FMO DATABASE

FMODB ID: QKG2Y

Calculation Name: 1SFR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SFR

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQP3

Base Structure: X-ray

Registration Date: 2025-10-03

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4011611.064133
FMO2-HF: Nuclear repulsion	3901946.974043
FMO2-HF: Total energy	-109664.09009
FMO2-MP2: Total energy	-109982.412356

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-161.673	-155.695	19.787	-13.596	-12.168	-0.166

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.864

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	2	SER	0	0.013	-0.010	3.833	1.917	2.998	-0.009	-0.420	-0.651	0.001
10	A	9	GLU	-1	-0.766	-0.855	1.858	-115.137	-112.962	8.291	-5.847	-4.619	-0.083
11	A	10	TYR	0	-0.013	0.001	2.838	7.125	9.775	1.691	-1.562	-2.780	-0.014
12	A	11	LEU	0	-0.037	-0.021	1.804	-45.579	-46.213	9.768	-5.407	-3.727	-0.069
13	A	12	GLN	0	0.021	0.008	4.229	8.421	8.502	-0.001	-0.038	-0.042	0.000
113	A	113	ARG	1	0.722	0.818	2.673	55.669	56.294	0.047	-0.322	-0.349	-0.001
4	A	3	ARG	1	0.919	0.955	6.368	29.519	29.519	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.003	0.008	8.152	-2.284	-2.284	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.008	-0.009	9.556	1.632	1.632	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.009	0.013	9.851	1.812	1.812	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.020	0.019	8.319	-4.613	-4.613	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.038	0.031	7.356	-3.425	-3.425	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.004	0.005	7.423	-0.583	-0.583	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.015	0.021	9.884	2.041	2.041	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.033	-0.048	12.992	0.796	0.796	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.012	-0.023	16.247	0.816	0.816	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.046	-0.034	19.237	0.765	0.765	0.000	0.000	0.000	0.000
19	A	18	MET	0	-0.027	-0.005	17.238	1.086	1.086	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.022	-0.004	20.163	0.120	0.120	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.846	0.921	16.053	17.368	17.368	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.853	-0.926	11.035	-25.913	-25.913	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.058	-0.023	12.047	1.089	1.089	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.896	0.949	7.449	29.667	29.667	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.019	-0.016	7.545	3.178	3.178	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.040	-0.030	6.360	-5.286	-5.286	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.006	-0.014	5.394	4.052	4.052	0.000	0.000	0.000	0.000
28	A	27	GLN	0	0.037	0.018	7.126	-4.385	-4.385	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.008	0.001	8.434	3.379	3.379	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.024	0.024	10.113	0.397	0.397	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.077	0.036	12.745	1.663	1.663	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.033	-0.016	14.231	-0.446	-0.446	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.035	-0.027	15.218	0.951	0.951	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.022	0.028	14.456	0.744	0.744	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.016	-0.018	16.348	-0.592	-0.592	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.039	0.030	14.982	-0.991	-0.991	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.000	0.002	15.337	1.524	1.524	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.005	-0.016	14.938	-1.636	-1.636	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.001	0.003	15.399	1.353	1.353	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.008	-0.017	16.210	-0.924	-0.924	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.723	-0.862	17.285	-16.544	-16.544	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.022	-0.004	19.307	0.718	0.718	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.024	-0.039	22.223	-0.320	-0.320	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.826	0.882	23.509	11.237	11.237	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.007	0.030	18.241	-0.185	-0.185	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.015	-0.021	17.284	1.102	1.102	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.884	-0.960	15.191	-18.583	-18.583	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.885	-0.917	12.953	-21.020	-21.020	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.017	-0.024	9.798	-3.739	-3.739	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.040	0.031	12.730	1.740	1.740	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.034	0.000	14.627	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.011	-0.040	15.959	0.804	0.804	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.861	-0.912	12.288	-24.891	-24.891	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.043	-0.013	15.188	0.580	0.580	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.081	-0.047	17.357	1.293	1.293	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.055	-0.040	18.594	1.023	1.023	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.059	0.039	17.781	-0.968	-0.968	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.014	0.003	15.938	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.008	-0.020	10.130	-0.288	-0.288	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.903	-0.945	14.174	-16.792	-16.792	0.000	0.000	0.000	0.000
61	A	60	TRP	0	-0.039	-0.023	16.583	0.716	0.716	0.000	0.000	0.000	0.000
62	A	61	TYR	0	0.001	-0.033	16.058	1.111	1.111	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.849	-0.908	14.061	-22.659	-22.659	0.000	0.000	0.000	0.000
64	A	63	GLN	0	-0.052	-0.019	15.268	2.160	2.160	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.027	-0.023	16.611	1.214	1.214	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.093	0.055	17.492	0.931	0.931	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.074	-0.046	16.636	0.525	0.525	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.015	-0.008	11.857	-1.825	-1.825	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.013	0.001	12.091	1.076	1.076	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.023	-0.021	10.695	-3.291	-3.291	0.000	0.000	0.000	0.000
71	A	70	MET	0	0.007	0.025	10.848	2.122	2.122	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.027	-0.009	10.994	-2.492	-2.492	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.043	-0.014	10.393	0.740	0.740	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.075	0.041	13.131	0.096	0.096	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.026	-0.018	16.306	0.222	0.222	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.006	0.018	19.427	0.891	0.891	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.023	-0.041	22.229	0.290	0.290	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.010	-0.004	21.468	0.542	0.542	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.051	-0.021	24.004	0.295	0.295	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.008	0.014	17.404	0.360	0.360	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.046	0.029	22.419	0.067	0.067	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.814	-0.878	23.845	-13.783	-13.783	0.000	0.000	0.000	0.000
83	A	82	TRP	0	-0.061	-0.015	25.838	0.469	0.469	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.064	-0.041	28.137	-0.194	-0.194	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.025	-0.015	30.950	0.095	0.095	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.031	-0.028	27.295	-0.364	-0.364	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.040	0.031	24.780	0.398	0.398	0.000	0.000	0.000	0.000
88	A	87	CYS	0	-0.112	-0.068	26.220	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.078	0.033	28.279	0.222	0.222	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.893	0.927	28.977	9.792	9.792	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.004	0.009	24.387	0.174	0.174	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.020	0.028	25.470	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.049	0.024	19.385	-0.961	-0.961	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.001	0.009	22.495	0.640	0.640	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.004	0.000	21.141	-1.048	-1.048	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.844	0.890	21.470	12.962	12.962	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.093	0.050	15.599	-0.633	-0.633	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.742	-0.802	19.979	-12.544	-12.544	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.025	-0.027	21.285	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.022	0.012	12.330	-0.318	-0.318	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.013	16.006	-0.886	-0.886	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.059	-0.055	18.041	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.069	-0.033	19.421	0.615	0.615	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.760	-0.834	16.134	-17.699	-17.699	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.006	0.009	11.045	-1.252	-1.252	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.012	0.000	13.297	-1.406	-1.406	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.029	0.023	15.062	-0.368	-0.368	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.012	0.003	5.421	-1.301	-1.301	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.054	0.008	8.607	-1.994	-1.994	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	0.017	11.220	-0.334	-0.334	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.023	-0.018	13.431	-0.159	-0.159	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.082	-0.040	8.066	-0.629	-0.629	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.001	0.026	9.333	1.549	1.549	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.022	0.012	10.978	0.927	0.927	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.912	0.969	13.755	15.238	15.238	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.027	-0.007	17.531	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.021	-0.018	18.380	0.340	0.340	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	-0.007	21.305	-0.253	-0.253	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.003	0.003	18.894	-0.648	-0.648	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.005	-0.009	19.848	0.869	0.869	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.058	-0.006	19.519	-0.978	-0.978	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.015	0.001	20.382	0.928	0.928	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.026	20.591	-0.867	-0.867	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.001	0.019	21.150	0.678	0.678	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.027	-0.033	24.917	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.045	0.026	22.203	0.371	0.371	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.039	0.023	22.296	0.259	0.259	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.022	0.016	24.311	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.014	-0.016	26.702	0.199	0.199	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.014	-0.013	24.022	0.224	0.224	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.015	0.013	23.780	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.009	0.003	24.840	0.065	0.065	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.027	-0.022	27.675	0.304	0.304	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.002	-0.006	21.584	0.109	0.109	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.029	0.006	25.686	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.063	-0.025	27.134	0.308	0.308	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.067	-0.047	28.571	0.447	0.447	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.821	0.904	24.781	12.675	12.675	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.045	0.039	25.655	-0.498	-0.498	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.017	-0.019	26.585	-0.117	-0.117	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.014	-0.004	18.805	0.335	0.335	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.029	-0.021	19.072	-0.379	-0.379	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.046	0.033	23.876	0.552	0.552	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.025	-0.037	24.094	0.425	0.425	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.011	-0.001	24.384	-0.568	-0.568	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.018	-0.007	24.821	0.492	0.492	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.009	-0.012	25.258	-0.401	-0.401	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.031	0.003	24.145	0.429	0.429	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.008	-0.041	28.059	-0.334	-0.334	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.028	0.010	29.990	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	-0.005	30.673	0.348	0.348	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.021	-0.002	31.068	-0.188	-0.188	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.833	-0.915	34.037	-8.237	-8.237	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.012	0.017	32.616	0.226	0.226	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.044	-0.053	35.393	0.161	0.161	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.063	-0.030	38.114	0.437	0.437	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.001	-0.012	40.683	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.002	0.001	41.664	0.046	0.046	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.029	0.029	37.547	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.057	0.017	36.556	-0.195	-0.195	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.028	-0.011	36.974	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.029	-0.015	36.899	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.017	0.019	31.559	-0.211	-0.211	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.008	-0.003	32.994	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.046	-0.025	34.589	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.005	0.002	31.356	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.008	0.006	28.509	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.002	0.014	30.329	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.869	-0.918	31.737	-10.023	-10.023	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.024	-0.005	26.704	-0.237	-0.237	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.050	0.021	26.897	-0.380	-0.380	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.075	-0.029	27.843	0.055	0.055	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.005	0.004	24.014	0.142	0.142	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.807	0.891	30.330	9.396	9.396	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.077	0.023	32.122	-0.117	-0.117	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.033	-0.018	33.192	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.789	-0.882	31.359	-9.426	-9.426	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.043	-0.004	28.551	-0.350	-0.350	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.032	-0.022	28.760	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.081	0.053	33.365	0.257	0.257	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.051	-0.028	36.612	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.954	0.982	39.270	7.051	7.051	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.877	-0.958	40.400	-7.371	-7.371	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.826	-0.880	37.313	-8.542	-8.542	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.019	-0.006	38.264	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.008	0.007	33.377	-0.150	-0.150	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.010	-0.011	34.059	-0.354	-0.354	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.012	-0.007	35.533	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.764	0.862	28.060	10.913	10.913	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.022	0.011	30.018	-0.477	-0.477	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.712	-0.823	32.229	-8.850	-8.850	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.014	0.006	31.040	0.181	0.181	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.037	0.000	33.750	0.132	0.132	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.026	-0.022	37.376	0.173	0.173	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.041	-0.023	34.787	0.167	0.167	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.035	0.036	35.730	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.043	0.013	36.675	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.863	0.924	34.618	8.994	8.994	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.011	0.011	30.467	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.054	-0.002	33.906	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.030	-0.012	37.075	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.029	-0.020	31.915	0.177	0.177	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.036	-0.015	32.700	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.012	0.017	28.465	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.795	0.875	28.178	10.693	10.693	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.024	-0.002	28.638	-0.425	-0.425	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.002	-0.008	27.910	0.223	0.223	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.030	-0.015	29.101	-0.325	-0.325	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.020	0.013	29.556	0.104	0.104	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.037	-0.005	31.558	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.051	0.046	33.607	0.229	0.229	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.074	-0.054	35.326	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.020	0.022	37.245	0.199	0.199	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.792	0.887	38.359	7.533	7.533	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.028	-0.021	36.386	-0.163	-0.163	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.016	-0.001	34.756	0.190	0.190	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.907	-0.957	35.168	-9.170	-9.170	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	0.007	30.295	-0.193	-0.193	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.030	0.023	31.304	-0.301	-0.301	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.083	0.044	31.967	0.171	0.171	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.016	-0.007	32.706	0.248	0.248	0.000	0.000	0.000	0.000
223	A	223	ASN	0	0.035	0.021	32.393	0.217	0.217	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.029	0.004	36.489	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.037	0.010	34.287	0.067	0.067	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.062	0.035	32.416	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.870	0.944	33.927	8.067	8.067	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.001	-0.008	37.219	0.082	0.082	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.000	0.002	32.089	0.104	0.104	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.725	-0.821	32.525	-10.048	-10.048	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.007	0.002	35.382	0.083	0.083	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.037	-0.012	36.531	0.160	0.160	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.020	0.004	33.054	0.136	0.136	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.931	0.980	36.186	8.206	8.206	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.021	-0.008	37.639	0.121	0.121	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.057	-0.023	35.863	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.024	-0.038	33.343	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.008	0.014	36.486	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.895	0.933	40.066	7.817	7.817	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.004	0.001	33.503	0.057	0.057	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.022	0.014	38.065	0.037	0.037	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.910	-0.954	39.024	-7.341	-7.341	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.034	-0.020	40.215	0.135	0.135	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.001	0.006	34.855	0.091	0.091	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.011	-0.020	39.569	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.023	-0.006	42.346	0.122	0.122	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.016	-0.003	42.349	0.141	0.141	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.005	-0.001	42.744	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.006	-0.016	39.000	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.856	0.924	38.186	8.384	8.384	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.023	-0.032	31.832	0.017	0.017	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.021	0.030	33.089	-0.373	-0.373	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.033	-0.010	31.945	0.282	0.282	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.021	-0.008	33.373	-0.188	-0.188	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.828	-0.892	32.728	-9.371	-9.371	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.015	-0.021	34.416	-0.166	-0.166	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.017	0.018	35.183	0.346	0.346	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.847	-0.930	38.321	-7.454	-7.454	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.005	-0.001	37.157	0.039	0.039	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.059	0.033	33.913	-0.144	-0.144	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.097	-0.070	32.977	0.223	0.223	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.013	0.005	29.971	-0.525	-0.525	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.087	-0.080	27.863	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	TRP	0	0.096	0.028	20.062	0.075	0.075	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.836	-0.875	24.998	-11.669	-11.669	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.012	-0.006	27.224	0.104	0.104	0.000	0.000	0.000	0.000
267	A	267	TRP	0	0.000	-0.016	24.302	-0.188	-0.188	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.058	0.019	22.685	-0.384	-0.384	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.016	-0.007	23.654	-0.178	-0.178	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.014	-0.014	26.562	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.038	0.017	18.771	0.067	0.067	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.007	0.009	23.011	-0.655	-0.655	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.017	-0.001	23.983	0.126	0.126	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.004	0.005	24.085	0.158	0.158	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.886	0.973	20.688	14.464	14.464	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.003	-0.011	23.621	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.856	-0.894	26.128	-10.596	-10.596	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.036	0.012	21.217	0.068	0.068	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.023	-0.031	21.438	0.303	0.303	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.910	0.973	23.628	10.793	10.793	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.018	-0.011	26.474	0.095	0.095	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.020	-0.005	20.422	0.094	0.094	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.047	-0.018	23.282	-0.253	-0.253	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.025	-0.008	20.788	-0.345	-0.345	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.055	-0.035	20.856	0.906	0.906	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.068	-0.035	20.145	-0.639	-0.639	0.000	0.000	0.000	0.000
287	A	287	ASN	-1	-0.908	-0.942	17.039	-17.404	-17.404	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)