FMO DATABASE

FMODB ID: 1YJ4Z

Calculation Name: 2Q5R-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q5R

Chain ID: B

ChEMBL ID:

UniProt ID: Q5HE12

Base Structure: X-ray

Registration Date: 2025-10-04

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4453407.835858
FMO2-HF: Nuclear repulsion	4335101.809567
FMO2-HF: Total energy	-118306.026291
FMO2-MP2: Total energy	-118655.813234

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-288.464	-290.669	27.699	-15.333	-10.161	-0.137

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.859

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	1	MET	0	-0.007	-0.001	3.903	7.832	9.426	-0.008	-0.669	-0.918	0.000
129	A	127	LYS	1	0.884	0.946	2.759	26.074	27.440	0.275	-0.616	-1.025	-0.004
130	A	128	VAL	0	-0.068	-0.027	2.197	-16.950	-16.246	6.779	-4.822	-2.661	-0.042
131	A	129	GLU	-1	-0.780	-0.873	1.605	-101.080	-107.022	20.654	-9.210	-5.502	-0.091
132	A	130	ALA	0	0.016	0.017	4.427	6.000	6.073	-0.001	-0.016	-0.055	0.000
4	A	2	ILE	0	0.043	0.029	5.466	-1.867	-1.867	0.000	0.000	0.000	0.000
5	A	3	LEU	0	-0.009	-0.003	8.034	0.643	0.643	0.000	0.000	0.000	0.000
6	A	4	THR	0	0.002	-0.017	9.491	1.174	1.174	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.010	-0.010	13.099	0.225	0.225	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.004	-0.006	15.739	0.964	0.964	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.006	0.003	18.166	0.208	0.208	0.000	0.000	0.000	0.000
10	A	8	ASN	0	0.024	0.004	21.023	0.347	0.347	0.000	0.000	0.000	0.000
11	A	9	PRO	0	0.010	0.027	21.972	0.262	0.262	0.000	0.000	0.000	0.000
12	A	10	SER	0	-0.021	-0.036	23.991	0.373	0.373	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.032	-0.008	26.238	-0.412	-0.412	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.780	-0.865	27.840	-10.974	-10.974	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.052	-0.040	30.164	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.007	0.003	33.647	0.237	0.237	0.000	0.000	0.000	0.000
17	A	15	TYR	0	0.004	-0.020	35.504	0.045	0.045	0.000	0.000	0.000	0.000
18	A	16	PRO	0	0.022	0.025	38.371	0.107	0.107	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.021	-0.021	41.003	0.140	0.140	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.020	-0.014	44.771	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.050	0.016	47.734	0.011	0.011	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.021	-0.002	44.659	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.848	0.917	48.061	6.210	6.210	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.027	0.003	48.404	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.936	-0.965	51.479	-5.773	-5.773	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.798	-0.871	52.093	-5.867	-5.867	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.078	-0.046	49.992	-0.169	-0.169	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.045	-0.027	47.077	0.055	0.055	0.000	0.000	0.000	0.000
29	A	27	ARG	1	0.920	0.956	47.207	6.218	6.218	0.000	0.000	0.000	0.000
30	A	28	VAL	0	0.056	0.028	41.727	0.020	0.020	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.045	-0.025	43.261	0.065	0.065	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.920	-0.949	39.397	-8.013	-8.013	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.005	-0.012	36.224	0.021	0.021	0.000	0.000	0.000	0.000
34	A	32	SER	0	-0.020	0.009	31.707	-0.228	-0.228	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.973	0.978	31.581	9.053	9.053	0.000	0.000	0.000	0.000
36	A	34	THR	0	-0.058	-0.031	26.778	-0.296	-0.296	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.043	0.031	22.451	0.191	0.191	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.064	0.035	23.791	-0.407	-0.407	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.049	0.020	23.672	-0.435	-0.435	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.822	0.875	22.497	12.692	12.692	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.086	0.045	18.574	-0.306	-0.306	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.023	0.005	17.674	-1.171	-1.171	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.006	0.006	19.601	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.010	0.000	15.908	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	43	THR	0	-0.003	-0.015	14.381	-1.151	-1.151	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.836	0.909	16.348	13.352	13.352	0.000	0.000	0.000	0.000
47	A	45	VAL	0	0.024	0.019	19.131	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.002	-0.003	12.672	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	47	ALA	0	-0.013	-0.004	15.031	-0.623	-0.623	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.051	-0.025	16.000	0.334	0.334	0.000	0.000	0.000	0.000
51	A	49	VAL	0	-0.031	-0.010	16.105	0.530	0.530	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.002	0.018	15.082	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.812	-0.871	11.458	-27.618	-27.618	0.000	0.000	0.000	0.000
54	A	52	PRO	0	-0.055	-0.028	6.841	0.301	0.301	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.007	0.006	8.621	-2.660	-2.660	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.040	-0.020	8.098	0.477	0.477	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.029	0.024	10.374	0.109	0.109	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.004	-0.036	12.763	0.144	0.144	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.027	0.006	14.733	0.582	0.582	0.000	0.000	0.000	0.000
60	A	58	PHE	0	-0.009	-0.002	18.040	-0.340	-0.340	0.000	0.000	0.000	0.000
61	A	59	ILE	0	-0.046	-0.019	20.962	0.215	0.215	0.000	0.000	0.000	0.000
62	A	60	GLY	0	0.100	0.042	23.309	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.069	0.043	26.534	0.222	0.222	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.921	-0.968	27.967	-10.307	-10.307	0.000	0.000	0.000	0.000
65	A	63	LEU	0	0.009	0.000	28.905	-0.271	-0.271	0.000	0.000	0.000	0.000
66	A	64	GLY	0	0.035	0.016	25.166	-0.353	-0.353	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.008	-0.007	23.642	-0.832	-0.832	0.000	0.000	0.000	0.000
68	A	66	PHE	0	-0.061	-0.028	25.275	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	67	ILE	0	0.024	0.006	21.255	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	68	ALA	0	0.019	0.017	20.578	-0.387	-0.387	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.952	0.994	21.269	10.786	10.786	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.862	0.926	23.584	11.713	11.713	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.018	0.007	17.685	0.011	0.011	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.823	-0.906	19.057	-16.187	-16.187	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.109	-0.073	20.092	0.193	0.193	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.035	-0.005	20.360	0.464	0.464	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.915	-0.944	16.600	-16.898	-16.898	0.000	0.000	0.000	0.000
78	A	76	ILE	0	-0.059	-0.024	15.358	-1.530	-1.530	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.959	0.976	10.029	27.124	27.124	0.000	0.000	0.000	0.000
80	A	78	HIS	0	-0.039	-0.037	13.366	-0.914	-0.914	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.013	-0.002	12.029	-0.347	-0.347	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.007	0.037	14.101	-0.589	-0.589	0.000	0.000	0.000	0.000
83	A	81	TYR	0	-0.014	0.009	17.078	0.104	0.104	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.015	-0.023	19.105	0.888	0.888	0.000	0.000	0.000	0.000
85	A	83	ILE	0	-0.058	-0.020	22.730	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.815	0.869	25.854	10.964	10.964	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.012	0.012	29.018	0.358	0.358	0.000	0.000	0.000	0.000
88	A	86	GLU	-1	-0.924	-0.968	28.910	-9.548	-9.548	0.000	0.000	0.000	0.000
89	A	87	THR	0	-0.030	-0.031	25.329	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.853	0.918	26.779	11.337	11.337	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.046	-0.034	29.584	-0.483	-0.483	0.000	0.000	0.000	0.000
92	A	90	CYS	0	-0.034	-0.008	29.658	0.117	0.117	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.016	-0.003	32.575	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.068	0.035	34.501	0.070	0.070	0.000	0.000	0.000	0.000
95	A	93	ILE	0	-0.011	-0.012	36.394	0.049	0.049	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.014	0.015	36.273	0.084	0.084	0.000	0.000	0.000	0.000
97	A	95	HIS	1	0.884	0.926	40.505	7.324	7.324	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.938	-0.962	44.291	-6.460	-6.460	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.011	0.009	43.877	0.077	0.077	0.000	0.000	0.000	0.000
100	A	98	GLN	0	-0.049	-0.027	42.636	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.037	0.017	34.764	-0.137	-0.137	0.000	0.000	0.000	0.000
102	A	100	THR	0	-0.029	-0.008	39.728	0.140	0.140	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.906	-0.950	34.278	-9.229	-9.229	0.000	0.000	0.000	0.000
104	A	102	ILE	0	-0.036	-0.021	36.935	0.206	0.206	0.000	0.000	0.000	0.000
105	A	103	LEU	0	0.019	0.008	32.103	-0.213	-0.213	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.810	-0.899	33.036	-9.170	-9.170	0.000	0.000	0.000	0.000
107	A	105	GLN	0	-0.012	-0.011	32.305	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.001	0.008	29.840	-0.349	-0.349	0.000	0.000	0.000	0.000
109	A	107	PRO	0	-0.019	-0.002	27.539	0.345	0.345	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.876	-0.934	29.685	-9.330	-9.330	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.035	-0.007	24.414	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.771	-0.866	27.751	-10.678	-10.678	0.000	0.000	0.000	0.000
113	A	111	ASN	0	0.048	-0.012	26.996	-0.552	-0.552	0.000	0.000	0.000	0.000
114	A	112	GLN	0	-0.064	-0.020	26.291	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.773	-0.884	23.943	-11.936	-11.936	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.009	0.017	22.368	-0.734	-0.734	0.000	0.000	0.000	0.000
117	A	115	ALA	0	0.020	0.019	21.632	-0.665	-0.665	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.018	-0.005	20.481	-0.676	-0.676	0.000	0.000	0.000	0.000
119	A	117	PHE	0	0.003	-0.011	15.638	-1.027	-1.027	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.003	0.016	16.511	-1.135	-1.135	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.993	0.997	15.685	15.071	15.071	0.000	0.000	0.000	0.000
122	A	120	HIS	0	-0.069	-0.046	14.460	-0.911	-0.911	0.000	0.000	0.000	0.000
123	A	121	PHE	0	0.017	0.001	12.113	-2.078	-2.078	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.859	-0.938	10.956	-20.730	-20.730	0.000	0.000	0.000	0.000
125	A	123	GLN	0	-0.067	-0.032	10.283	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	124	LEU	0	-0.073	-0.041	8.369	-3.298	-3.298	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.017	-0.003	6.563	-5.226	-5.226	0.000	0.000	0.000	0.000
128	A	126	GLU	-1	-0.948	-0.965	5.736	-34.773	-34.773	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.015	-0.002	8.199	-1.239	-1.239	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.026	0.019	10.976	1.578	1.578	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.006	0.000	14.292	0.240	0.240	0.000	0.000	0.000	0.000
136	A	134	SER	0	-0.007	-0.007	17.013	0.818	0.818	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.018	-0.006	20.052	0.141	0.141	0.000	0.000	0.000	0.000
138	A	136	SER	0	-0.003	0.007	23.339	-0.218	-0.218	0.000	0.000	0.000	0.000
139	A	137	LEU	0	0.000	0.004	23.253	-0.362	-0.362	0.000	0.000	0.000	0.000
140	A	138	PRO	0	-0.031	0.000	24.152	0.427	0.427	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.903	0.934	27.067	9.047	9.047	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.016	0.012	29.001	-0.224	-0.224	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.046	-0.010	23.344	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	142	ASN	0	0.018	0.010	27.051	0.559	0.559	0.000	0.000	0.000	0.000
145	A	143	GLN	0	0.034	-0.002	26.448	-0.369	-0.369	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.853	-0.911	25.273	-12.397	-12.397	0.000	0.000	0.000	0.000
147	A	145	TYR	0	-0.017	-0.032	20.103	-0.799	-0.799	0.000	0.000	0.000	0.000
148	A	146	TYR	0	0.017	-0.037	19.859	-0.936	-0.936	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.034	0.030	19.280	-0.685	-0.685	0.000	0.000	0.000	0.000
150	A	148	GLN	0	-0.024	-0.018	19.506	-1.135	-1.135	0.000	0.000	0.000	0.000
151	A	149	ILE	0	0.015	-0.003	14.988	-0.744	-0.744	0.000	0.000	0.000	0.000
152	A	150	ILE	0	0.025	0.010	14.887	-1.537	-1.537	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.921	-0.951	15.360	-15.736	-15.736	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.776	0.887	13.370	15.812	15.812	0.000	0.000	0.000	0.000
155	A	153	CYS	0	-0.061	-0.033	10.822	-1.742	-1.742	0.000	0.000	0.000	0.000
156	A	154	GLN	0	-0.008	-0.011	11.104	-1.586	-1.586	0.000	0.000	0.000	0.000
157	A	155	ASN	0	-0.041	-0.021	13.256	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.878	0.939	8.230	25.525	25.525	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.011	0.023	8.386	-2.513	-2.513	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.036	-0.012	5.914	-1.777	-1.777	0.000	0.000	0.000	0.000
161	A	159	PRO	0	0.010	0.012	7.868	2.618	2.618	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.004	-0.011	10.660	-1.331	-1.331	0.000	0.000	0.000	0.000
163	A	161	ILE	0	0.012	0.006	12.989	1.364	1.364	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.009	-0.011	15.925	-0.283	-0.283	0.000	0.000	0.000	0.000
165	A	163	ASP	-1	-0.792	-0.877	19.008	-12.720	-12.720	0.000	0.000	0.000	0.000
166	A	164	CYS	0	-0.053	-0.003	21.903	0.196	0.196	0.000	0.000	0.000	0.000
167	A	165	SER	0	0.086	0.033	24.416	0.078	0.078	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.043	0.012	28.027	0.011	0.011	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.073	0.026	29.628	-0.240	-0.240	0.000	0.000	0.000	0.000
170	A	168	THR	0	-0.035	0.001	24.989	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	169	LEU	0	0.024	0.009	23.845	-0.401	-0.401	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.021	-0.010	25.882	-0.227	-0.227	0.000	0.000	0.000	0.000
173	A	171	THR	0	-0.009	-0.018	26.741	0.112	0.112	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.041	-0.018	21.051	-0.257	-0.257	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.042	-0.003	23.945	-0.296	-0.296	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.866	-0.943	25.810	-9.821	-9.821	0.000	0.000	0.000	0.000
177	A	175	ASN	0	-0.077	-0.045	21.375	0.054	0.054	0.000	0.000	0.000	0.000
178	A	176	PRO	0	-0.010	-0.012	23.111	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	177	TYR	0	0.007	0.008	18.275	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.883	0.965	19.773	12.048	12.048	0.000	0.000	0.000	0.000
181	A	179	PRO	0	0.015	0.012	16.921	-0.979	-0.979	0.000	0.000	0.000	0.000
182	A	180	THR	0	0.033	0.020	14.122	0.116	0.116	0.000	0.000	0.000	0.000
183	A	181	VAL	0	0.004	-0.006	15.946	0.690	0.690	0.000	0.000	0.000	0.000
184	A	182	ILE	0	-0.015	0.009	18.494	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	183	LYS	1	0.859	0.913	21.638	13.046	13.046	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.001	0.028	24.089	0.154	0.154	0.000	0.000	0.000	0.000
187	A	185	ASN	0	0.015	-0.011	27.589	0.339	0.339	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.063	0.017	30.436	0.082	0.082	0.000	0.000	0.000	0.000
189	A	187	SER	0	-0.002	0.001	33.477	0.226	0.226	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.898	-0.947	29.672	-10.646	-10.646	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.008	-0.001	29.930	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	190	TYR	0	0.019	-0.008	32.064	0.026	0.026	0.000	0.000	0.000	0.000
193	A	191	GLN	0	-0.043	-0.019	34.575	0.105	0.105	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.025	-0.008	29.076	0.069	0.069	0.000	0.000	0.000	0.000
195	A	193	LEU	0	-0.043	-0.010	33.129	0.034	0.034	0.000	0.000	0.000	0.000
196	A	194	ASN	0	-0.089	-0.040	35.593	0.328	0.328	0.000	0.000	0.000	0.000
197	A	195	GLN	0	-0.016	-0.004	37.908	0.151	0.151	0.000	0.000	0.000	0.000
198	A	196	PRO	0	-0.014	-0.008	39.948	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	197	LEU	0	-0.013	-0.011	37.816	-0.171	-0.171	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.872	-0.923	39.567	-7.243	-7.243	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.955	-0.989	38.705	-7.968	-7.968	0.000	0.000	0.000	0.000
202	A	200	SER	0	-0.040	-0.012	39.252	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	201	LEU	0	0.000	-0.002	35.021	-0.166	-0.166	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.822	-0.911	36.494	-8.476	-8.476	0.000	0.000	0.000	0.000
205	A	203	SER	0	0.031	0.007	37.569	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	204	LEU	0	0.010	0.016	33.692	-0.179	-0.179	0.000	0.000	0.000	0.000
207	A	205	LYS	1	0.786	0.876	32.951	8.438	8.438	0.000	0.000	0.000	0.000
208	A	206	GLN	0	-0.056	-0.016	33.193	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	207	ALA	0	0.031	0.016	33.976	-0.177	-0.177	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.016	-0.007	27.922	-0.216	-0.216	0.000	0.000	0.000	0.000
211	A	209	SER	0	-0.023	-0.043	28.935	-0.550	-0.550	0.000	0.000	0.000	0.000
212	A	210	GLN	0	-0.006	0.014	31.100	0.056	0.056	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.008	-0.015	30.790	-0.270	-0.270	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.003	0.022	29.510	-0.238	-0.238	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.001	-0.018	26.489	-0.436	-0.436	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.938	-0.961	26.163	-10.848	-10.848	0.000	0.000	0.000	0.000
217	A	215	GLY	0	-0.023	-0.035	23.204	-0.275	-0.275	0.000	0.000	0.000	0.000
218	A	216	ILE	0	-0.039	-0.006	20.661	-0.661	-0.661	0.000	0.000	0.000	0.000
219	A	217	GLU	-1	-0.864	-0.893	16.485	-17.085	-17.085	0.000	0.000	0.000	0.000
220	A	218	TRP	0	0.036	0.000	17.754	0.946	0.946	0.000	0.000	0.000	0.000
221	A	219	ILE	0	-0.027	-0.012	21.043	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	220	ILE	0	-0.009	-0.009	20.826	0.387	0.387	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.009	0.011	24.821	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	222	SER	0	0.016	-0.002	28.317	0.248	0.248	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.004	-0.012	29.980	0.247	0.247	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.010	0.010	33.016	0.323	0.323	0.000	0.000	0.000	0.000
227	A	225	ALA	0	0.007	-0.017	33.697	-0.192	-0.192	0.000	0.000	0.000	0.000
228	A	226	GLN	0	-0.017	0.002	35.788	0.160	0.160	0.000	0.000	0.000	0.000
229	A	227	GLY	0	0.039	0.032	31.727	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	228	ALA	0	-0.025	-0.026	28.087	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	229	PHE	0	-0.016	-0.004	29.941	0.252	0.252	0.000	0.000	0.000	0.000
232	A	230	ALA	0	0.016	0.000	25.148	-0.326	-0.326	0.000	0.000	0.000	0.000
233	A	231	LYS	1	0.902	0.976	25.697	11.847	11.847	0.000	0.000	0.000	0.000
234	A	232	HIS	1	0.768	0.846	18.831	14.481	14.481	0.000	0.000	0.000	0.000
235	A	233	ASN	0	-0.016	-0.022	20.480	0.192	0.192	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.003	-0.009	24.104	0.301	0.301	0.000	0.000	0.000	0.000
237	A	235	THR	0	-0.005	0.017	25.942	0.442	0.442	0.000	0.000	0.000	0.000
238	A	236	PHE	0	0.010	0.002	27.152	-0.328	-0.328	0.000	0.000	0.000	0.000
239	A	237	TYR	0	-0.016	-0.041	23.998	0.224	0.224	0.000	0.000	0.000	0.000
240	A	238	ARG	1	0.930	0.964	29.254	8.886	8.886	0.000	0.000	0.000	0.000
241	A	239	VAL	0	-0.019	-0.007	27.187	-0.084	-0.084	0.000	0.000	0.000	0.000
242	A	240	ASN	0	-0.002	-0.001	30.473	0.220	0.220	0.000	0.000	0.000	0.000
243	A	241	ILE	0	0.033	0.009	30.335	-0.223	-0.223	0.000	0.000	0.000	0.000
244	A	242	PRO	0	0.039	0.029	31.999	0.314	0.314	0.000	0.000	0.000	0.000
245	A	243	THR	0	-0.040	-0.027	35.174	0.021	0.021	0.000	0.000	0.000	0.000
246	A	244	ILE	0	0.012	0.010	32.764	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	245	SER	0	-0.046	-0.022	36.917	0.279	0.279	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.022	-0.017	34.449	-0.208	-0.208	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.046	-0.014	35.147	0.326	0.326	0.000	0.000	0.000	0.000
250	A	248	ASN	0	0.005	-0.010	32.603	0.297	0.297	0.000	0.000	0.000	0.000
251	A	249	PRO	0	0.023	0.020	31.729	-0.333	-0.333	0.000	0.000	0.000	0.000
252	A	250	VAL	0	0.002	0.007	29.385	-0.366	-0.366	0.000	0.000	0.000	0.000
253	A	251	GLY	0	0.049	0.020	25.988	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	252	SER	0	-0.056	-0.019	25.255	-0.542	-0.542	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.024	0.006	25.363	-0.382	-0.382	0.000	0.000	0.000	0.000
256	A	254	ASP	-1	-0.760	-0.884	21.758	-13.742	-13.742	0.000	0.000	0.000	0.000
257	A	255	SER	0	0.032	0.002	20.598	-0.951	-0.951	0.000	0.000	0.000	0.000
258	A	256	THR	0	-0.025	-0.012	21.247	-0.370	-0.370	0.000	0.000	0.000	0.000
259	A	257	VAL	0	-0.018	-0.006	17.074	-0.548	-0.548	0.000	0.000	0.000	0.000
260	A	258	ALA	0	-0.001	0.016	16.515	-1.227	-1.227	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.037	0.017	16.559	-1.090	-1.090	0.000	0.000	0.000	0.000
262	A	260	ILE	0	0.028	0.001	16.325	-0.483	-0.483	0.000	0.000	0.000	0.000
263	A	261	THR	0	-0.045	-0.045	11.740	-0.863	-0.863	0.000	0.000	0.000	0.000
264	A	262	SER	0	-0.041	-0.040	12.307	-1.655	-1.655	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.030	0.019	13.011	-1.158	-1.158	0.000	0.000	0.000	0.000
266	A	264	ILE	0	-0.038	-0.020	10.807	-0.526	-0.526	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.054	-0.017	6.379	-2.260	-2.260	0.000	0.000	0.000	0.000
268	A	266	ASN	0	-0.068	-0.055	8.395	-5.186	-5.186	0.000	0.000	0.000	0.000
269	A	267	HIS	0	-0.036	-0.006	7.208	3.396	3.396	0.000	0.000	0.000	0.000
270	A	268	GLU	-1	-0.814	-0.888	12.356	-17.745	-17.745	0.000	0.000	0.000	0.000
271	A	269	ASN	0	0.020	0.000	15.860	0.102	0.102	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.782	-0.861	18.957	-14.353	-14.353	0.000	0.000	0.000	0.000
273	A	271	HIS	0	-0.029	-0.019	21.270	0.122	0.122	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.857	-0.932	20.047	-13.916	-13.916	0.000	0.000	0.000	0.000
275	A	273	LEU	0	-0.010	-0.002	16.695	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.015	-0.010	19.771	0.129	0.129	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.962	0.999	23.297	11.840	11.840	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.848	0.935	16.187	19.367	19.367	0.000	0.000	0.000	0.000
279	A	277	ALA	0	-0.034	-0.015	20.937	0.127	0.127	0.000	0.000	0.000	0.000
280	A	278	ASN	0	-0.037	-0.038	22.187	0.629	0.629	0.000	0.000	0.000	0.000
281	A	279	THR	0	0.026	0.002	24.457	0.474	0.474	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.021	-0.010	19.766	0.302	0.302	0.000	0.000	0.000	0.000
283	A	281	GLY	0	0.024	0.015	24.158	0.234	0.234	0.000	0.000	0.000	0.000
284	A	282	MET	0	-0.023	0.008	26.120	0.410	0.410	0.000	0.000	0.000	0.000
285	A	283	LEU	0	0.005	0.004	25.324	0.311	0.311	0.000	0.000	0.000	0.000
286	A	284	ASN	0	0.054	0.016	26.026	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	285	ALA	0	-0.047	-0.012	28.073	0.310	0.310	0.000	0.000	0.000	0.000
288	A	286	GLN	0	0.002	-0.007	31.257	0.201	0.201	0.000	0.000	0.000	0.000
289	A	287	GLU	-1	-0.912	-0.947	29.073	-10.191	-10.191	0.000	0.000	0.000	0.000
290	A	288	ALA	0	0.014	-0.006	31.959	0.173	0.173	0.000	0.000	0.000	0.000
291	A	289	GLN	0	-0.071	-0.031	28.608	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	290	THR	0	0.006	-0.002	26.766	-0.101	-0.101	0.000	0.000	0.000	0.000
293	A	291	GLY	0	-0.023	-0.013	23.890	-0.253	-0.253	0.000	0.000	0.000	0.000
294	A	292	TYR	0	-0.053	-0.025	23.350	-0.414	-0.414	0.000	0.000	0.000	0.000
295	A	293	VAL	0	0.026	0.003	22.462	0.363	0.363	0.000	0.000	0.000	0.000
296	A	294	ASN	0	0.012	0.011	25.133	-0.426	-0.426	0.000	0.000	0.000	0.000
297	A	295	LEU	0	0.046	0.002	21.024	0.313	0.313	0.000	0.000	0.000	0.000
298	A	296	ASN	0	-0.021	-0.001	25.518	-0.286	-0.286	0.000	0.000	0.000	0.000
299	A	297	ASN	0	-0.037	-0.014	28.647	0.523	0.523	0.000	0.000	0.000	0.000
300	A	298	TYR	0	0.004	0.003	21.715	-0.092	-0.092	0.000	0.000	0.000	0.000
301	A	299	ASP	-1	-0.866	-0.936	25.644	-12.498	-12.498	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.930	-0.968	27.901	-9.684	-9.684	0.000	0.000	0.000	0.000
303	A	301	LEU	0	-0.065	-0.025	28.713	0.285	0.285	0.000	0.000	0.000	0.000
304	A	302	PHE	0	0.005	-0.008	22.339	0.145	0.145	0.000	0.000	0.000	0.000
305	A	303	ASN	0	-0.040	-0.039	27.612	-0.206	-0.206	0.000	0.000	0.000	0.000
306	A	304	GLN	0	-0.059	-0.021	30.006	0.473	0.473	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.043	-0.001	27.479	0.218	0.218	0.000	0.000	0.000	0.000
308	A	306	GLU	-1	-0.950	-0.974	30.070	-9.271	-9.271	0.000	0.000	0.000	0.000
309	A	307	VAL	0	-0.061	-0.037	26.393	-0.141	-0.141	0.000	0.000	0.000	0.000
310	A	308	LEU	0	-0.016	0.001	29.682	0.138	0.138	0.000	0.000	0.000	0.000
311	A	309	GLU	-1	-0.860	-0.935	28.805	-11.005	-11.005	0.000	0.000	0.000	0.000
312	A	310	VAL	-1	-0.873	-0.920	31.547	-8.722	-8.722	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:-1:SER)