005	0.007	25.438	0.128	0.128	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.835	-0.918	26.863	-10.447	-10.447	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.004	0.011	20.171	0.268	0.268	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.009	0.000	24.777	0.078	0.078	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.881	0.925	27.464	10.274	10.274	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.023	-0.008	23.836	0.253	0.253	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.034	0.012	21.556	0.093	0.093	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.883	0.940	26.421	10.249	10.249	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.030	0.003	28.620	0.353	0.353	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.008	-0.009	23.058	0.198	0.198	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.774	-0.886	27.377	-10.714	-10.714	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.046	-0.036	29.273	0.304	0.304	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.821	0.918	29.397	10.506	10.506	0.000	0.000	0.000	0.000
178	A	180	TYR	0	0.004	-0.033	26.796	0.037	0.037	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.041	-0.002	29.461	0.018	0.018	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.022	0.018	24.293	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.861	-0.935	27.446	-9.666	-9.666	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.027	0.006	27.015	-0.531	-0.531	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.043	-0.020	23.766	0.019	0.019	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.003	0.005	25.794	-0.172	-0.172	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.025	-0.005	23.698	0.301	0.301	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.062	-0.041	26.239	0.171	0.171	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.019	0.009	29.514	0.100	0.100	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.003	-0.010	33.037	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	191	TRP	0	-0.014	-0.010	34.789	0.197	0.197	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.047	0.027	31.929	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.055	-0.026	31.078	0.297	0.297	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.766	-0.888	30.717	-9.755	-9.755	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.886	-0.927	30.855	-9.541	-9.541	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.072	-0.052	27.124	-0.266	-0.266	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.713	0.829	25.181	11.286	11.286	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.016	-0.008	26.406	0.342	0.342	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.014	-0.003	22.767	0.469	0.469	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.005	0.004	27.157	0.267	0.267	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.029	0.010	30.008	0.348	0.348	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.022	-0.008	27.704	0.319	0.319	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.061	0.008	24.679	0.335	0.335	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.018	0.018	30.857	0.266	0.266	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.027	-0.019	34.109	0.315	0.315	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.007	-0.010	32.346	0.218	0.218	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.013	0.015	34.003	0.201	0.201	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.022	-0.007	36.346	0.270	0.270	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.076	-0.053	37.106	0.235	0.235	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.024	-0.012	39.782	0.165	0.165	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.016	0.032	42.370	0.294	0.294	0.000	0.000	0.000	0.000
210	A	212	LYS	0	0.038	0.011	44.486	0.078	0.078	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.014	-0.004	47.666	0.119	0.119	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.022	0.021	43.451	0.055	0.055	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.822	0.909	45.468	6.709	6.709	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.043	0.040	42.178	0.013	0.013	0.000	0.000	0.000	0.000
215	A	217	ILE	0	0.057	0.026	43.763	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.071	-0.059	45.354	0.127	0.127	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.038	-0.013	41.028	0.016	0.016	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.028	-0.013	44.104	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.027	-0.003	47.113	0.122	0.122	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.048	0.003	47.028	-0.171	-0.171	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.862	-0.918	47.202	-6.155	-6.155	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.045	-0.026	46.854	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.035	-0.018	42.093	-0.173	-0.173	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.940	-0.976	42.993	-6.947	-6.947	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.041	-0.003	44.332	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	228	PHE	0	0.004	-0.030	42.241	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.014	0.026	39.829	-0.231	-0.231	0.000	0.000	0.000	0.000
228	A	230	HIS	0	0.020	-0.001	37.983	-0.370	-0.370	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.752	0.864	38.077	7.314	7.314	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.023	-0.007	36.974	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.009	0.007	30.774	0.058	0.058	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.011	0.000	34.484	0.052	0.052	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.026	0.008	36.463	0.061	0.061	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.044	0.036	36.277	0.124	0.124	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.069	-0.028	32.597	-0.097	-0.097	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.020	0.016	35.518	0.065	0.065	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.011	0.000	39.079	0.163	0.163	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.034	-0.017	33.288	0.146	0.146	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.028	0.010	35.275	0.124	0.124	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.007	-0.015	38.620	0.134	0.134	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.883	0.953	39.168	8.126	8.126	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.034	0.030	36.813	0.159	0.159	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.863	0.944	40.271	7.417	7.417	0.000	0.000	0.000	0.000
244	A	246	SER	0	0.034	0.019	42.981	0.136	0.136	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.077	-0.046	45.930	0.176	0.176	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.035	0.041	45.711	0.124	0.124	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.019	-0.010	46.417	-0.132	-0.132	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.015	0.005	40.045	-0.093	-0.093	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.829	0.897	42.205	7.044	7.044	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.055	-0.027	42.887	-0.078	-0.078	0.000	0.000	0.000	0.000
251	A	253	HIS	0	-0.063	-0.015	35.786	0.117	0.117	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.030	-0.011	36.325	-0.161	-0.161	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.022	-0.001	38.785	0.126	0.126	0.000	0.000	0.000	0.000
254	A	256	MET	0	0.006	0.013	35.553	0.099	0.099	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.001	0.004	35.590	0.080	0.080	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.843	-0.927	38.983	-6.973	-6.973	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.778	-0.850	41.514	-7.241	-7.241	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.057	-0.034	37.629	0.075	0.075	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.045	-0.036	41.053	0.119	0.119	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.024	0.012	43.816	0.156	0.156	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.065	-0.021	41.258	0.120	0.120	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.961	0.961	44.486	6.510	6.510	0.000	0.000	0.000	0.000
263	A	265	THR	0	0.009	-0.008	43.732	0.043	0.043	0.000	0.000	0.000	0.000
264	A	266	TRP	0	0.113	0.055	39.215	-0.168	-0.168	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.043	0.033	38.878	-0.210	-0.210	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.843	0.918	38.533	7.724	7.724	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.021	0.014	36.837	-0.158	-0.158	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.031	0.020	34.773	-0.254	-0.254	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.856	-0.928	33.787	-8.431	-8.431	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.046	-0.023	34.329	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	273	MET	0	0.003	0.010	31.337	-0.267	-0.267	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.053	0.025	29.156	-0.388	-0.388	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.879	0.942	29.404	8.713	8.713	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.018	0.014	30.521	-0.169	-0.169	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.066	0.028	22.295	-0.373	-0.373	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.935	0.962	25.761	10.631	10.631	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.013	0.016	26.104	-0.318	-0.318	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.887	-0.968	27.225	-10.715	-10.715	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.045	-0.027	22.316	-0.142	-0.142	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.021	-0.013	20.232	-0.402	-0.402	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.025	0.026	22.184	-0.464	-0.464	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.865	0.963	23.854	11.889	11.889	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.078	0.048	21.055	-0.585	-0.585	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.012	-0.029	20.823	-0.663	-0.663	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.009	-0.008	19.488	-0.293	-0.293	0.000	0.000	0.000	0.000
286	A	288	MET	0	-0.008	0.003	17.933	-1.224	-1.224	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.031	-0.007	16.067	-1.090	-1.090	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.089	-0.054	14.656	-1.692	-1.692	0.000	0.000	0.000	0.000
289	A	291	PHE	0	0.009	0.009	12.900	-0.252	-0.252	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.002	-0.006	7.780	-0.579	-0.579	0.000	0.000	0.000	0.000
291	A	293	PHE	0	0.000	0.018	9.398	1.708	1.708	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.030	0.001	5.665	-4.634	-4.634	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.873	-0.921	5.596	-30.607	-30.607	0.000	0.000	0.000	0.000
294	A	296	PHE	0	0.016	0.034	7.310	4.167	4.167	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.087	-0.046	9.366	3.854	3.854	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.021	0.019	9.971	-1.231	-1.231	0.000	0.000	0.000	0.000
297	A	299	CYS	-1	-0.827	-0.900	10.491	-25.117	-25.117	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)