FMO DATABASE

FMODB ID: 97NZ2

Calculation Name: 2OBL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: imidazole | acetate ion | calcium ion

Ligand 3-letter code: IMD | ACT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OBL

Chain ID: A

ChEMBL ID:

UniProt ID: B7UMA6

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	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5173266.486784
FMO2-HF: Nuclear repulsion	5041718.946533
FMO2-HF: Total energy	-131547.54025
FMO2-MP2: Total energy	-131931.608268

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:101:SER)

Summations of interaction energy for fragment #1(A:101: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.
26.257	28.765	-0.004	-1.051	-1.453	-0.005

Interaction energy analysis for fragmet #1(A:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.917

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	103	LYS	1	0.963	1.006	3.205	52.590	54.952	-0.002	-1.024	-1.337	-0.005
4	A	104	ILE	0	0.022	0.023	4.407	-5.010	-4.897	-0.001	-0.026	-0.085	0.000
142	A	242	LYS	1	0.917	0.956	4.755	41.835	41.868	-0.001	-0.001	-0.031	0.000
5	A	105	ARG	1	0.843	0.919	7.099	30.398	30.398	0.000	0.000	0.000	0.000
6	A	106	VAL	0	-0.009	-0.006	9.558	1.177	1.177	0.000	0.000	0.000	0.000
7	A	107	GLY	0	0.054	0.010	13.175	0.107	0.107	0.000	0.000	0.000	0.000
8	A	108	ASP	-1	-0.813	-0.889	16.788	-14.630	-14.630	0.000	0.000	0.000	0.000
9	A	109	ALA	0	-0.053	-0.020	18.463	0.411	0.411	0.000	0.000	0.000	0.000
10	A	110	LEU	0	0.003	-0.010	13.997	-0.242	-0.242	0.000	0.000	0.000	0.000
11	A	111	LEU	0	-0.032	-0.010	18.181	0.095	0.095	0.000	0.000	0.000	0.000
12	A	112	GLY	0	-0.007	0.003	21.881	0.131	0.131	0.000	0.000	0.000	0.000
13	A	113	ARG	1	0.813	0.911	18.679	15.048	15.048	0.000	0.000	0.000	0.000
14	A	114	LEU	0	-0.014	0.002	19.715	-0.165	-0.165	0.000	0.000	0.000	0.000
15	A	115	ILE	0	-0.035	-0.017	13.685	-0.665	-0.665	0.000	0.000	0.000	0.000
16	A	116	ASP	-1	-0.688	-0.834	11.120	-26.084	-26.084	0.000	0.000	0.000	0.000
17	A	117	GLY	0	0.040	-0.005	11.980	-0.569	-0.569	0.000	0.000	0.000	0.000
18	A	118	ILE	0	-0.135	-0.055	6.430	-2.225	-2.225	0.000	0.000	0.000	0.000
19	A	119	GLY	0	0.042	0.015	8.094	-3.225	-3.225	0.000	0.000	0.000	0.000
20	A	120	ARG	1	0.833	0.908	8.318	27.038	27.038	0.000	0.000	0.000	0.000
21	A	121	PRO	0	0.010	-0.004	11.596	1.043	1.043	0.000	0.000	0.000	0.000
22	A	122	MET	0	-0.039	-0.012	15.378	-0.552	-0.552	0.000	0.000	0.000	0.000
23	A	123	GLU	-1	-0.843	-0.906	17.652	-13.547	-13.547	0.000	0.000	0.000	0.000
24	A	124	SER	0	-0.009	-0.010	20.057	-0.361	-0.361	0.000	0.000	0.000	0.000
25	A	125	ASN	0	-0.001	0.012	21.146	0.318	0.318	0.000	0.000	0.000	0.000
26	A	126	ILE	0	0.019	0.005	21.532	-0.519	-0.519	0.000	0.000	0.000	0.000
27	A	127	VAL	0	-0.004	0.003	21.995	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	128	ALA	0	0.009	0.008	16.682	0.030	0.030	0.000	0.000	0.000	0.000
29	A	129	PRO	0	-0.005	0.001	16.128	0.497	0.497	0.000	0.000	0.000	0.000
30	A	130	TYR	0	0.043	0.008	16.530	-1.183	-1.183	0.000	0.000	0.000	0.000
31	A	131	LEU	0	-0.014	0.004	12.712	0.225	0.225	0.000	0.000	0.000	0.000
32	A	132	PRO	0	0.018	0.017	12.948	-1.880	-1.880	0.000	0.000	0.000	0.000
33	A	133	PHE	0	0.017	0.010	13.040	-1.026	-1.026	0.000	0.000	0.000	0.000
34	A	134	GLU	-1	-0.920	-0.959	6.730	-44.082	-44.082	0.000	0.000	0.000	0.000
35	A	135	ARG	1	0.825	0.895	8.973	22.161	22.161	0.000	0.000	0.000	0.000
36	A	136	SER	0	-0.039	-0.040	7.944	-6.766	-6.766	0.000	0.000	0.000	0.000
37	A	137	LEU	0	0.010	0.012	6.324	2.243	2.243	0.000	0.000	0.000	0.000
38	A	138	TYR	0	-0.034	-0.006	7.121	3.326	3.326	0.000	0.000	0.000	0.000
39	A	139	ALA	0	0.022	0.011	11.667	-1.239	-1.239	0.000	0.000	0.000	0.000
40	A	140	GLU	-1	-0.897	-0.944	14.777	-18.079	-18.079	0.000	0.000	0.000	0.000
41	A	141	PRO	0	-0.040	0.000	17.736	0.539	0.539	0.000	0.000	0.000	0.000
42	A	142	PRO	0	-0.044	-0.024	19.017	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	143	ASP	-1	-0.826	-0.931	22.195	-12.590	-12.590	0.000	0.000	0.000	0.000
44	A	144	PRO	0	-0.023	-0.020	23.931	0.393	0.393	0.000	0.000	0.000	0.000
45	A	145	LEU	0	-0.041	0.017	26.988	0.696	0.696	0.000	0.000	0.000	0.000
46	A	146	LEU	0	-0.005	-0.025	27.602	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	147	ARG	1	0.903	0.956	25.764	11.904	11.904	0.000	0.000	0.000	0.000
48	A	148	GLN	0	-0.023	-0.008	29.950	0.199	0.199	0.000	0.000	0.000	0.000
49	A	149	VAL	0	0.013	0.002	31.927	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	150	ILE	0	-0.037	-0.012	31.099	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	151	ASP	-1	-0.881	-0.946	34.794	-8.532	-8.532	0.000	0.000	0.000	0.000
52	A	152	GLN	0	0.002	0.012	35.636	0.324	0.324	0.000	0.000	0.000	0.000
53	A	153	PRO	0	-0.014	-0.001	36.295	-0.245	-0.245	0.000	0.000	0.000	0.000
54	A	154	PHE	0	-0.037	-0.037	30.232	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	155	ILE	0	-0.033	-0.011	35.061	0.073	0.073	0.000	0.000	0.000	0.000
56	A	156	LEU	0	0.014	-0.023	32.968	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	157	GLY	0	0.030	0.026	35.840	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	158	VAL	0	-0.043	-0.018	36.553	0.124	0.124	0.000	0.000	0.000	0.000
59	A	159	ARG	1	0.783	0.848	39.593	6.925	6.925	0.000	0.000	0.000	0.000
60	A	160	ALA	0	0.018	0.015	41.587	0.066	0.066	0.000	0.000	0.000	0.000
61	A	161	ILE	0	0.021	0.009	35.948	0.040	0.040	0.000	0.000	0.000	0.000
62	A	162	ASP	-1	-0.752	-0.882	38.609	-8.311	-8.311	0.000	0.000	0.000	0.000
63	A	163	GLY	0	-0.001	0.003	40.909	0.107	0.107	0.000	0.000	0.000	0.000
64	A	164	LEU	0	-0.022	-0.023	43.350	0.126	0.126	0.000	0.000	0.000	0.000
65	A	165	LEU	0	-0.032	-0.020	39.084	0.050	0.050	0.000	0.000	0.000	0.000
66	A	166	THR	0	-0.012	-0.013	38.427	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	167	CYS	0	0.034	0.037	33.983	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	168	GLY	0	0.048	0.023	34.342	0.235	0.235	0.000	0.000	0.000	0.000
69	A	169	ILE	0	-0.041	-0.027	30.994	-0.365	-0.365	0.000	0.000	0.000	0.000
70	A	170	GLY	0	0.023	-0.006	28.256	0.032	0.032	0.000	0.000	0.000	0.000
71	A	171	GLN	0	-0.040	-0.024	28.603	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	172	ARG	1	0.782	0.853	25.715	11.341	11.341	0.000	0.000	0.000	0.000
73	A	173	ILE	0	-0.002	-0.013	28.190	0.395	0.395	0.000	0.000	0.000	0.000
74	A	174	GLY	0	0.032	0.008	28.445	-0.425	-0.425	0.000	0.000	0.000	0.000
75	A	175	ILE	0	-0.026	-0.025	29.521	0.383	0.383	0.000	0.000	0.000	0.000
76	A	176	PHE	0	-0.006	0.001	30.550	-0.291	-0.291	0.000	0.000	0.000	0.000
77	A	177	ALA	0	0.046	0.013	32.097	0.352	0.352	0.000	0.000	0.000	0.000
78	A	178	GLY	0	0.077	0.059	32.410	-0.280	-0.280	0.000	0.000	0.000	0.000
79	A	179	SER	0	-0.017	-0.025	33.959	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	180	GLY	0	0.009	0.007	35.100	0.235	0.235	0.000	0.000	0.000	0.000
81	A	181	VAL	0	-0.001	0.019	36.023	0.169	0.169	0.000	0.000	0.000	0.000
82	A	182	GLY	0	0.056	0.023	37.209	0.024	0.024	0.000	0.000	0.000	0.000
83	A	183	LYS	1	0.859	0.916	28.165	10.749	10.749	0.000	0.000	0.000	0.000
84	A	184	SER	0	0.021	-0.011	30.527	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	185	THR	0	0.049	0.029	31.994	-0.188	-0.188	0.000	0.000	0.000	0.000
86	A	186	LEU	0	0.027	0.026	34.163	0.038	0.038	0.000	0.000	0.000	0.000
87	A	187	LEU	0	-0.004	-0.001	27.696	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	188	GLY	0	0.061	0.032	30.987	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	189	MET	0	-0.062	-0.032	32.472	0.037	0.037	0.000	0.000	0.000	0.000
90	A	190	ILE	0	0.015	0.011	30.827	0.033	0.033	0.000	0.000	0.000	0.000
91	A	191	CYS	0	-0.058	-0.033	28.624	-0.244	-0.244	0.000	0.000	0.000	0.000
92	A	192	ASN	0	-0.012	-0.016	30.782	-0.277	-0.277	0.000	0.000	0.000	0.000
93	A	193	GLY	0	-0.024	0.002	33.914	0.149	0.149	0.000	0.000	0.000	0.000
94	A	194	ALA	0	-0.017	0.005	31.429	0.129	0.129	0.000	0.000	0.000	0.000
95	A	195	SER	0	-0.047	-0.023	32.900	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	196	ALA	0	-0.031	-0.013	28.241	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	197	ASP	-1	-0.874	-0.928	27.762	-10.539	-10.539	0.000	0.000	0.000	0.000
98	A	198	ILE	0	-0.051	-0.029	22.497	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	199	ILE	0	0.016	0.009	24.558	0.125	0.125	0.000	0.000	0.000	0.000
100	A	200	VAL	0	-0.037	-0.017	18.119	-0.432	-0.432	0.000	0.000	0.000	0.000
101	A	201	LEU	0	0.020	0.007	21.350	0.168	0.168	0.000	0.000	0.000	0.000
102	A	202	ALA	0	0.017	0.000	18.049	-0.863	-0.863	0.000	0.000	0.000	0.000
103	A	203	LEU	0	-0.019	0.003	19.479	0.589	0.589	0.000	0.000	0.000	0.000
104	A	204	ILE	0	-0.012	-0.017	17.017	-0.729	-0.729	0.000	0.000	0.000	0.000
105	A	205	GLY	0	-0.020	-0.025	19.739	0.562	0.562	0.000	0.000	0.000	0.000
106	A	206	GLU	-1	-0.793	-0.873	21.230	-10.955	-10.955	0.000	0.000	0.000	0.000
107	A	207	ARG	1	0.874	0.908	23.158	9.816	9.816	0.000	0.000	0.000	0.000
108	A	208	GLY	0	0.053	0.012	24.851	0.060	0.060	0.000	0.000	0.000	0.000
109	A	209	ARG	1	0.778	0.880	25.575	9.499	9.499	0.000	0.000	0.000	0.000
110	A	210	GLU	-1	-0.723	-0.845	27.847	-10.179	-10.179	0.000	0.000	0.000	0.000
111	A	211	VAL	0	-0.004	0.004	23.057	0.054	0.054	0.000	0.000	0.000	0.000
112	A	212	ASN	0	0.020	0.000	26.273	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	213	GLU	-1	-0.863	-0.918	28.738	-9.032	-9.032	0.000	0.000	0.000	0.000
114	A	214	PHE	0	-0.015	-0.010	25.815	0.237	0.237	0.000	0.000	0.000	0.000
115	A	215	LEU	0	0.011	-0.005	24.431	0.113	0.113	0.000	0.000	0.000	0.000
116	A	216	ALA	0	-0.011	0.001	28.845	0.132	0.132	0.000	0.000	0.000	0.000
117	A	217	LEU	0	-0.066	-0.019	32.025	0.362	0.362	0.000	0.000	0.000	0.000
118	A	218	LEU	0	-0.039	-0.003	27.804	0.121	0.121	0.000	0.000	0.000	0.000
119	A	219	PRO	0	0.020	0.021	31.854	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	220	GLN	0	0.065	0.007	30.268	-0.309	-0.309	0.000	0.000	0.000	0.000
121	A	221	SER	0	-0.013	0.013	30.868	-0.292	-0.292	0.000	0.000	0.000	0.000
122	A	222	THR	0	0.024	-0.011	29.324	-0.121	-0.121	0.000	0.000	0.000	0.000
123	A	223	LEU	0	0.014	0.009	26.654	-0.448	-0.448	0.000	0.000	0.000	0.000
124	A	224	SER	0	-0.020	-0.026	26.139	-0.488	-0.488	0.000	0.000	0.000	0.000
125	A	225	LYS	1	0.861	0.950	26.250	10.121	10.121	0.000	0.000	0.000	0.000
126	A	226	CYS	0	-0.042	-0.014	24.076	-0.191	-0.191	0.000	0.000	0.000	0.000
127	A	227	VAL	0	-0.003	0.008	17.225	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	228	LEU	0	0.010	0.000	20.203	0.213	0.213	0.000	0.000	0.000	0.000
129	A	229	VAL	0	-0.015	-0.001	14.573	-0.577	-0.577	0.000	0.000	0.000	0.000
130	A	230	VAL	0	-0.012	-0.010	16.948	0.887	0.887	0.000	0.000	0.000	0.000
131	A	231	THR	0	-0.048	-0.017	13.872	-1.202	-1.202	0.000	0.000	0.000	0.000
132	A	232	THR	0	0.053	-0.014	17.123	0.262	0.262	0.000	0.000	0.000	0.000
133	A	233	SER	0	-0.031	-0.030	19.099	-0.525	-0.525	0.000	0.000	0.000	0.000
134	A	234	ASP	-1	-0.875	-0.905	19.921	-14.968	-14.968	0.000	0.000	0.000	0.000
135	A	235	ARG	1	0.828	0.924	13.623	18.412	18.412	0.000	0.000	0.000	0.000
136	A	236	PRO	0	0.027	0.005	12.658	0.515	0.515	0.000	0.000	0.000	0.000
137	A	237	ALA	0	0.046	0.036	14.232	-0.540	-0.540	0.000	0.000	0.000	0.000
138	A	238	LEU	0	0.044	0.003	7.300	-0.978	-0.978	0.000	0.000	0.000	0.000
139	A	239	GLU	-1	-0.837	-0.910	10.193	-23.749	-23.749	0.000	0.000	0.000	0.000
140	A	240	ARG	1	0.940	0.953	11.445	16.168	16.168	0.000	0.000	0.000	0.000
141	A	241	MET	0	-0.010	0.022	12.159	0.220	0.220	0.000	0.000	0.000	0.000
143	A	243	ALA	0	0.082	0.043	10.696	-0.231	-0.231	0.000	0.000	0.000	0.000
144	A	244	ALA	0	0.029	0.028	13.442	0.535	0.535	0.000	0.000	0.000	0.000
145	A	245	PHE	0	0.011	0.013	11.075	0.377	0.377	0.000	0.000	0.000	0.000
146	A	246	THR	0	-0.043	-0.036	10.281	-1.048	-1.048	0.000	0.000	0.000	0.000
147	A	247	ALA	0	0.028	0.017	12.057	0.514	0.514	0.000	0.000	0.000	0.000
148	A	248	THR	0	0.013	-0.010	15.582	1.059	1.059	0.000	0.000	0.000	0.000
149	A	249	THR	0	-0.015	-0.024	11.064	0.349	0.349	0.000	0.000	0.000	0.000
150	A	250	ILE	0	-0.022	-0.009	13.180	0.259	0.259	0.000	0.000	0.000	0.000
151	A	251	ALA	0	0.018	0.009	15.681	0.927	0.927	0.000	0.000	0.000	0.000
152	A	252	GLU	-1	-0.813	-0.888	15.958	-18.991	-18.991	0.000	0.000	0.000	0.000
153	A	253	TYR	0	-0.072	-0.063	15.491	0.014	0.014	0.000	0.000	0.000	0.000
154	A	254	PHE	0	0.049	0.011	17.527	0.673	0.673	0.000	0.000	0.000	0.000
155	A	255	ARG	1	0.871	0.931	19.569	16.074	16.074	0.000	0.000	0.000	0.000
156	A	256	ASP	-1	-0.775	-0.853	19.097	-15.765	-15.765	0.000	0.000	0.000	0.000
157	A	257	GLN	0	-0.093	-0.034	19.853	0.693	0.693	0.000	0.000	0.000	0.000
158	A	258	GLY	0	-0.019	-0.015	23.668	0.587	0.587	0.000	0.000	0.000	0.000
159	A	259	LYS	1	0.910	0.967	24.697	12.010	12.010	0.000	0.000	0.000	0.000
160	A	260	ASN	0	0.030	0.028	26.089	-0.473	-0.473	0.000	0.000	0.000	0.000
161	A	261	VAL	0	-0.019	-0.013	21.914	0.121	0.121	0.000	0.000	0.000	0.000
162	A	262	LEU	0	-0.010	-0.002	25.325	0.220	0.220	0.000	0.000	0.000	0.000
163	A	263	LEU	0	-0.007	0.005	19.109	-0.333	-0.333	0.000	0.000	0.000	0.000
164	A	264	MET	0	-0.008	0.001	22.690	0.604	0.604	0.000	0.000	0.000	0.000
165	A	265	MET	0	-0.007	0.002	18.429	-0.459	-0.459	0.000	0.000	0.000	0.000
166	A	266	ASP	-1	-0.782	-0.844	22.346	-10.958	-10.958	0.000	0.000	0.000	0.000
167	A	267	SER	0	0.051	0.021	22.426	-0.311	-0.311	0.000	0.000	0.000	0.000
168	A	268	VAL	0	0.011	0.000	21.097	-0.671	-0.671	0.000	0.000	0.000	0.000
169	A	269	THR	0	0.052	0.035	22.036	-0.359	-0.359	0.000	0.000	0.000	0.000
170	A	270	ARG	1	0.802	0.890	21.675	11.824	11.824	0.000	0.000	0.000	0.000
171	A	271	TYR	0	-0.013	-0.011	14.739	-0.914	-0.914	0.000	0.000	0.000	0.000
172	A	272	ALA	0	0.026	0.016	18.122	-0.713	-0.713	0.000	0.000	0.000	0.000
173	A	273	ARG	1	0.821	0.885	20.170	11.436	11.436	0.000	0.000	0.000	0.000
174	A	274	ALA	0	-0.016	-0.002	16.130	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	275	ALA	0	0.013	-0.019	15.294	-0.728	-0.728	0.000	0.000	0.000	0.000
176	A	276	ARG	1	0.879	0.923	16.369	12.914	12.914	0.000	0.000	0.000	0.000
177	A	277	ASP	-1	-0.872	-0.906	17.870	-14.518	-14.518	0.000	0.000	0.000	0.000
178	A	278	VAL	0	-0.073	-0.040	11.502	-0.605	-0.605	0.000	0.000	0.000	0.000
179	A	279	GLY	0	0.053	0.031	14.623	-0.341	-0.341	0.000	0.000	0.000	0.000
180	A	280	LEU	0	0.001	0.006	16.269	0.152	0.152	0.000	0.000	0.000	0.000
181	A	281	ALA	0	-0.039	-0.010	15.329	0.312	0.312	0.000	0.000	0.000	0.000
182	A	282	SER	0	-0.139	-0.078	13.509	-0.435	-0.435	0.000	0.000	0.000	0.000
183	A	283	GLY	0	0.024	0.014	15.122	0.023	0.023	0.000	0.000	0.000	0.000
184	A	284	GLU	-1	-0.826	-0.872	17.457	-15.663	-15.663	0.000	0.000	0.000	0.000
185	A	285	PRO	0	-0.004	0.000	20.060	0.216	0.216	0.000	0.000	0.000	0.000
186	A	286	ASP	-1	-0.843	-0.942	23.211	-11.437	-11.437	0.000	0.000	0.000	0.000
187	A	287	VAL	0	-0.056	-0.027	24.593	0.259	0.259	0.000	0.000	0.000	0.000
188	A	288	ARG	1	0.865	0.911	26.696	11.330	11.330	0.000	0.000	0.000	0.000
189	A	289	GLY	0	0.047	0.027	27.348	-0.277	-0.277	0.000	0.000	0.000	0.000
190	A	290	GLY	0	-0.001	0.003	26.576	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	291	PHE	0	-0.016	-0.023	22.248	-0.688	-0.688	0.000	0.000	0.000	0.000
192	A	292	PRO	0	0.036	0.029	19.275	0.419	0.419	0.000	0.000	0.000	0.000
193	A	293	PRO	0	-0.009	-0.019	20.774	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	294	SER	0	-0.061	-0.061	15.799	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	295	VAL	0	0.010	0.022	17.920	-0.392	-0.392	0.000	0.000	0.000	0.000
196	A	296	PHE	0	0.049	0.034	19.137	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	297	SER	0	-0.061	-0.035	18.205	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	298	SER	0	-0.059	-0.042	16.464	-0.444	-0.444	0.000	0.000	0.000	0.000
199	A	299	LEU	0	0.015	0.012	18.083	-0.245	-0.245	0.000	0.000	0.000	0.000
200	A	300	PRO	0	0.040	0.025	21.396	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	301	LYS	1	1.001	0.988	16.370	17.723	17.723	0.000	0.000	0.000	0.000
202	A	302	LEU	0	-0.042	-0.012	15.602	-0.712	-0.712	0.000	0.000	0.000	0.000
203	A	303	LEU	0	-0.013	-0.008	19.022	0.103	0.103	0.000	0.000	0.000	0.000
204	A	304	GLU	-1	-0.950	-0.969	21.950	-13.016	-13.016	0.000	0.000	0.000	0.000
205	A	305	ARG	1	0.733	0.827	13.197	21.576	21.576	0.000	0.000	0.000	0.000
206	A	306	ALA	0	-0.038	-0.001	20.708	0.022	0.022	0.000	0.000	0.000	0.000
207	A	307	GLY	0	0.035	0.010	23.569	0.201	0.201	0.000	0.000	0.000	0.000
208	A	308	PRO	0	-0.031	-0.008	26.673	-0.282	-0.282	0.000	0.000	0.000	0.000
209	A	309	ALA	0	-0.012	0.004	25.815	-0.264	-0.264	0.000	0.000	0.000	0.000
210	A	310	PRO	0	0.050	0.019	27.099	0.356	0.356	0.000	0.000	0.000	0.000
211	A	311	LYS	1	0.868	0.920	27.915	10.747	10.747	0.000	0.000	0.000	0.000
212	A	312	GLY	0	0.045	0.048	26.533	-0.447	-0.447	0.000	0.000	0.000	0.000
213	A	313	SER	0	-0.050	-0.057	26.526	0.176	0.176	0.000	0.000	0.000	0.000
214	A	314	ILE	0	-0.013	-0.001	20.518	-0.354	-0.354	0.000	0.000	0.000	0.000
215	A	315	THR	0	0.043	0.040	24.848	0.237	0.237	0.000	0.000	0.000	0.000
216	A	316	ALA	0	-0.017	-0.009	23.870	-0.373	-0.373	0.000	0.000	0.000	0.000
217	A	317	ILE	0	0.000	0.013	25.553	0.412	0.412	0.000	0.000	0.000	0.000
218	A	318	TYR	0	0.025	0.001	21.022	-0.424	-0.424	0.000	0.000	0.000	0.000
219	A	319	THR	0	-0.024	-0.042	25.522	0.373	0.373	0.000	0.000	0.000	0.000
220	A	320	VAL	0	0.010	-0.001	26.021	-0.516	-0.516	0.000	0.000	0.000	0.000
221	A	321	LEU	0	-0.030	-0.024	26.610	0.350	0.350	0.000	0.000	0.000	0.000
222	A	322	LEU	0	-0.021	-0.015	29.648	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	323	GLU	-1	-0.762	-0.865	29.947	-10.129	-10.129	0.000	0.000	0.000	0.000
224	A	324	SER	0	-0.067	-0.040	33.774	0.243	0.243	0.000	0.000	0.000	0.000
225	A	325	ASP	-1	-0.864	-0.929	35.239	-8.723	-8.723	0.000	0.000	0.000	0.000
226	A	326	ASN	0	-0.033	-0.018	38.313	0.080	0.080	0.000	0.000	0.000	0.000
227	A	327	VAL	0	-0.025	-0.006	32.708	0.075	0.075	0.000	0.000	0.000	0.000
228	A	328	ASN	0	-0.070	-0.044	32.642	-0.203	-0.203	0.000	0.000	0.000	0.000
229	A	329	ASP	-1	-0.827	-0.926	28.079	-11.397	-11.397	0.000	0.000	0.000	0.000
230	A	330	PRO	0	0.018	0.013	27.395	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	331	ILE	0	-0.031	-0.015	23.111	-0.279	-0.279	0.000	0.000	0.000	0.000
232	A	332	GLY	0	0.036	0.010	26.529	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	333	ASP	-1	-0.882	-0.931	29.380	-9.350	-9.350	0.000	0.000	0.000	0.000
234	A	334	GLU	-1	-0.847	-0.915	26.134	-10.823	-10.823	0.000	0.000	0.000	0.000
235	A	335	VAL	0	-0.035	-0.020	25.396	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	336	ARG	1	0.919	0.943	28.022	9.222	9.222	0.000	0.000	0.000	0.000
237	A	337	SER	0	-0.052	-0.012	30.478	0.382	0.382	0.000	0.000	0.000	0.000
238	A	338	ILE	0	-0.039	-0.009	24.969	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	339	LEU	0	-0.051	-0.006	27.823	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	340	ASP	-1	-0.780	-0.846	30.161	-10.317	-10.317	0.000	0.000	0.000	0.000
241	A	341	GLY	0	-0.011	-0.016	32.310	0.400	0.400	0.000	0.000	0.000	0.000
242	A	342	HIS	0	-0.037	-0.004	32.331	-0.379	-0.379	0.000	0.000	0.000	0.000
243	A	343	ILE	0	0.021	0.012	33.822	0.323	0.323	0.000	0.000	0.000	0.000
244	A	344	VAL	0	-0.003	-0.001	34.570	-0.303	-0.303	0.000	0.000	0.000	0.000
245	A	345	LEU	0	-0.051	-0.020	34.984	0.153	0.153	0.000	0.000	0.000	0.000
246	A	346	THR	0	0.031	0.013	37.918	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	347	ARG	1	0.880	0.929	37.925	7.899	7.899	0.000	0.000	0.000	0.000
248	A	348	GLU	-1	-0.833	-0.925	42.031	-7.225	-7.225	0.000	0.000	0.000	0.000
249	A	349	LEU	0	0.002	0.008	43.250	0.121	0.121	0.000	0.000	0.000	0.000
250	A	350	ALA	0	-0.002	-0.012	41.241	0.045	0.045	0.000	0.000	0.000	0.000
251	A	351	GLU	-1	-0.957	-0.981	43.341	-6.946	-6.946	0.000	0.000	0.000	0.000
252	A	352	GLU	-1	-0.990	-0.992	46.368	-6.281	-6.281	0.000	0.000	0.000	0.000
253	A	353	ASN	0	-0.111	-0.058	45.825	0.023	0.023	0.000	0.000	0.000	0.000
254	A	354	HIS	0	-0.006	0.015	44.691	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	355	PHE	0	-0.009	0.003	40.693	-0.237	-0.237	0.000	0.000	0.000	0.000
256	A	356	PRO	0	-0.002	-0.023	38.924	0.089	0.089	0.000	0.000	0.000	0.000
257	A	357	ALA	0	0.062	0.051	39.948	0.111	0.111	0.000	0.000	0.000	0.000
258	A	358	ILE	0	-0.051	-0.041	38.272	-0.115	-0.115	0.000	0.000	0.000	0.000
259	A	359	ASP	-1	-0.793	-0.882	40.715	-7.056	-7.056	0.000	0.000	0.000	0.000
260	A	360	ILE	0	-0.035	-0.030	41.536	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	361	GLY	0	-0.004	0.006	43.545	0.002	0.002	0.000	0.000	0.000	0.000
262	A	362	LEU	0	-0.024	-0.011	40.320	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	363	SER	0	-0.041	-0.034	38.498	-0.364	-0.364	0.000	0.000	0.000	0.000
264	A	364	ALA	0	-0.013	-0.010	37.873	0.231	0.231	0.000	0.000	0.000	0.000
265	A	365	SER	0	-0.006	-0.015	36.648	-0.359	-0.359	0.000	0.000	0.000	0.000
266	A	366	ARG	1	0.930	0.959	34.839	9.036	9.036	0.000	0.000	0.000	0.000
267	A	367	VAL	0	0.041	0.018	34.698	0.077	0.077	0.000	0.000	0.000	0.000
268	A	368	MET	0	-0.029	0.013	37.957	0.128	0.128	0.000	0.000	0.000	0.000
269	A	369	HIS	0	-0.022	-0.026	40.721	0.131	0.131	0.000	0.000	0.000	0.000
270	A	370	ASN	0	-0.024	-0.006	38.608	0.311	0.311	0.000	0.000	0.000	0.000
271	A	371	VAL	0	-0.003	0.015	37.448	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	372	VAL	0	-0.093	-0.043	40.933	0.058	0.058	0.000	0.000	0.000	0.000
273	A	373	THR	0	0.011	-0.015	44.317	0.003	0.003	0.000	0.000	0.000	0.000
274	A	374	SER	0	0.003	-0.016	47.975	0.019	0.019	0.000	0.000	0.000	0.000
275	A	375	GLU	-1	-0.763	-0.860	50.410	-6.341	-6.341	0.000	0.000	0.000	0.000
276	A	376	HIS	1	0.875	0.944	43.940	7.221	7.221	0.000	0.000	0.000	0.000
277	A	377	LEU	0	0.018	0.017	45.288	-0.054	-0.054	0.000	0.000	0.000	0.000
278	A	378	ARG	1	0.864	0.915	48.220	5.889	5.889	0.000	0.000	0.000	0.000
279	A	379	ALA	0	0.011	0.003	50.758	0.063	0.063	0.000	0.000	0.000	0.000
280	A	380	ALA	0	0.020	0.009	46.488	0.014	0.014	0.000	0.000	0.000	0.000
281	A	381	ALA	0	-0.037	-0.024	48.583	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	382	GLU	-1	-0.775	-0.857	50.218	-5.648	-5.648	0.000	0.000	0.000	0.000
283	A	383	CYS	0	0.006	0.005	49.648	0.040	0.040	0.000	0.000	0.000	0.000
284	A	384	LYS	1	0.899	0.950	44.122	7.220	7.220	0.000	0.000	0.000	0.000
285	A	385	LYS	1	0.965	0.999	49.634	6.007	6.007	0.000	0.000	0.000	0.000
286	A	386	LEU	0	0.024	0.022	53.118	0.065	0.065	0.000	0.000	0.000	0.000
287	A	387	ILE	0	-0.055	-0.036	47.840	0.040	0.040	0.000	0.000	0.000	0.000
288	A	388	ALA	0	-0.022	-0.009	50.678	0.022	0.022	0.000	0.000	0.000	0.000
289	A	389	THR	0	-0.009	-0.020	52.197	0.079	0.079	0.000	0.000	0.000	0.000
290	A	390	TYR	0	-0.004	0.004	54.573	0.110	0.110	0.000	0.000	0.000	0.000
291	A	391	LYS	1	0.959	0.974	55.890	5.265	5.265	0.000	0.000	0.000	0.000
292	A	392	ASN	0	0.002	-0.022	57.976	0.099	0.099	0.000	0.000	0.000	0.000
293	A	393	PRO	0	0.052	0.014	59.483	0.059	0.059	0.000	0.000	0.000	0.000
294	A	394	GLU	-1	-0.841	-0.899	60.943	-5.156	-5.156	0.000	0.000	0.000	0.000
295	A	395	LEU	0	-0.097	-0.057	59.409	0.071	0.071	0.000	0.000	0.000	0.000
296	A	396	LEU	0	0.011	0.014	63.973	0.034	0.034	0.000	0.000	0.000	0.000
297	A	397	ILE	0	0.049	0.018	66.145	0.078	0.078	0.000	0.000	0.000	0.000
298	A	398	ARG	1	0.895	0.954	62.581	5.112	5.112	0.000	0.000	0.000	0.000
299	A	399	ILE	0	-0.065	-0.033	68.221	0.024	0.024	0.000	0.000	0.000	0.000
300	A	400	GLY	0	-0.017	0.000	70.895	0.056	0.056	0.000	0.000	0.000	0.000
301	A	401	GLU	-1	-0.851	-0.895	69.224	-4.513	-4.513	0.000	0.000	0.000	0.000
302	A	402	TYR	0	-0.064	-0.041	70.959	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	403	THR	0	-0.080	-0.062	66.623	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	404	MET	0	-0.059	-0.034	66.560	0.040	0.040	0.000	0.000	0.000	0.000
305	A	405	GLY	0	0.022	0.018	67.523	0.043	0.043	0.000	0.000	0.000	0.000
306	A	406	GLN	0	-0.018	-0.002	68.878	0.107	0.107	0.000	0.000	0.000	0.000
307	A	407	ASP	-1	-0.940	-0.968	63.503	-5.142	-5.142	0.000	0.000	0.000	0.000
308	A	408	PRO	0	-0.024	-0.023	63.957	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	409	GLU	-1	-0.910	-0.950	57.798	-5.690	-5.690	0.000	0.000	0.000	0.000
310	A	410	ALA	0	0.062	0.033	59.872	-0.069	-0.069	0.000	0.000	0.000	0.000
311	A	411	ASP	-1	-0.817	-0.926	61.053	-4.927	-4.927	0.000	0.000	0.000	0.000
312	A	412	LYS	1	0.725	0.848	58.520	5.501	5.501	0.000	0.000	0.000	0.000
313	A	413	ALA	0	0.045	0.025	56.999	-0.055	-0.055	0.000	0.000	0.000	0.000
314	A	414	ILE	0	-0.063	-0.035	57.923	-0.072	-0.072	0.000	0.000	0.000	0.000
315	A	415	LYS	1	0.902	0.969	60.176	5.068	5.068	0.000	0.000	0.000	0.000
316	A	416	ASN	0	-0.031	-0.043	56.729	0.072	0.072	0.000	0.000	0.000	0.000
317	A	417	ARG	1	0.970	1.016	52.187	5.906	5.906	0.000	0.000	0.000	0.000
318	A	418	LYS	1	0.967	0.972	54.477	5.391	5.391	0.000	0.000	0.000	0.000
319	A	419	LEU	0	-0.010	-0.001	54.294	-0.099	-0.099	0.000	0.000	0.000	0.000
320	A	420	ILE	0	0.062	0.017	50.847	-0.139	-0.139	0.000	0.000	0.000	0.000
321	A	421	GLN	0	-0.021	-0.009	50.112	-0.206	-0.206	0.000	0.000	0.000	0.000
322	A	422	ASN	0	-0.017	-0.018	49.281	-0.122	-0.122	0.000	0.000	0.000	0.000
323	A	423	PHE	0	-0.016	0.012	46.379	-0.088	-0.088	0.000	0.000	0.000	0.000
324	A	424	ILE	0	-0.024	-0.016	45.442	-0.154	-0.154	0.000	0.000	0.000	0.000
325	A	425	GLN	0	0.021	0.023	44.355	-0.198	-0.198	0.000	0.000	0.000	0.000
326	A	426	GLN	0	-0.056	-0.036	41.477	0.054	0.054	0.000	0.000	0.000	0.000
327	A	427	SER	0	0.000	0.002	42.759	-0.141	-0.141	0.000	0.000	0.000	0.000
328	A	428	THR	0	0.067	0.005	38.123	0.001	0.001	0.000	0.000	0.000	0.000
329	A	429	LYS	1	0.960	0.986	40.586	6.652	6.652	0.000	0.000	0.000	0.000
330	A	430	ASP	-1	-0.861	-0.889	43.332	-6.717	-6.717	0.000	0.000	0.000	0.000
331	A	431	ILE	0	0.046	0.036	40.685	-0.092	-0.092	0.000	0.000	0.000	0.000
332	A	432	SER	0	-0.016	-0.036	42.869	0.307	0.307	0.000	0.000	0.000	0.000
333	A	433	SER	0	0.077	0.052	42.510	-0.174	-0.174	0.000	0.000	0.000	0.000
334	A	434	TYR	0	0.075	0.033	41.621	0.116	0.116	0.000	0.000	0.000	0.000
335	A	435	GLU	-1	-0.893	-0.941	43.582	-6.584	-6.584	0.000	0.000	0.000	0.000
336	A	436	LYS	1	0.956	0.978	47.110	6.869	6.869	0.000	0.000	0.000	0.000
337	A	437	THR	0	-0.004	0.004	43.751	0.118	0.118	0.000	0.000	0.000	0.000
338	A	438	ILE	0	-0.001	0.006	45.369	0.081	0.081	0.000	0.000	0.000	0.000
339	A	439	GLU	-1	-0.925	-0.966	48.463	-6.011	-6.011	0.000	0.000	0.000	0.000
340	A	440	SER	0	-0.064	-0.050	49.552	0.183	0.183	0.000	0.000	0.000	0.000
341	A	441	LEU	0	-0.028	-0.001	47.432	0.102	0.102	0.000	0.000	0.000	0.000
342	A	442	PHE	0	0.006	-0.025	50.577	0.095	0.095	0.000	0.000	0.000	0.000
343	A	443	LYS	1	0.867	0.942	53.801	5.979	5.979	0.000	0.000	0.000	0.000
344	A	444	VAL	0	-0.030	-0.014	51.335	0.094	0.094	0.000	0.000	0.000	0.000
345	A	445	VAL	0	-0.043	-0.007	53.015	0.021	0.021	0.000	0.000	0.000	0.000
346	A	446	ALA	-1	-0.842	-0.887	55.887	-5.322	-5.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:SER)