FMO DATABASE

FMODB ID: 8KV7Y

Calculation Name: 1G0H-A-Xray549

Preferred Name:

Target Type:

Ligand Name: d-myo-inositol-1-phosphate | calcium ion

Ligand 3-letter code: IPD | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G0H

Chain ID: A

ChEMBL ID:

UniProt ID: Q57573

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-3455784.043273
FMO2-HF: Nuclear repulsion	3356564.226316
FMO2-HF: Total energy	-99219.816957
FMO2-MP2: Total energy	-99512.628752

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:MET)

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

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.
-119.499	-110.954	4.667	-5.053	-8.161	-0.051

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.909

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	3	TRP	0	0.095	0.040	3.290	-4.015	-2.120	0.032	-0.945	-0.982	-0.004
5	A	5	GLU	-1	-0.865	-0.924	2.433	-70.423	-66.189	2.787	-3.028	-3.994	-0.037
6	A	6	ILE	0	-0.001	0.000	2.133	2.061	3.569	1.755	-0.777	-2.486	-0.008
7	A	7	GLY	0	0.036	0.025	4.485	3.738	3.881	0.003	-0.024	-0.123	0.000
9	A	9	ASN	0	-0.054	-0.022	3.263	2.781	3.546	0.090	-0.279	-0.576	-0.002
4	A	4	ASP	-1	-0.764	-0.845	5.760	-33.361	-33.361	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.800	0.860	7.533	29.120	29.120	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.020	0.018	7.129	2.076	2.076	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.012	0.013	9.642	1.707	1.707	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.946	0.963	8.986	23.963	23.963	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.842	-0.895	10.481	-19.460	-19.460	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.032	0.017	12.590	1.060	1.060	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.820	-0.885	15.123	-14.648	-14.648	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.800	0.892	14.259	16.424	16.424	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.888	-0.918	17.101	-13.459	-13.459	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.044	0.019	18.868	0.674	0.674	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	0.004	20.561	0.639	0.639	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.051	-0.026	22.159	0.523	0.523	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.014	-0.009	23.584	0.578	0.578	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.033	0.002	25.486	0.230	0.230	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.018	27.264	0.233	0.233	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.783	0.903	29.604	9.196	9.196	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.963	0.970	31.365	8.227	8.227	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.859	-0.912	33.192	-8.575	-8.575	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.829	0.903	29.434	9.132	9.132	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.049	-0.061	29.428	-0.381	-0.381	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.002	-0.001	30.053	0.262	0.262	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.019	0.017	30.599	-0.341	-0.341	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.078	-0.042	26.843	0.139	0.139	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.019	-0.010	30.153	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.014	-0.017	31.024	0.191	0.191	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.036	0.036	26.990	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.005	-0.026	26.631	0.390	0.390	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.105	-0.063	29.077	0.234	0.234	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.035	-0.011	30.828	0.257	0.257	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.904	-0.922	30.076	-9.465	-9.465	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.930	-0.959	31.524	-8.590	-8.590	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.015	-0.010	25.924	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.820	-0.885	27.619	-9.255	-9.255	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.026	-0.015	25.680	-0.457	-0.457	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.013	-0.009	23.395	-0.475	-0.475	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.793	-0.884	21.835	-12.079	-12.079	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.873	0.926	21.133	12.292	12.292	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.001	0.005	19.495	-0.612	-0.612	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.051	-0.040	17.315	-0.813	-0.813	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.766	-0.877	16.303	-15.911	-15.911	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.820	-0.900	16.519	-15.008	-15.008	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.073	-0.034	12.785	-1.090	-1.090	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.026	0.005	12.104	-1.626	-1.626	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.010	-0.006	11.993	-1.867	-1.867	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.839	0.927	11.586	18.046	18.046	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.101	-0.065	5.884	-2.273	-2.273	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.012	-0.006	8.596	-2.346	-2.346	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.951	0.973	10.383	17.100	17.100	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.032	-0.005	8.608	1.167	1.167	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.076	-0.039	5.340	-2.804	-2.804	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.035	-0.005	8.840	0.545	0.545	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.009	0.001	9.937	0.104	0.104	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.056	0.037	12.823	0.791	0.791	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.038	-0.019	13.455	-1.175	-1.175	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.027	-0.002	15.914	1.024	1.024	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.016	-0.046	17.644	-0.673	-0.673	0.000	0.000	0.000	0.000
65	A	65	GLU	0	-0.037	-0.033	19.512	0.617	0.617	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.843	-0.933	22.187	-11.402	-11.402	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.071	-0.019	19.124	0.237	0.237	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.016	-0.003	23.013	0.311	0.311	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.001	-0.021	20.888	-0.550	-0.550	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.038	-0.007	18.216	0.437	0.437	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.849	-0.939	18.611	-15.906	-15.906	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.094	-0.062	15.713	0.809	0.809	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.016	-0.008	17.640	-0.336	-0.336	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.024	0.012	13.092	-0.292	-0.292	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.886	-0.943	14.589	-19.139	-19.139	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.036	-0.017	10.396	-0.808	-0.808	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.027	0.005	13.548	0.911	0.911	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.031	-0.009	10.241	-0.760	-0.760	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	0.006	13.436	1.000	1.000	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.065	-0.043	13.290	-0.832	-0.832	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.741	-0.857	16.422	-12.622	-12.622	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.035	-0.019	16.958	-0.663	-0.663	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.048	-0.040	18.030	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.726	-0.849	21.053	-11.504	-11.504	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.035	-0.001	23.048	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.029	0.021	25.242	0.354	0.354	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.032	0.008	26.507	0.252	0.252	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.046	-0.055	28.262	0.545	0.545	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.005	0.007	23.794	0.163	0.163	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.009	0.018	27.309	0.181	0.181	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.063	-0.044	29.716	0.570	0.570	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.034	0.025	30.353	0.252	0.252	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	0.002	30.751	0.093	0.093	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.035	-0.027	27.966	-0.318	-0.318	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.024	-0.028	26.583	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.048	0.031	21.572	0.213	0.213	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.043	-0.028	19.824	-0.205	-0.205	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.002	0.033	11.664	-0.168	-0.168	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.024	-0.010	16.568	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.057	0.012	7.705	-0.581	-0.581	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.034	0.013	13.180	-0.575	-0.575	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.042	-0.011	9.314	-0.478	-0.478	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.035	0.003	12.667	0.532	0.532	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.832	0.907	13.384	18.926	18.926	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.020	-0.004	15.573	0.143	0.143	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.018	0.005	18.753	0.442	0.442	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.784	-0.865	19.360	-13.842	-13.842	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.033	-0.009	17.219	-1.204	-1.204	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.026	-0.026	9.891	-1.205	-1.205	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.047	-0.069	9.774	-1.093	-1.093	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	0.031	12.865	0.255	0.255	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.052	-0.017	10.527	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.022	0.000	13.738	0.092	0.092	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.086	-0.061	14.673	0.061	0.061	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.721	-0.827	16.797	-11.674	-11.674	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.051	0.018	16.459	0.188	0.188	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.021	0.002	19.735	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.037	-0.009	22.622	0.235	0.235	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.845	0.921	18.584	13.543	13.543	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.017	0.003	18.455	-0.429	-0.429	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.008	-0.005	12.042	-0.284	-0.284	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.023	-0.031	16.154	0.329	0.329	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.794	-0.878	11.561	-24.594	-24.594	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.017	0.010	14.849	0.919	0.919	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.084	-0.065	7.900	-2.055	-2.055	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.878	0.942	14.688	16.361	16.361	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.010	-0.008	17.093	-0.577	-0.577	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.882	0.937	13.038	21.568	21.568	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.003	0.010	18.113	0.238	0.238	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.004	0.002	18.264	-1.002	-1.002	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.093	-0.058	16.413	0.724	0.724	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.057	0.026	18.358	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.010	-0.003	16.597	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.005	0.002	16.340	0.441	0.441	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.885	0.952	17.178	13.741	13.741	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.962	0.978	20.247	12.451	12.451	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.052	-0.014	20.921	0.497	0.497	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.892	0.947	23.738	11.451	11.451	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.029	0.038	26.619	0.170	0.170	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.827	0.914	29.201	8.786	8.786	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.878	-0.938	32.394	-8.904	-8.904	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.004	-0.003	35.676	0.107	0.107	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.015	-0.011	38.069	0.314	0.314	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.057	0.040	41.223	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.011	-0.001	43.575	0.161	0.161	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.128	-0.094	40.672	0.038	0.038	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.074	0.072	38.413	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.071	-0.039	35.569	0.196	0.196	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.008	0.013	34.879	-0.242	-0.242	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.029	32.228	0.223	0.223	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.018	-0.011	34.406	0.060	0.060	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.053	-0.050	31.121	0.257	0.257	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.020	0.023	36.159	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.025	-0.020	39.585	0.095	0.095	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.954	0.943	41.467	7.369	7.369	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.799	0.903	42.071	7.467	7.467	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.058	0.035	41.415	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.820	-0.892	44.866	-6.249	-6.249	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.027	-0.016	43.155	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.919	-0.951	45.939	-6.061	-6.061	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.957	0.986	47.697	6.375	6.375	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.013	-0.007	40.468	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.886	0.929	42.739	7.039	7.039	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.028	-0.020	45.711	0.031	0.031	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.744	0.881	44.606	7.001	7.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.026	-0.008	40.731	-0.163	-0.163	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.890	0.966	42.181	7.088	7.088	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.896	0.930	39.107	7.706	7.706	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.035	0.030	38.455	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.828	0.911	34.319	8.284	8.284	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.032	0.022	34.110	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.030	-0.020	30.042	0.169	0.169	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.015	0.029	30.804	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.004	0.006	25.206	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.042	0.028	26.173	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.112	0.054	22.261	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.040	0.002	22.212	-0.419	-0.419	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.744	-0.841	23.620	-9.783	-9.783	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.017	0.009	23.723	0.120	0.120	0.000	0.000	0.000	0.000
180	A	180	CYS	0	-0.008	-0.001	20.880	-0.261	-0.261	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.077	-0.080	23.500	0.310	0.310	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.020	0.013	26.948	0.318	0.318	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.014	0.003	23.276	0.121	0.121	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.844	0.929	24.497	11.365	11.365	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.019	0.015	26.037	0.248	0.248	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.101	-0.059	29.262	0.275	0.275	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.053	-0.025	30.101	0.369	0.369	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.763	-0.872	31.742	-8.729	-8.729	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.038	0.003	32.100	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.016	0.000	28.365	0.126	0.126	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.038	0.015	31.556	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.757	-0.890	31.772	-9.105	-9.105	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.055	0.030	33.592	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.749	0.880	32.412	9.309	9.309	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.049	0.042	33.838	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.849	0.899	32.040	8.906	8.906	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.009	0.030	26.635	-0.163	-0.163	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.918	0.949	25.787	11.185	11.185	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.041	0.026	22.537	-0.298	-0.298	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.025	-0.023	20.159	-0.533	-0.533	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.819	-0.891	20.186	-12.363	-12.363	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.025	-0.024	21.906	-0.228	-0.228	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.009	0.021	17.957	-0.313	-0.313	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.006	-0.023	15.739	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.022	-0.038	17.159	-0.483	-0.483	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.033	0.034	20.250	0.247	0.247	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.023	-0.004	15.821	0.343	0.343	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.015	-0.016	16.532	0.334	0.334	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.034	-0.007	19.793	0.573	0.573	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.890	0.936	22.390	12.457	12.457	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.820	-0.894	18.888	-15.184	-15.184	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.043	-0.020	22.252	0.253	0.253	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.072	-0.051	24.392	0.504	0.504	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.002	0.007	26.634	0.419	0.419	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.031	-0.005	28.290	-0.191	-0.191	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.036	-0.021	24.772	0.063	0.063	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.008	-0.008	29.164	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.764	-0.881	31.717	-8.979	-8.979	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.985	-1.005	33.502	-8.363	-8.363	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.042	-0.028	36.943	0.444	0.444	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.008	-0.003	36.505	0.198	0.198	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.953	-0.967	35.189	-8.759	-8.759	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.891	-0.951	28.598	-11.220	-11.220	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.037	-0.009	26.481	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.955	0.980	27.185	9.238	9.238	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.030	-0.035	21.236	0.233	0.233	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.853	-0.907	25.059	-12.397	-12.397	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.076	-0.054	18.516	-0.376	-0.376	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.018	-0.004	22.214	-0.402	-0.402	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.041	0.029	23.246	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.070	-0.050	24.630	0.260	0.260	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.843	-0.910	27.503	-10.481	-10.481	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.895	0.959	28.796	8.901	8.901	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.014	-0.010	27.071	0.238	0.238	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.006	-0.003	31.346	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.010	0.001	27.032	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.002	0.001	31.386	0.195	0.195	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.018	0.005	26.976	-0.295	-0.295	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.023	0.004	30.034	0.140	0.140	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.011	-0.028	31.252	-0.139	-0.139	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.033	-0.013	32.396	0.056	0.056	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.990	0.993	35.398	7.902	7.902	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.827	-0.912	37.795	-7.972	-7.972	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.039	-0.015	35.737	0.165	0.165	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.001	0.004	35.090	0.033	0.033	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.883	-0.945	37.493	-7.551	-7.551	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.058	-0.037	40.998	0.164	0.164	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.020	-0.018	36.094	0.131	0.131	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.054	0.032	38.401	0.069	0.069	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.886	-0.919	41.431	-6.567	-6.567	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.130	-0.087	43.132	0.168	0.168	0.000	0.000	0.000	0.000
252	A	252	LEU	-1	-0.844	-0.874	38.802	-7.169	-7.169	0.000	0.000	0.000	0.000

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