FMO DATABASE

FMODB ID: 3K4NL

Calculation Name: 1H2E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | 1,2-ethanediol

Ligand 3-letter code: PO4 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H2E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ALU0

Base Structure: X-ray

Registration Date: 2025-09-03

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2538713.149125
FMO2-HF: Nuclear repulsion	2455994.66053
FMO2-HF: Total energy	-82718.488594
FMO2-MP2: Total energy	-82961.077703

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-339.843	-338.172	29.113	-17.332	-13.449	-0.175

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.758 / q_NPA : 0.853

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	4	THR	0	-0.016	-0.015	3.825	3.922	5.214	-0.023	-0.563	-0.705	0.000
137	A	138	VAL	0	0.038	0.006	3.780	-1.052	-0.973	-0.001	-0.019	-0.059	0.000
141	A	142	GLU	-1	-0.842	-0.889	1.743	-137.503	-140.773	18.263	-9.208	-5.784	-0.107
142	A	143	GLY	0	0.002	0.003	2.982	10.809	11.593	0.038	-0.272	-0.550	-0.001
143	A	144	GLU	-1	-0.911	-0.937	4.048	-22.481	-22.256	0.000	-0.012	-0.213	0.000
185	A	186	VAL	0	-0.021	-0.006	3.847	3.667	4.011	0.000	-0.129	-0.215	0.000
186	A	187	ASP	-1	-0.846	-0.929	2.189	-107.275	-105.106	10.823	-7.141	-5.850	-0.067
187	A	188	GLY	0	-0.014	-0.018	3.524	10.003	10.051	0.013	0.012	-0.073	0.000
4	A	5	LEU	0	-0.021	-0.017	6.860	3.785	3.785	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.038	0.012	9.644	2.018	2.018	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.029	-0.018	12.330	0.491	0.491	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.006	-0.019	15.471	0.988	0.988	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.733	0.859	19.260	11.611	11.611	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.019	-0.030	22.654	0.040	0.040	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.048	0.018	25.187	0.097	0.097	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.732	-0.827	28.145	-9.096	-9.096	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.007	-0.007	30.715	0.164	0.164	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.934	0.969	33.331	7.873	7.873	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.004	-0.007	35.242	0.124	0.124	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.036	0.036	30.766	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.021	0.014	34.531	0.137	0.137	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.930	-0.976	37.542	-7.652	-7.652	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.902	0.951	36.436	8.769	8.769	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.800	0.906	37.688	7.741	7.741	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.014	0.008	32.933	-0.234	-0.234	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.022	0.039	31.423	0.206	0.206	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.050	0.027	29.815	0.151	0.151	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.052	-0.045	27.162	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.015	0.015	30.466	0.127	0.127	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.804	-0.902	30.613	-10.875	-10.875	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.036	-0.016	32.846	0.427	0.427	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.055	0.023	33.013	-0.264	-0.264	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.025	0.002	28.959	0.127	0.127	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.086	-0.073	33.150	0.282	0.282	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.837	-0.906	34.481	-9.071	-9.071	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.797	0.888	31.433	9.880	9.880	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.042	0.021	31.012	-0.274	-0.274	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.899	0.939	29.917	8.732	8.732	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.003	-0.021	30.379	-0.445	-0.445	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.801	-0.878	27.882	-10.890	-10.890	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.027	0.005	25.936	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.040	-0.015	25.924	-0.338	-0.338	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.779	0.889	27.080	10.066	10.066	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.012	-0.003	19.925	-0.338	-0.338	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.057	0.017	22.139	-0.639	-0.639	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.766	0.879	22.985	11.392	11.392	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.766	0.855	19.157	15.008	15.008	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.018	0.005	16.697	-0.707	-0.707	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.845	-0.899	18.881	-12.920	-12.920	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.045	-0.023	18.910	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.011	0.010	13.413	-0.649	-0.649	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.939	-0.962	12.523	-21.165	-21.165	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.050	-0.034	12.584	-1.963	-1.963	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.064	0.045	11.423	1.642	1.642	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.035	-0.035	13.272	1.479	1.479	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.018	0.000	14.331	-0.829	-0.829	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.012	-0.020	12.739	1.270	1.270	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.011	-0.002	16.874	0.151	0.151	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.020	0.018	20.084	0.174	0.174	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.004	-0.027	22.384	0.137	0.137	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.049	-0.012	25.487	0.397	0.397	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.059	0.027	26.843	-0.342	-0.342	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.793	0.876	27.479	10.870	10.870	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.033	-0.009	23.177	-0.151	-0.151	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.040	0.028	24.086	-0.499	-0.499	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.824	-0.932	25.504	-10.254	-10.254	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.008	-0.018	23.646	0.082	0.082	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.013	0.006	21.512	-0.257	-0.257	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.985	-0.993	22.902	-11.967	-11.967	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.051	-0.025	25.629	0.078	0.078	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.016	-0.013	20.692	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.885	0.952	21.898	13.425	13.425	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.027	0.018	23.064	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.053	-0.030	26.465	0.296	0.296	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.853	0.921	18.129	16.204	16.204	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.022	-0.016	21.693	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.042	0.030	17.294	-0.549	-0.549	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.029	0.001	16.897	1.084	1.084	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.016	-0.002	18.490	-0.699	-0.699	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.034	-0.009	15.606	0.596	0.596	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.004	-0.020	19.368	0.109	0.109	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.759	-0.854	17.566	-17.226	-17.226	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.831	-0.915	20.619	-12.754	-12.754	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.737	0.837	15.525	19.012	19.012	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.038	0.032	15.960	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.873	0.937	20.118	12.350	12.350	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.744	-0.872	23.609	-12.732	-12.732	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.034	-0.006	25.628	0.067	0.067	0.000	0.000	0.000	0.000
84	A	85	HIS	1	0.777	0.868	27.366	10.292	10.292	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.053	0.006	30.365	0.106	0.106	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.009	0.006	33.429	0.267	0.267	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.802	-0.872	36.083	-7.798	-7.798	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.051	-0.050	35.041	0.117	0.117	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.755	-0.849	32.623	-9.816	-9.816	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.030	0.013	36.736	0.220	0.220	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.765	0.879	38.923	7.815	7.815	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.014	-0.026	38.954	-0.204	-0.204	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.043	0.004	35.794	0.215	0.215	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.855	-0.903	40.626	-7.214	-7.214	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.828	-0.893	43.414	-7.216	-7.216	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.003	0.004	38.046	0.065	0.065	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.843	0.899	40.960	7.630	7.630	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.049	-0.022	44.172	0.224	0.224	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.039	0.016	42.754	0.099	0.099	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.809	-0.893	41.165	-7.550	-7.550	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.002	-0.007	41.563	-0.225	-0.225	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.007	-0.007	41.502	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.025	0.015	38.176	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.024	-0.009	36.985	-0.291	-0.291	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.872	-0.919	37.239	-8.294	-8.294	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.025	0.003	35.775	-0.302	-0.302	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.022	-0.010	30.411	-0.367	-0.367	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.036	-0.016	31.058	-0.520	-0.520	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.022	-0.033	33.078	-0.405	-0.405	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.055	-0.016	33.619	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.055	0.030	29.149	0.101	0.101	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.000	-0.008	30.319	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.024	-0.015	31.449	0.152	0.152	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.063	-0.015	31.334	0.203	0.203	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.007	-0.006	32.855	-0.295	-0.295	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.015	0.008	33.251	0.333	0.333	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.005	-0.009	35.880	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.805	0.871	36.482	7.825	7.825	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.021	0.010	33.194	0.101	0.101	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.800	-0.858	26.416	-12.024	-12.024	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.858	0.883	28.655	10.879	10.879	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.042	0.007	25.927	-0.442	-0.442	0.000	0.000	0.000	0.000
123	A	124	CYS	0	0.024	0.010	23.957	-0.369	-0.369	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.769	-0.838	23.227	-11.792	-11.792	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.020	-0.013	22.143	-0.471	-0.471	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.003	-0.014	19.288	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.019	0.003	18.490	-0.535	-0.535	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.766	0.835	18.154	12.630	12.630	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.020	0.017	17.632	-0.735	-0.735	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.025	0.006	12.574	-1.157	-1.157	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.885	-0.921	13.175	-18.528	-18.528	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.027	-0.015	13.781	-1.155	-1.155	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.025	0.009	10.072	-1.251	-1.251	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.052	-0.031	7.075	-1.719	-1.719	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.027	-0.014	9.041	-1.751	-1.751	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.039	-0.021	9.501	0.292	0.292	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.868	-0.928	5.979	-37.740	-37.740	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.797	0.900	7.986	24.869	24.869	0.000	0.000	0.000	0.000
140	A	141	HIS	0	0.002	0.012	7.322	5.615	5.615	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.013	0.002	6.429	-4.224	-4.224	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.033	-0.011	9.028	3.024	3.024	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.015	0.001	11.534	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.010	-0.003	11.617	0.529	0.529	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.018	-0.008	15.642	0.516	0.516	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.012	-0.033	18.498	0.434	0.434	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.004	-0.015	21.176	0.858	0.858	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.053	0.035	22.621	-0.502	-0.502	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.007	-0.016	23.893	-0.274	-0.274	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.010	0.016	18.966	-0.338	-0.338	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.001	0.004	18.023	-0.693	-0.693	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.859	0.932	19.399	12.884	12.884	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.026	-0.029	20.854	-0.373	-0.373	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.002	0.015	14.530	-0.368	-0.368	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.010	0.002	15.383	-1.057	-1.057	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.036	-0.020	17.886	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.002	0.003	16.014	0.125	0.125	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.009	-0.021	11.499	-0.520	-0.520	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.811	0.893	14.658	15.082	15.082	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.916	-0.937	17.344	-15.095	-15.095	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.067	-0.031	19.073	1.085	1.085	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.017	-0.013	22.160	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.052	0.011	23.170	0.228	0.228	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.854	-0.914	26.087	-10.607	-10.607	0.000	0.000	0.000	0.000
168	A	169	HIS	1	0.800	0.888	26.559	11.158	11.158	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.035	0.042	23.474	-0.304	-0.304	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.044	-0.037	25.017	-0.585	-0.585	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.035	-0.017	25.070	0.426	0.426	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.036	-0.015	25.217	-0.424	-0.424	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.038	0.037	22.140	-0.195	-0.195	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.026	0.002	24.779	-0.238	-0.238	0.000	0.000	0.000	0.000
175	A	176	MET	0	0.006	0.013	19.591	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.009	-0.024	24.398	0.099	0.099	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.038	0.037	24.796	-0.578	-0.578	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.018	-0.012	23.260	0.214	0.214	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.048	-0.031	22.187	-0.487	-0.487	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.013	-0.003	16.719	-0.476	-0.476	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.001	-0.001	14.234	0.815	0.815	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.012	0.001	10.359	-0.102	-0.102	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.030	-0.015	8.616	1.261	1.261	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.783	-0.859	5.682	-40.345	-40.345	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.027	-0.015	4.802	5.973	5.973	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.037	-0.006	6.730	5.699	5.699	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.008	-0.001	6.696	-5.245	-5.245	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.014	-0.010	6.363	6.849	6.849	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.023	-0.018	9.784	-0.813	-0.813	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.005	0.019	10.668	1.100	1.100	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.032	-0.022	12.663	1.722	1.722	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.795	-0.894	15.311	-16.570	-16.570	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.014	-0.002	18.031	0.809	0.809	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.780	-0.854	19.870	-13.339	-13.339	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.017	-0.009	21.612	-0.228	-0.228	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.029	-0.023	23.363	0.609	0.609	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.050	-0.006	22.685	0.067	0.067	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.048	-0.019	25.800	0.294	0.294	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.833	-0.890	28.721	-9.987	-9.987	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.970	-0.987	32.461	-8.363	-8.363	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.015	0.005	29.363	-0.216	-0.216	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.855	0.894	31.390	9.316	9.316	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.844	-0.902	31.517	-10.135	-10.135	0.000	0.000	0.000	0.000
207	A	208	VAL	-1	-0.860	-0.899	30.579	-10.171	-10.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)