FMO DATABASE

FMODB ID: 2G9YR

Calculation Name: 1DD9-A-Xray549

Preferred Name:

Target Type:

Ligand Name: strontium ion

Ligand 3-letter code: SR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DD9

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABS5

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4513628.731872
FMO2-HF: Nuclear repulsion	4389347.749465
FMO2-HF: Total energy	-124280.982407
FMO2-MP2: Total energy	-124642.664669

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:115:THR)

Summations of interaction energy for fragment #1(A:115:THR)

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.
-49.775	-46.496	10.573	-6.081	-7.769	-0.071

Interaction energy analysis for fragmet #1(A:115:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.915

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	117	TYR	0	0.084	0.032	2.355	2.052	4.510	0.793	-1.092	-2.158	-0.008
4	A	118	GLN	0	0.050	0.023	1.888	-28.066	-28.182	9.775	-4.666	-4.993	-0.061
5	A	119	LEU	0	-0.030	0.006	3.528	6.809	7.309	0.003	-0.102	-0.401	0.000
64	A	178	ASN	0	0.003	-0.003	3.518	-14.514	-14.077	0.002	-0.221	-0.217	-0.002
6	A	120	MET	0	0.000	0.012	6.149	6.226	6.226	0.000	0.000	0.000	0.000
7	A	121	ASP	-1	-0.892	-0.944	7.778	-24.971	-24.971	0.000	0.000	0.000	0.000
8	A	122	GLY	0	0.023	0.016	8.328	3.256	3.256	0.000	0.000	0.000	0.000
9	A	123	LEU	0	-0.026	-0.023	9.819	3.270	3.270	0.000	0.000	0.000	0.000
10	A	124	ASN	0	0.026	0.008	12.008	2.922	2.922	0.000	0.000	0.000	0.000
11	A	125	THR	0	-0.004	0.005	12.559	2.318	2.318	0.000	0.000	0.000	0.000
12	A	126	PHE	0	-0.006	-0.008	13.889	1.714	1.714	0.000	0.000	0.000	0.000
13	A	127	TYR	0	0.036	0.016	15.300	1.246	1.246	0.000	0.000	0.000	0.000
14	A	128	GLN	0	0.046	0.026	17.617	0.479	0.479	0.000	0.000	0.000	0.000
15	A	129	GLN	0	-0.023	-0.008	16.981	0.769	0.769	0.000	0.000	0.000	0.000
16	A	130	SER	0	-0.048	-0.038	19.194	1.067	1.067	0.000	0.000	0.000	0.000
17	A	131	LEU	0	-0.027	-0.004	21.615	0.760	0.760	0.000	0.000	0.000	0.000
18	A	132	GLN	0	0.041	0.019	23.808	1.096	1.096	0.000	0.000	0.000	0.000
19	A	133	GLN	0	-0.017	0.010	23.270	0.756	0.756	0.000	0.000	0.000	0.000
20	A	134	PRO	0	0.040	0.017	26.205	0.186	0.186	0.000	0.000	0.000	0.000
21	A	135	VAL	0	0.019	0.017	24.964	0.290	0.290	0.000	0.000	0.000	0.000
22	A	136	ALA	0	0.008	0.027	25.446	0.086	0.086	0.000	0.000	0.000	0.000
23	A	137	THR	0	-0.019	-0.033	27.560	0.122	0.122	0.000	0.000	0.000	0.000
24	A	138	SER	0	-0.006	0.000	30.601	0.145	0.145	0.000	0.000	0.000	0.000
25	A	139	ALA	0	0.028	0.007	26.990	0.156	0.156	0.000	0.000	0.000	0.000
26	A	140	ARG	1	0.881	0.922	27.799	11.185	11.185	0.000	0.000	0.000	0.000
27	A	141	GLN	0	0.048	0.024	30.366	0.385	0.385	0.000	0.000	0.000	0.000
28	A	142	TYR	0	-0.032	-0.020	29.002	0.377	0.377	0.000	0.000	0.000	0.000
29	A	143	LEU	0	0.004	-0.005	26.426	0.122	0.122	0.000	0.000	0.000	0.000
30	A	144	GLU	-1	-0.911	-0.948	30.822	-8.739	-8.739	0.000	0.000	0.000	0.000
31	A	145	LYS	1	0.894	0.947	34.178	8.886	8.886	0.000	0.000	0.000	0.000
32	A	146	ARG	1	0.820	0.907	31.978	9.480	9.480	0.000	0.000	0.000	0.000
33	A	147	GLY	0	0.017	0.021	34.143	0.016	0.016	0.000	0.000	0.000	0.000
34	A	148	LEU	0	-0.071	-0.036	28.264	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	149	SER	0	0.007	-0.015	31.317	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	150	HIS	0	0.024	-0.016	28.696	-0.594	-0.594	0.000	0.000	0.000	0.000
37	A	151	GLU	-1	-0.880	-0.925	27.297	-11.421	-11.421	0.000	0.000	0.000	0.000
38	A	152	VAL	0	0.003	0.008	26.664	-0.465	-0.465	0.000	0.000	0.000	0.000
39	A	153	ILE	0	-0.032	-0.022	24.626	-0.548	-0.548	0.000	0.000	0.000	0.000
40	A	154	ALA	0	-0.001	0.006	23.040	-0.724	-0.724	0.000	0.000	0.000	0.000
41	A	155	ARG	1	0.834	0.921	21.852	10.912	10.912	0.000	0.000	0.000	0.000
42	A	156	PHE	0	-0.011	-0.023	21.027	-0.526	-0.526	0.000	0.000	0.000	0.000
43	A	157	ALA	0	-0.034	-0.014	17.739	-0.623	-0.623	0.000	0.000	0.000	0.000
44	A	158	ILE	0	-0.010	0.007	18.983	-0.646	-0.646	0.000	0.000	0.000	0.000
45	A	159	GLY	0	0.031	-0.001	19.995	0.029	0.029	0.000	0.000	0.000	0.000
46	A	160	PHE	0	-0.068	-0.046	20.914	0.624	0.624	0.000	0.000	0.000	0.000
47	A	161	ALA	0	0.032	0.020	19.214	-0.677	-0.677	0.000	0.000	0.000	0.000
48	A	162	PRO	0	0.008	-0.005	20.001	0.726	0.726	0.000	0.000	0.000	0.000
49	A	163	PRO	0	0.042	0.038	22.582	-0.331	-0.331	0.000	0.000	0.000	0.000
50	A	164	GLY	0	0.002	-0.003	23.792	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	165	TRP	0	0.010	-0.019	21.887	-0.505	-0.505	0.000	0.000	0.000	0.000
52	A	166	ASP	-1	-0.801	-0.881	18.247	-15.374	-15.374	0.000	0.000	0.000	0.000
53	A	167	ASN	0	0.007	0.012	17.672	-0.438	-0.438	0.000	0.000	0.000	0.000
54	A	168	VAL	0	0.002	-0.010	12.006	-0.703	-0.703	0.000	0.000	0.000	0.000
55	A	169	LEU	0	-0.016	-0.010	12.847	-1.746	-1.746	0.000	0.000	0.000	0.000
56	A	170	LYS	1	0.825	0.889	13.698	13.928	13.928	0.000	0.000	0.000	0.000
57	A	171	ARG	1	0.863	0.955	13.195	17.814	17.814	0.000	0.000	0.000	0.000
58	A	172	PHE	0	-0.009	-0.004	8.367	-1.138	-1.138	0.000	0.000	0.000	0.000
59	A	173	GLY	0	-0.004	0.007	8.606	-2.962	-2.962	0.000	0.000	0.000	0.000
60	A	174	GLY	0	0.018	0.015	11.018	1.279	1.279	0.000	0.000	0.000	0.000
61	A	175	ASN	0	-0.018	-0.024	7.265	-1.363	-1.363	0.000	0.000	0.000	0.000
62	A	176	PRO	0	0.019	0.003	9.244	-1.291	-1.291	0.000	0.000	0.000	0.000
63	A	177	GLU	-1	-0.801	-0.885	6.552	-32.374	-32.374	0.000	0.000	0.000	0.000
65	A	179	ARG	1	0.911	0.955	5.859	23.283	23.283	0.000	0.000	0.000	0.000
66	A	180	GLN	0	-0.034	-0.022	9.317	2.022	2.022	0.000	0.000	0.000	0.000
67	A	181	SER	0	-0.010	-0.025	5.295	-1.802	-1.802	0.000	0.000	0.000	0.000
68	A	182	LEU	0	-0.008	-0.018	7.335	1.022	1.022	0.000	0.000	0.000	0.000
69	A	183	ILE	0	-0.043	-0.004	9.479	2.471	2.471	0.000	0.000	0.000	0.000
70	A	184	ASP	-1	-0.839	-0.904	9.795	-23.839	-23.839	0.000	0.000	0.000	0.000
71	A	185	ALA	0	-0.033	-0.020	9.346	0.956	0.956	0.000	0.000	0.000	0.000
72	A	186	GLY	0	-0.005	-0.013	11.394	1.207	1.207	0.000	0.000	0.000	0.000
73	A	187	MET	0	-0.054	-0.013	11.886	1.666	1.666	0.000	0.000	0.000	0.000
74	A	188	LEU	0	-0.060	-0.032	11.485	1.219	1.219	0.000	0.000	0.000	0.000
75	A	189	VAL	0	0.012	0.001	14.438	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	190	THR	0	0.035	0.014	17.415	0.036	0.036	0.000	0.000	0.000	0.000
77	A	191	ASN	0	-0.096	-0.057	19.528	0.265	0.265	0.000	0.000	0.000	0.000
78	A	192	ASP	-1	-0.774	-0.872	22.366	-11.985	-11.985	0.000	0.000	0.000	0.000
79	A	193	GLN	0	-0.008	-0.008	22.342	-0.242	-0.242	0.000	0.000	0.000	0.000
80	A	194	GLY	0	0.027	0.025	21.319	-0.259	-0.259	0.000	0.000	0.000	0.000
81	A	195	ARG	1	0.824	0.906	19.696	12.973	12.973	0.000	0.000	0.000	0.000
82	A	196	SER	0	-0.004	-0.007	16.116	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	197	TYR	0	-0.068	-0.042	17.826	0.350	0.350	0.000	0.000	0.000	0.000
84	A	198	ASP	-1	-0.680	-0.839	16.562	-19.425	-19.425	0.000	0.000	0.000	0.000
85	A	199	ARG	1	0.857	0.925	17.067	15.189	15.189	0.000	0.000	0.000	0.000
86	A	200	PHE	0	-0.034	-0.031	17.033	1.093	1.093	0.000	0.000	0.000	0.000
87	A	201	ARG	1	0.876	0.951	19.464	13.371	13.371	0.000	0.000	0.000	0.000
88	A	202	GLU	-1	-0.956	-0.981	22.336	-10.663	-10.663	0.000	0.000	0.000	0.000
89	A	203	ARG	1	0.796	0.885	22.069	13.528	13.528	0.000	0.000	0.000	0.000
90	A	204	VAL	0	0.005	0.006	22.924	-0.446	-0.446	0.000	0.000	0.000	0.000
91	A	205	MET	0	-0.068	-0.020	17.447	0.311	0.311	0.000	0.000	0.000	0.000
92	A	206	PHE	0	0.032	0.005	19.552	0.340	0.340	0.000	0.000	0.000	0.000
93	A	207	PRO	0	0.027	0.022	14.744	-0.532	-0.532	0.000	0.000	0.000	0.000
94	A	208	ILE	0	-0.001	0.004	14.370	0.919	0.919	0.000	0.000	0.000	0.000
95	A	209	ARG	1	0.818	0.879	12.896	15.161	15.161	0.000	0.000	0.000	0.000
96	A	210	ASP	-1	-0.741	-0.854	10.252	-22.955	-22.955	0.000	0.000	0.000	0.000
97	A	211	LYS	1	0.975	0.969	13.207	16.006	16.006	0.000	0.000	0.000	0.000
98	A	212	ARG	1	0.884	0.950	8.962	24.318	24.318	0.000	0.000	0.000	0.000
99	A	213	GLY	0	0.070	0.043	13.465	-0.301	-0.301	0.000	0.000	0.000	0.000
100	A	214	ARG	1	0.773	0.877	6.499	28.779	28.779	0.000	0.000	0.000	0.000
101	A	215	VAL	0	0.027	0.009	9.913	1.150	1.150	0.000	0.000	0.000	0.000
102	A	216	ILE	0	-0.060	-0.039	8.131	-3.635	-3.635	0.000	0.000	0.000	0.000
103	A	217	GLY	0	0.018	0.012	9.615	-0.683	-0.683	0.000	0.000	0.000	0.000
104	A	218	PHE	0	-0.008	-0.018	11.909	0.239	0.239	0.000	0.000	0.000	0.000
105	A	219	GLY	0	0.053	0.036	15.784	0.464	0.464	0.000	0.000	0.000	0.000
106	A	220	GLY	0	0.047	0.003	19.533	-0.432	-0.432	0.000	0.000	0.000	0.000
107	A	221	ARG	1	0.868	0.954	21.630	11.054	11.054	0.000	0.000	0.000	0.000
108	A	222	VAL	0	-0.036	0.001	25.454	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	223	LEU	0	-0.049	-0.015	27.561	0.308	0.308	0.000	0.000	0.000	0.000
110	A	224	GLY	0	0.057	0.048	29.162	0.386	0.386	0.000	0.000	0.000	0.000
111	A	225	ASN	0	-0.045	-0.040	30.976	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	226	ASP	-1	-0.795	-0.879	25.806	-12.112	-12.112	0.000	0.000	0.000	0.000
113	A	227	THR	0	-0.012	0.008	28.586	0.107	0.107	0.000	0.000	0.000	0.000
114	A	228	PRO	0	0.038	0.008	25.248	-0.341	-0.341	0.000	0.000	0.000	0.000
115	A	229	LYS	1	0.977	0.982	27.022	9.689	9.689	0.000	0.000	0.000	0.000
116	A	230	TYR	0	0.043	0.005	25.114	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	231	LEU	0	-0.021	0.007	20.644	0.257	0.257	0.000	0.000	0.000	0.000
118	A	232	ASN	0	0.055	0.016	19.218	-0.297	-0.297	0.000	0.000	0.000	0.000
119	A	233	SER	0	0.021	0.023	14.191	0.308	0.308	0.000	0.000	0.000	0.000
120	A	234	PRO	0	0.017	0.017	14.459	0.931	0.931	0.000	0.000	0.000	0.000
121	A	235	GLU	-1	-0.868	-0.937	14.327	-16.642	-16.642	0.000	0.000	0.000	0.000
122	A	236	THR	0	-0.003	-0.012	9.781	-1.291	-1.291	0.000	0.000	0.000	0.000
123	A	237	ASP	-1	-0.895	-0.954	7.726	-25.575	-25.575	0.000	0.000	0.000	0.000
124	A	238	ILE	0	-0.069	-0.030	5.142	0.093	0.093	0.000	0.000	0.000	0.000
125	A	239	PHE	0	-0.065	-0.031	8.598	1.099	1.099	0.000	0.000	0.000	0.000
126	A	240	HIS	0	0.049	0.024	11.918	1.199	1.199	0.000	0.000	0.000	0.000
127	A	241	LYS	1	0.927	0.960	15.508	16.564	16.564	0.000	0.000	0.000	0.000
128	A	242	GLY	0	0.026	0.032	18.503	0.676	0.676	0.000	0.000	0.000	0.000
129	A	243	ARG	1	0.822	0.921	16.237	15.972	15.972	0.000	0.000	0.000	0.000
130	A	244	GLN	0	-0.021	-0.014	12.316	-0.452	-0.452	0.000	0.000	0.000	0.000
131	A	245	LEU	0	0.026	0.017	18.055	0.322	0.322	0.000	0.000	0.000	0.000
132	A	246	TYR	0	0.035	0.016	18.744	-0.564	-0.564	0.000	0.000	0.000	0.000
133	A	247	GLY	0	0.059	0.022	20.243	0.684	0.684	0.000	0.000	0.000	0.000
134	A	248	LEU	0	0.021	0.014	20.484	0.292	0.292	0.000	0.000	0.000	0.000
135	A	249	TYR	0	-0.030	0.002	17.225	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	250	GLU	-1	-0.779	-0.891	19.131	-14.922	-14.922	0.000	0.000	0.000	0.000
137	A	251	ALA	0	0.011	0.028	21.865	0.464	0.464	0.000	0.000	0.000	0.000
138	A	252	GLN	0	-0.055	-0.043	21.653	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	253	GLN	0	-0.054	-0.027	19.681	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	254	ASP	-1	-0.961	-0.978	22.957	-10.303	-10.303	0.000	0.000	0.000	0.000
141	A	255	ASN	0	-0.008	-0.021	26.502	0.349	0.349	0.000	0.000	0.000	0.000
142	A	256	ALA	0	0.026	0.014	25.222	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	257	GLU	-1	-0.966	-0.969	25.761	-9.960	-9.960	0.000	0.000	0.000	0.000
144	A	258	PRO	0	-0.016	0.005	26.910	0.372	0.372	0.000	0.000	0.000	0.000
145	A	259	ASN	0	0.025	0.014	29.891	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	260	ARG	1	0.806	0.896	32.503	8.499	8.499	0.000	0.000	0.000	0.000
147	A	261	LEU	0	-0.022	0.002	26.499	-0.301	-0.301	0.000	0.000	0.000	0.000
148	A	262	LEU	0	0.008	0.010	29.955	0.256	0.256	0.000	0.000	0.000	0.000
149	A	263	VAL	0	-0.007	-0.010	27.286	-0.350	-0.350	0.000	0.000	0.000	0.000
150	A	264	VAL	0	-0.006	-0.013	27.964	0.401	0.401	0.000	0.000	0.000	0.000
151	A	265	GLU	-1	-0.872	-0.925	27.732	-10.626	-10.626	0.000	0.000	0.000	0.000
152	A	266	GLY	0	-0.029	-0.032	25.290	-0.494	-0.494	0.000	0.000	0.000	0.000
153	A	267	TYR	0	-0.011	-0.030	21.383	0.240	0.240	0.000	0.000	0.000	0.000
154	A	268	MET	0	-0.051	-0.025	24.352	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	269	ASP	-1	-0.788	-0.892	27.691	-10.068	-10.068	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.007	0.004	24.230	0.164	0.164	0.000	0.000	0.000	0.000
157	A	271	VAL	0	-0.042	-0.019	24.737	0.073	0.073	0.000	0.000	0.000	0.000
158	A	272	ALA	0	0.005	0.002	27.413	0.210	0.210	0.000	0.000	0.000	0.000
159	A	273	LEU	0	0.010	0.000	30.518	0.264	0.264	0.000	0.000	0.000	0.000
160	A	274	ALA	0	0.004	0.012	28.072	0.199	0.199	0.000	0.000	0.000	0.000
161	A	275	GLN	0	-0.001	0.029	30.092	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	276	TYR	0	-0.001	-0.007	32.205	0.371	0.371	0.000	0.000	0.000	0.000
163	A	277	GLY	0	0.022	0.008	33.057	0.248	0.248	0.000	0.000	0.000	0.000
164	A	278	ILE	0	-0.056	-0.021	32.185	0.079	0.079	0.000	0.000	0.000	0.000
165	A	279	ASN	0	-0.032	-0.026	28.774	-0.364	-0.364	0.000	0.000	0.000	0.000
166	A	280	TYR	0	0.034	-0.016	27.633	-0.434	-0.434	0.000	0.000	0.000	0.000
167	A	281	ALA	0	0.009	0.015	28.454	0.086	0.086	0.000	0.000	0.000	0.000
168	A	282	VAL	0	-0.030	-0.024	24.149	-0.471	-0.471	0.000	0.000	0.000	0.000
169	A	283	ALA	0	0.050	0.027	23.667	0.393	0.393	0.000	0.000	0.000	0.000
170	A	284	SER	0	-0.010	-0.026	22.223	-0.594	-0.594	0.000	0.000	0.000	0.000
171	A	285	LEU	0	-0.079	-0.029	18.981	-0.532	-0.532	0.000	0.000	0.000	0.000
172	A	286	GLY	0	0.034	0.012	22.148	-0.450	-0.450	0.000	0.000	0.000	0.000
173	A	287	THR	0	-0.025	-0.024	21.597	0.150	0.150	0.000	0.000	0.000	0.000
174	A	288	SER	0	0.015	0.016	24.553	0.108	0.108	0.000	0.000	0.000	0.000
175	A	289	THR	0	-0.004	-0.014	26.837	-0.210	-0.210	0.000	0.000	0.000	0.000
176	A	290	THR	0	0.025	0.012	23.455	0.351	0.351	0.000	0.000	0.000	0.000
177	A	291	ALA	0	0.089	0.047	26.692	0.083	0.083	0.000	0.000	0.000	0.000
178	A	292	ASP	-1	-0.799	-0.898	21.190	-13.259	-13.259	0.000	0.000	0.000	0.000
179	A	293	HIS	0	-0.056	-0.027	21.327	0.221	0.221	0.000	0.000	0.000	0.000
180	A	294	ILE	0	0.046	0.029	24.268	0.029	0.029	0.000	0.000	0.000	0.000
181	A	295	GLN	0	-0.007	-0.014	24.894	0.099	0.099	0.000	0.000	0.000	0.000
182	A	296	LEU	0	-0.125	-0.055	19.874	-0.161	-0.161	0.000	0.000	0.000	0.000
183	A	297	LEU	0	0.028	0.009	23.455	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	298	PHE	0	0.011	0.004	26.293	0.105	0.105	0.000	0.000	0.000	0.000
185	A	299	ARG	1	0.854	0.932	21.408	12.519	12.519	0.000	0.000	0.000	0.000
186	A	300	ALA	0	-0.037	-0.008	24.563	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	301	THR	0	0.018	-0.005	26.614	0.279	0.279	0.000	0.000	0.000	0.000
188	A	302	ASN	0	0.046	0.017	30.275	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	303	ASN	0	0.013	0.006	33.240	0.292	0.292	0.000	0.000	0.000	0.000
190	A	304	VAL	0	0.023	0.017	30.263	-0.182	-0.182	0.000	0.000	0.000	0.000
191	A	305	ILE	0	0.010	-0.002	32.805	0.270	0.270	0.000	0.000	0.000	0.000
192	A	306	CYS	0	-0.032	-0.013	32.097	-0.375	-0.375	0.000	0.000	0.000	0.000
193	A	307	CYS	0	-0.025	-0.008	32.807	0.390	0.390	0.000	0.000	0.000	0.000
194	A	308	TYR	0	0.018	0.008	31.573	-0.227	-0.227	0.000	0.000	0.000	0.000
195	A	309	ASP	-1	-0.833	-0.915	35.996	-8.355	-8.355	0.000	0.000	0.000	0.000
196	A	310	GLY	0	-0.009	-0.003	38.395	0.051	0.051	0.000	0.000	0.000	0.000
197	A	311	ASP	-1	-0.783	-0.882	39.783	-7.697	-7.697	0.000	0.000	0.000	0.000
198	A	312	ARG	1	0.873	0.925	41.666	7.090	7.090	0.000	0.000	0.000	0.000
199	A	313	ALA	0	0.024	0.022	36.805	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	314	GLY	0	0.056	0.026	36.376	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	315	ARG	1	0.845	0.917	37.256	7.110	7.110	0.000	0.000	0.000	0.000
202	A	316	ASP	-1	-0.836	-0.928	38.299	-7.649	-7.649	0.000	0.000	0.000	0.000
203	A	317	ALA	0	-0.081	-0.034	33.292	-0.158	-0.158	0.000	0.000	0.000	0.000
204	A	318	ALA	0	0.017	0.010	34.340	-0.161	-0.161	0.000	0.000	0.000	0.000
205	A	319	TRP	0	-0.041	-0.033	36.253	0.010	0.010	0.000	0.000	0.000	0.000
206	A	320	ARG	1	0.912	0.951	33.302	8.589	8.589	0.000	0.000	0.000	0.000
207	A	321	ALA	0	0.005	0.002	32.224	-0.123	-0.123	0.000	0.000	0.000	0.000
208	A	322	LEU	0	-0.019	-0.003	33.158	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	323	GLU	-1	-0.872	-0.927	35.992	-7.951	-7.951	0.000	0.000	0.000	0.000
210	A	324	THR	0	-0.058	-0.036	30.149	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	325	ALA	0	0.003	-0.002	31.628	-0.251	-0.251	0.000	0.000	0.000	0.000
212	A	326	LEU	0	0.001	0.005	33.282	0.000	0.000	0.000	0.000	0.000	0.000
213	A	327	PRO	0	0.024	0.011	33.263	0.076	0.076	0.000	0.000	0.000	0.000
214	A	328	TYR	0	-0.045	-0.023	28.800	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	329	MET	0	-0.057	-0.012	33.183	-0.172	-0.172	0.000	0.000	0.000	0.000
216	A	330	THR	0	0.037	0.011	34.744	0.123	0.123	0.000	0.000	0.000	0.000
217	A	331	ASP	-1	-0.744	-0.862	37.162	-7.191	-7.191	0.000	0.000	0.000	0.000
218	A	332	GLY	0	-0.041	-0.024	37.907	-0.168	-0.168	0.000	0.000	0.000	0.000
219	A	333	ARG	1	0.836	0.938	30.028	9.232	9.232	0.000	0.000	0.000	0.000
220	A	334	GLN	0	-0.010	-0.009	36.082	0.358	0.358	0.000	0.000	0.000	0.000
221	A	335	LEU	0	0.000	-0.002	33.278	-0.255	-0.255	0.000	0.000	0.000	0.000
222	A	336	ARG	1	0.784	0.871	36.203	7.951	7.951	0.000	0.000	0.000	0.000
223	A	337	PHE	0	0.028	0.011	35.620	-0.244	-0.244	0.000	0.000	0.000	0.000
224	A	338	MET	0	-0.003	0.012	36.939	0.176	0.176	0.000	0.000	0.000	0.000
225	A	339	PHE	0	-0.024	-0.023	37.929	-0.137	-0.137	0.000	0.000	0.000	0.000
226	A	340	LEU	0	0.008	0.005	36.266	0.147	0.147	0.000	0.000	0.000	0.000
227	A	341	PRO	0	-0.028	-0.024	40.598	0.102	0.102	0.000	0.000	0.000	0.000
228	A	342	ASP	-1	-0.867	-0.943	42.179	-7.222	-7.222	0.000	0.000	0.000	0.000
229	A	343	GLY	0	-0.041	-0.020	41.889	0.135	0.135	0.000	0.000	0.000	0.000
230	A	344	GLU	-1	-0.846	-0.872	40.670	-7.371	-7.371	0.000	0.000	0.000	0.000
231	A	345	ASP	-1	-0.803	-0.890	35.043	-8.874	-8.874	0.000	0.000	0.000	0.000
232	A	346	PRO	0	0.026	-0.017	32.744	0.168	0.168	0.000	0.000	0.000	0.000
233	A	347	ASP	-1	-0.841	-0.891	33.339	-9.084	-9.084	0.000	0.000	0.000	0.000
234	A	348	THR	0	-0.057	-0.075	35.276	0.117	0.117	0.000	0.000	0.000	0.000
235	A	349	LEU	0	0.011	0.015	38.659	0.218	0.218	0.000	0.000	0.000	0.000
236	A	350	VAL	0	-0.010	0.001	35.138	0.182	0.182	0.000	0.000	0.000	0.000
237	A	351	ARG	1	0.844	0.912	36.905	8.350	8.350	0.000	0.000	0.000	0.000
238	A	352	LYS	1	0.746	0.864	39.988	7.440	7.440	0.000	0.000	0.000	0.000
239	A	353	GLU	-1	-0.832	-0.880	41.939	-7.063	-7.063	0.000	0.000	0.000	0.000
240	A	354	GLY	0	0.027	0.021	40.475	0.103	0.103	0.000	0.000	0.000	0.000
241	A	355	LYS	1	0.829	0.891	36.037	8.296	8.296	0.000	0.000	0.000	0.000
242	A	356	GLU	-1	-0.930	-0.959	39.418	-6.865	-6.865	0.000	0.000	0.000	0.000
243	A	357	ALA	0	0.042	0.020	42.523	0.026	0.026	0.000	0.000	0.000	0.000
244	A	358	PHE	0	0.043	0.026	35.764	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	359	GLU	-1	-0.760	-0.853	36.865	-8.318	-8.318	0.000	0.000	0.000	0.000
246	A	360	ALA	0	-0.012	0.000	39.836	0.019	0.019	0.000	0.000	0.000	0.000
247	A	361	ARG	1	0.832	0.879	41.073	7.236	7.236	0.000	0.000	0.000	0.000
248	A	362	MET	0	-0.020	-0.013	36.013	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	363	GLU	-1	-0.830	-0.883	39.146	-7.801	-7.801	0.000	0.000	0.000	0.000
250	A	364	GLN	0	-0.070	-0.028	41.847	0.324	0.324	0.000	0.000	0.000	0.000
251	A	365	ALA	0	-0.035	-0.003	39.323	0.050	0.050	0.000	0.000	0.000	0.000
252	A	366	MET	0	-0.034	-0.008	41.316	0.166	0.166	0.000	0.000	0.000	0.000
253	A	367	PRO	0	0.039	0.005	41.104	-0.205	-0.205	0.000	0.000	0.000	0.000
254	A	368	LEU	0	0.044	0.025	38.146	0.062	0.062	0.000	0.000	0.000	0.000
255	A	369	SER	0	0.043	0.023	41.404	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	370	ALA	0	0.010	0.012	45.051	0.098	0.098	0.000	0.000	0.000	0.000
257	A	371	PHE	0	-0.002	-0.007	38.583	0.096	0.096	0.000	0.000	0.000	0.000
258	A	372	LEU	0	0.042	0.034	42.761	0.025	0.025	0.000	0.000	0.000	0.000
259	A	373	PHE	0	0.035	-0.004	44.163	0.079	0.079	0.000	0.000	0.000	0.000
260	A	374	ASN	0	-0.032	-0.025	46.581	0.209	0.209	0.000	0.000	0.000	0.000
261	A	375	SER	0	-0.027	-0.007	44.012	0.030	0.030	0.000	0.000	0.000	0.000
262	A	376	LEU	0	-0.040	-0.013	45.530	0.028	0.028	0.000	0.000	0.000	0.000
263	A	377	MET	0	0.022	0.002	48.581	0.105	0.105	0.000	0.000	0.000	0.000
264	A	378	PRO	0	-0.035	-0.020	49.832	0.116	0.116	0.000	0.000	0.000	0.000
265	A	379	GLN	0	-0.062	-0.029	46.935	0.093	0.093	0.000	0.000	0.000	0.000
266	A	380	VAL	0	-0.048	-0.015	52.505	0.052	0.052	0.000	0.000	0.000	0.000
267	A	381	ASP	-1	-0.781	-0.858	55.543	-5.056	-5.056	0.000	0.000	0.000	0.000
268	A	382	LEU	0	0.015	0.000	55.969	0.047	0.047	0.000	0.000	0.000	0.000
269	A	383	SER	0	-0.073	-0.048	59.976	0.090	0.090	0.000	0.000	0.000	0.000
270	A	384	THR	0	-0.030	-0.020	61.256	0.068	0.068	0.000	0.000	0.000	0.000
271	A	385	PRO	0	0.001	-0.013	61.927	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	386	ASP	-1	-0.863	-0.939	59.677	-5.181	-5.181	0.000	0.000	0.000	0.000
273	A	387	GLY	0	-0.010	-0.002	57.358	-0.120	-0.120	0.000	0.000	0.000	0.000
274	A	388	ARG	1	0.919	0.968	56.270	4.913	4.913	0.000	0.000	0.000	0.000
275	A	389	ALA	0	0.041	0.026	55.850	-0.104	-0.104	0.000	0.000	0.000	0.000
276	A	390	ARG	1	0.920	0.980	49.403	6.027	6.027	0.000	0.000	0.000	0.000
277	A	391	LEU	0	0.042	0.014	50.944	-0.139	-0.139	0.000	0.000	0.000	0.000
278	A	392	SER	0	0.008	0.001	50.987	-0.139	-0.139	0.000	0.000	0.000	0.000
279	A	393	THR	0	-0.036	-0.037	49.900	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	394	LEU	0	-0.068	-0.030	47.300	-0.131	-0.131	0.000	0.000	0.000	0.000
281	A	395	ALA	0	0.025	0.014	46.233	-0.162	-0.162	0.000	0.000	0.000	0.000
282	A	396	LEU	0	0.052	0.030	46.147	-0.149	-0.149	0.000	0.000	0.000	0.000
283	A	397	PRO	0	-0.025	0.000	44.270	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	398	LEU	0	-0.006	0.013	40.614	-0.208	-0.208	0.000	0.000	0.000	0.000
285	A	399	ILE	0	0.016	-0.007	41.669	-0.156	-0.156	0.000	0.000	0.000	0.000
286	A	400	SER	0	-0.023	-0.028	43.488	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	401	GLN	0	-0.088	-0.050	37.680	-0.256	-0.256	0.000	0.000	0.000	0.000
288	A	402	VAL	0	-0.043	-0.005	38.492	-0.212	-0.212	0.000	0.000	0.000	0.000
289	A	403	PRO	0	-0.038	-0.012	35.860	0.160	0.160	0.000	0.000	0.000	0.000
290	A	404	GLY	0	-0.013	-0.015	39.134	0.063	0.063	0.000	0.000	0.000	0.000
291	A	405	GLU	-1	-0.914	-0.946	40.662	-6.502	-6.502	0.000	0.000	0.000	0.000
292	A	406	THR	0	-0.032	-0.040	44.134	0.191	0.191	0.000	0.000	0.000	0.000
293	A	407	LEU	0	-0.037	-0.018	40.106	0.117	0.117	0.000	0.000	0.000	0.000
294	A	408	ARG	1	0.888	0.936	43.589	6.847	6.847	0.000	0.000	0.000	0.000
295	A	409	ILE	0	0.021	0.013	45.128	0.126	0.126	0.000	0.000	0.000	0.000
296	A	410	TYR	0	0.011	0.008	46.226	0.057	0.057	0.000	0.000	0.000	0.000
297	A	411	LEU	0	-0.007	-0.021	42.991	0.090	0.090	0.000	0.000	0.000	0.000
298	A	412	ARG	1	0.796	0.874	47.612	6.048	6.048	0.000	0.000	0.000	0.000
299	A	413	GLN	0	-0.002	0.005	50.171	0.056	0.056	0.000	0.000	0.000	0.000
300	A	414	GLU	-1	-0.888	-0.932	49.874	-5.815	-5.815	0.000	0.000	0.000	0.000
301	A	415	LEU	0	-0.016	-0.010	50.003	0.059	0.059	0.000	0.000	0.000	0.000
302	A	416	GLY	0	0.032	0.012	52.339	0.090	0.090	0.000	0.000	0.000	0.000
303	A	417	ASN	0	-0.030	-0.022	54.757	0.178	0.178	0.000	0.000	0.000	0.000
304	A	418	LYS	1	0.779	0.887	51.024	6.024	6.024	0.000	0.000	0.000	0.000
305	A	419	LEU	0	-0.046	-0.018	54.234	0.050	0.050	0.000	0.000	0.000	0.000
306	A	420	GLY	0	-0.026	-0.004	57.647	0.090	0.090	0.000	0.000	0.000	0.000
307	A	421	ILE	0	-0.068	-0.033	57.141	0.098	0.098	0.000	0.000	0.000	0.000
308	A	422	LEU	0	-0.018	-0.021	59.467	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	423	ASP	-1	-0.807	-0.860	58.649	-5.289	-5.289	0.000	0.000	0.000	0.000
310	A	424	ASP	-1	-0.804	-0.902	53.970	-5.715	-5.715	0.000	0.000	0.000	0.000
311	A	425	SER	0	-0.061	-0.063	54.438	-0.103	-0.103	0.000	0.000	0.000	0.000
312	A	426	GLN	0	-0.089	-0.058	55.314	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	427	LEU	0	-0.084	-0.047	52.587	0.016	0.016	0.000	0.000	0.000	0.000
314	A	428	GLU	-2	-1.753	-1.822	49.191	-12.358	-12.358	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:115:THR)