FMO DATABASE

FMODB ID: KZ2Q3

Calculation Name: 4U9P-C-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U9P

Chain ID: C

ChEMBL ID:

UniProt ID: Q58499

Base Structure: X-ray

Registration Date: 2025-10-12

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2822908.764029
FMO2-HF: Nuclear repulsion	2734884.679825
FMO2-HF: Total energy	-88024.084204
FMO2-MP2: Total energy	-88280.831131

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(C:0:HIS)

Summations of interaction energy for fragment #1(C:0:HIS)

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.
-171.375	-165.562	14.419	-9.02	-11.213	-0.083

Interaction energy analysis for fragmet #1(C:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.855

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	C	2	ILE	0	0.014	0.014	3.391	2.031	5.312	0.437	-1.381	-2.337	-0.005
4	C	3	LEU	0	0.011	-0.001	5.139	0.752	0.858	-0.001	-0.009	-0.096	0.000
23	C	22	ASP	-1	-0.779	-0.864	4.973	-27.223	-27.027	-0.001	-0.007	-0.187	0.000
199	C	198	LYS	1	0.907	0.936	3.221	56.803	57.314	0.020	-0.123	-0.409	-0.001
200	C	199	GLU	-1	-0.885	-0.919	5.130	-30.512	-30.488	-0.001	-0.001	-0.022	0.000
232	C	231	LYS	1	0.841	0.913	2.221	25.743	27.248	0.845	-0.767	-1.583	0.007
233	C	232	GLU	-1	-0.947	-0.975	4.404	-34.494	-34.358	-0.001	-0.016	-0.120	0.000
235	C	234	CYS	-1	-0.876	-0.893	1.822	-108.509	-108.455	13.121	-6.716	-6.459	-0.084
5	C	4	LEU	0	-0.023	-0.001	7.143	2.503	2.503	0.000	0.000	0.000	0.000
6	C	5	VAL	0	0.020	-0.003	10.707	0.173	0.173	0.000	0.000	0.000	0.000
7	C	6	SER	0	-0.056	-0.035	13.222	0.424	0.424	0.000	0.000	0.000	0.000
8	C	7	PRO	0	-0.037	-0.015	16.405	0.397	0.397	0.000	0.000	0.000	0.000
9	C	8	ILE	0	-0.040	-0.026	19.008	0.280	0.280	0.000	0.000	0.000	0.000
10	C	9	ASP	-1	-0.788	-0.864	22.116	-10.949	-10.949	0.000	0.000	0.000	0.000
11	C	10	VAL	0	0.075	0.008	21.534	-0.468	-0.468	0.000	0.000	0.000	0.000
12	C	11	GLU	-1	-0.853	-0.897	21.592	-11.405	-11.405	0.000	0.000	0.000	0.000
13	C	12	GLU	-1	-0.719	-0.841	19.252	-13.513	-13.513	0.000	0.000	0.000	0.000
14	C	13	ALA	0	0.033	0.015	17.187	-0.754	-0.754	0.000	0.000	0.000	0.000
15	C	14	LYS	1	0.844	0.917	16.268	10.547	10.547	0.000	0.000	0.000	0.000
16	C	15	GLU	-1	-0.826	-0.893	16.465	-13.826	-13.826	0.000	0.000	0.000	0.000
17	C	16	ALA	0	0.006	-0.006	13.195	-0.757	-0.757	0.000	0.000	0.000	0.000
18	C	17	ILE	0	-0.014	-0.003	11.853	-1.082	-1.082	0.000	0.000	0.000	0.000
19	C	18	ALA	0	-0.041	-0.021	12.144	-0.629	-0.629	0.000	0.000	0.000	0.000
20	C	19	GLY	0	-0.009	-0.011	11.622	0.011	0.011	0.000	0.000	0.000	0.000
21	C	20	GLY	0	-0.032	-0.007	8.086	-1.473	-1.473	0.000	0.000	0.000	0.000
22	C	21	ALA	0	-0.025	-0.021	6.823	-2.193	-2.193	0.000	0.000	0.000	0.000
24	C	23	ILE	0	-0.035	-0.017	7.928	1.014	1.014	0.000	0.000	0.000	0.000
25	C	24	ILE	0	0.006	0.011	11.039	-0.107	-0.107	0.000	0.000	0.000	0.000
26	C	25	ASP	-1	-0.794	-0.872	14.440	-15.967	-15.967	0.000	0.000	0.000	0.000
27	C	26	VAL	0	0.007	-0.008	16.690	0.507	0.507	0.000	0.000	0.000	0.000
28	C	27	LYS	1	0.918	0.962	19.657	14.996	14.996	0.000	0.000	0.000	0.000
29	C	28	ASN	0	-0.047	-0.032	22.742	0.195	0.195	0.000	0.000	0.000	0.000
30	C	29	PRO	0	0.013	-0.005	24.148	0.204	0.204	0.000	0.000	0.000	0.000
31	C	30	LYS	1	0.916	0.966	26.736	9.344	9.344	0.000	0.000	0.000	0.000
32	C	31	GLU	-1	-0.921	-0.955	29.325	-9.416	-9.416	0.000	0.000	0.000	0.000
33	C	32	GLY	0	0.013	0.010	28.545	0.020	0.020	0.000	0.000	0.000	0.000
34	C	33	SER	0	-0.111	-0.067	23.901	-0.385	-0.385	0.000	0.000	0.000	0.000
35	C	34	LEU	0	-0.016	-0.030	20.343	-0.653	-0.653	0.000	0.000	0.000	0.000
36	C	35	GLY	0	0.048	0.036	23.896	0.174	0.174	0.000	0.000	0.000	0.000
37	C	36	ALA	0	0.034	0.027	25.428	-0.424	-0.424	0.000	0.000	0.000	0.000
38	C	37	ASN	0	-0.013	-0.005	24.735	0.673	0.673	0.000	0.000	0.000	0.000
39	C	38	PHE	0	0.036	0.009	26.728	0.088	0.088	0.000	0.000	0.000	0.000
40	C	39	PRO	0	0.045	0.024	27.261	-0.240	-0.240	0.000	0.000	0.000	0.000
41	C	40	TRP	0	0.023	-0.006	27.282	-0.173	-0.173	0.000	0.000	0.000	0.000
42	C	41	MET	0	-0.016	0.008	24.273	-0.120	-0.120	0.000	0.000	0.000	0.000
43	C	42	ILE	0	0.001	-0.002	21.964	-0.324	-0.324	0.000	0.000	0.000	0.000
44	C	43	LYS	1	1.005	1.007	22.481	9.347	9.347	0.000	0.000	0.000	0.000
45	C	44	ALA	0	-0.035	-0.015	23.980	-0.099	-0.099	0.000	0.000	0.000	0.000
46	C	45	ILE	0	0.005	-0.003	18.643	-0.146	-0.146	0.000	0.000	0.000	0.000
47	C	46	ARG	1	0.734	0.846	15.391	14.234	14.234	0.000	0.000	0.000	0.000
48	C	47	GLU	-1	-0.948	-0.960	20.095	-11.020	-11.020	0.000	0.000	0.000	0.000
49	C	48	VAL	0	-0.080	-0.037	19.352	-0.016	-0.016	0.000	0.000	0.000	0.000
50	C	49	THR	0	-0.017	-0.019	14.620	-0.502	-0.502	0.000	0.000	0.000	0.000
51	C	50	PRO	0	0.001	0.010	14.344	0.350	0.350	0.000	0.000	0.000	0.000
52	C	51	LYS	1	0.943	0.954	15.067	11.554	11.554	0.000	0.000	0.000	0.000
53	C	52	ASP	-1	-0.881	-0.927	11.980	-16.704	-16.704	0.000	0.000	0.000	0.000
54	C	53	LEU	0	-0.010	0.017	9.378	-1.090	-1.090	0.000	0.000	0.000	0.000
55	C	54	LEU	0	0.021	0.009	10.221	0.936	0.936	0.000	0.000	0.000	0.000
56	C	55	VAL	0	0.011	0.009	13.134	-0.255	-0.255	0.000	0.000	0.000	0.000
57	C	56	SER	0	-0.043	-0.033	15.023	-0.115	-0.115	0.000	0.000	0.000	0.000
58	C	57	ALA	0	0.019	0.007	16.772	0.483	0.483	0.000	0.000	0.000	0.000
59	C	58	THR	0	-0.036	-0.020	20.465	-0.250	-0.250	0.000	0.000	0.000	0.000
60	C	59	VAL	0	-0.008	-0.011	22.666	0.496	0.496	0.000	0.000	0.000	0.000
61	C	60	GLY	0	-0.025	-0.014	25.428	0.513	0.513	0.000	0.000	0.000	0.000
62	C	61	ASP	-1	-0.746	-0.841	26.223	-12.472	-12.472	0.000	0.000	0.000	0.000
63	C	62	VAL	0	-0.030	-0.006	27.339	0.505	0.505	0.000	0.000	0.000	0.000
64	C	63	PRO	0	0.011	0.001	29.982	0.059	0.059	0.000	0.000	0.000	0.000
65	C	64	TYR	0	0.032	0.002	32.603	-0.049	-0.049	0.000	0.000	0.000	0.000
66	C	65	LYS	1	0.927	0.955	33.414	8.592	8.592	0.000	0.000	0.000	0.000
67	C	66	PRO	0	0.076	0.038	32.050	-0.082	-0.082	0.000	0.000	0.000	0.000
68	C	67	GLY	0	0.047	0.046	32.162	-0.184	-0.184	0.000	0.000	0.000	0.000
69	C	68	THR	0	-0.009	-0.014	33.633	-0.015	-0.015	0.000	0.000	0.000	0.000
70	C	69	ILE	0	0.021	0.006	27.770	-0.041	-0.041	0.000	0.000	0.000	0.000
71	C	70	SER	0	0.040	0.012	28.766	-0.383	-0.383	0.000	0.000	0.000	0.000
72	C	71	LEU	0	-0.012	-0.006	29.656	-0.098	-0.098	0.000	0.000	0.000	0.000
73	C	72	ALA	0	-0.007	-0.001	28.982	-0.026	-0.026	0.000	0.000	0.000	0.000
74	C	73	ALA	0	0.002	0.010	25.426	-0.240	-0.240	0.000	0.000	0.000	0.000
75	C	74	VAL	0	0.036	0.023	25.745	-0.238	-0.238	0.000	0.000	0.000	0.000
76	C	75	GLY	0	-0.001	0.001	27.695	-0.041	-0.041	0.000	0.000	0.000	0.000
77	C	76	ALA	0	0.002	0.007	23.417	-0.020	-0.020	0.000	0.000	0.000	0.000
78	C	77	ALA	0	0.034	0.018	23.025	-0.237	-0.237	0.000	0.000	0.000	0.000
79	C	78	ILE	0	-0.016	-0.010	24.099	-0.040	-0.040	0.000	0.000	0.000	0.000
80	C	79	SER	0	-0.116	-0.077	25.366	0.285	0.285	0.000	0.000	0.000	0.000
81	C	80	GLY	0	-0.016	-0.008	22.673	-0.056	-0.056	0.000	0.000	0.000	0.000
82	C	81	ALA	0	-0.009	-0.003	19.725	-0.453	-0.453	0.000	0.000	0.000	0.000
83	C	82	ASP	-1	-0.798	-0.884	15.526	-14.545	-14.545	0.000	0.000	0.000	0.000
84	C	83	TYR	0	0.008	0.005	9.826	-0.645	-0.645	0.000	0.000	0.000	0.000
85	C	84	ILE	0	-0.002	-0.006	16.720	0.622	0.622	0.000	0.000	0.000	0.000
86	C	85	LYS	1	0.853	0.922	16.953	16.573	16.573	0.000	0.000	0.000	0.000
87	C	86	VAL	0	0.014	-0.005	20.437	0.722	0.722	0.000	0.000	0.000	0.000
88	C	87	GLY	0	0.073	0.044	22.981	-0.540	-0.540	0.000	0.000	0.000	0.000
89	C	88	LEU	0	-0.039	-0.026	23.589	0.789	0.789	0.000	0.000	0.000	0.000
90	C	89	TYR	0	0.015	-0.002	26.672	0.236	0.236	0.000	0.000	0.000	0.000
91	C	90	GLY	0	-0.021	-0.024	29.533	0.282	0.282	0.000	0.000	0.000	0.000
92	C	91	VAL	0	-0.056	-0.022	28.663	0.357	0.357	0.000	0.000	0.000	0.000
93	C	92	LYS	1	0.898	0.945	31.062	9.359	9.359	0.000	0.000	0.000	0.000
94	C	93	ASN	0	0.005	-0.003	31.125	-0.183	-0.183	0.000	0.000	0.000	0.000
95	C	94	TYR	0	0.025	-0.025	26.409	0.175	0.175	0.000	0.000	0.000	0.000
96	C	95	TYR	0	0.044	0.024	29.404	-0.155	-0.155	0.000	0.000	0.000	0.000
97	C	96	GLN	0	0.021	0.013	32.016	-0.160	-0.160	0.000	0.000	0.000	0.000
98	C	97	ALA	0	0.031	0.016	26.968	-0.006	-0.006	0.000	0.000	0.000	0.000
99	C	98	VAL	0	0.017	0.013	26.637	-0.195	-0.195	0.000	0.000	0.000	0.000
100	C	99	GLU	-1	-0.878	-0.930	28.382	-9.491	-9.491	0.000	0.000	0.000	0.000
101	C	100	LEU	0	-0.051	-0.032	27.917	0.122	0.122	0.000	0.000	0.000	0.000
102	C	101	MET	0	0.006	0.004	22.590	0.071	0.071	0.000	0.000	0.000	0.000
103	C	102	LYS	1	0.933	0.981	26.267	10.809	10.809	0.000	0.000	0.000	0.000
104	C	103	ASN	0	-0.111	-0.056	28.386	0.190	0.190	0.000	0.000	0.000	0.000
105	C	104	VAL	0	0.010	0.001	24.239	0.056	0.056	0.000	0.000	0.000	0.000
106	C	105	VAL	0	0.015	0.002	22.770	-0.080	-0.080	0.000	0.000	0.000	0.000
107	C	106	ARG	1	0.825	0.904	25.047	9.228	9.228	0.000	0.000	0.000	0.000
108	C	107	ALA	0	-0.036	-0.018	27.880	0.068	0.068	0.000	0.000	0.000	0.000
109	C	108	VAL	0	-0.001	-0.010	21.464	0.164	0.164	0.000	0.000	0.000	0.000
110	C	109	LYS	1	0.946	0.992	23.412	11.888	11.888	0.000	0.000	0.000	0.000
111	C	110	ASP	-1	-0.840	-0.912	25.073	-9.595	-9.595	0.000	0.000	0.000	0.000
112	C	111	ILE	0	-0.128	-0.052	25.732	0.358	0.358	0.000	0.000	0.000	0.000
113	C	112	ASP	-1	-0.819	-0.931	21.583	-12.533	-12.533	0.000	0.000	0.000	0.000
114	C	113	GLU	-1	-0.899	-0.964	22.378	-12.124	-12.124	0.000	0.000	0.000	0.000
115	C	114	ASN	0	-0.110	-0.052	17.867	-0.861	-0.861	0.000	0.000	0.000	0.000
116	C	115	LYS	1	0.787	0.912	17.190	12.335	12.335	0.000	0.000	0.000	0.000
117	C	116	ILE	0	0.004	0.014	13.691	0.016	0.016	0.000	0.000	0.000	0.000
118	C	117	VAL	0	-0.005	-0.021	16.951	0.282	0.282	0.000	0.000	0.000	0.000
119	C	118	VAL	0	-0.009	-0.016	15.543	-0.693	-0.693	0.000	0.000	0.000	0.000
120	C	119	ALA	0	0.020	0.010	18.228	0.913	0.913	0.000	0.000	0.000	0.000
121	C	120	ALA	0	0.011	-0.001	19.525	-0.813	-0.813	0.000	0.000	0.000	0.000
122	C	121	GLY	0	0.009	0.012	20.603	0.965	0.965	0.000	0.000	0.000	0.000
123	C	122	TYR	0	-0.046	-0.064	21.548	-0.370	-0.370	0.000	0.000	0.000	0.000
124	C	123	ALA	0	0.058	0.024	20.104	0.322	0.322	0.000	0.000	0.000	0.000
125	C	124	ASP	-1	-0.733	-0.848	21.957	-12.498	-12.498	0.000	0.000	0.000	0.000
126	C	125	ALA	0	0.014	0.012	25.513	0.551	0.551	0.000	0.000	0.000	0.000
127	C	126	TYR	0	0.039	0.013	27.369	0.334	0.334	0.000	0.000	0.000	0.000
128	C	127	ARG	1	0.764	0.869	27.371	11.804	11.804	0.000	0.000	0.000	0.000
129	C	128	VAL	0	-0.034	-0.014	29.429	0.259	0.259	0.000	0.000	0.000	0.000
130	C	129	GLY	0	-0.022	0.006	32.292	0.206	0.206	0.000	0.000	0.000	0.000
131	C	130	ALA	0	-0.034	-0.006	28.479	0.215	0.215	0.000	0.000	0.000	0.000
132	C	131	VAL	0	-0.056	-0.022	26.317	0.081	0.081	0.000	0.000	0.000	0.000
133	C	132	GLU	-1	-0.843	-0.921	25.241	-12.806	-12.806	0.000	0.000	0.000	0.000
134	C	133	PRO	0	0.002	-0.005	21.580	-0.235	-0.235	0.000	0.000	0.000	0.000
135	C	134	LEU	0	0.038	0.006	21.423	-0.638	-0.638	0.000	0.000	0.000	0.000
136	C	135	ILE	0	-0.038	-0.008	22.379	0.011	0.011	0.000	0.000	0.000	0.000
137	C	136	VAL	0	-0.035	-0.015	19.562	0.184	0.184	0.000	0.000	0.000	0.000
138	C	137	PRO	0	0.051	0.031	17.633	0.060	0.060	0.000	0.000	0.000	0.000
139	C	138	LYS	1	0.923	0.972	19.325	13.055	13.055	0.000	0.000	0.000	0.000
140	C	139	ILE	0	-0.037	-0.025	22.710	0.403	0.403	0.000	0.000	0.000	0.000
141	C	140	ALA	0	0.010	0.001	19.062	0.400	0.400	0.000	0.000	0.000	0.000
142	C	141	ARG	1	0.854	0.918	20.357	13.626	13.626	0.000	0.000	0.000	0.000
143	C	142	ASP	-1	-0.801	-0.842	21.437	-12.024	-12.024	0.000	0.000	0.000	0.000
144	C	143	ALA	0	-0.067	-0.053	24.265	0.673	0.673	0.000	0.000	0.000	0.000
145	C	144	GLY	0	-0.023	0.004	22.803	0.430	0.430	0.000	0.000	0.000	0.000
146	C	145	CYS	0	-0.091	-0.038	19.837	0.307	0.307	0.000	0.000	0.000	0.000
147	C	146	ASP	-1	-0.784	-0.876	15.164	-16.869	-16.869	0.000	0.000	0.000	0.000
148	C	147	VAL	0	-0.046	-0.028	13.175	-1.562	-1.562	0.000	0.000	0.000	0.000
149	C	148	ALA	0	0.007	0.025	14.987	1.494	1.494	0.000	0.000	0.000	0.000
150	C	149	MET	0	-0.013	-0.014	14.780	-1.387	-1.387	0.000	0.000	0.000	0.000
151	C	150	LEU	0	0.001	0.016	16.341	1.416	1.416	0.000	0.000	0.000	0.000
152	C	151	ASP	-1	-0.785	-0.905	17.246	-16.968	-16.968	0.000	0.000	0.000	0.000
153	C	152	THR	0	-0.030	-0.006	19.869	0.262	0.262	0.000	0.000	0.000	0.000
154	C	153	ALA	0	-0.015	-0.003	22.952	0.048	0.048	0.000	0.000	0.000	0.000
155	C	154	ILE	0	-0.035	-0.013	26.397	0.296	0.296	0.000	0.000	0.000	0.000
156	C	155	LYS	1	0.844	0.920	21.956	13.876	13.876	0.000	0.000	0.000	0.000
157	C	156	ASP	-1	-0.785	-0.879	26.809	-11.052	-11.052	0.000	0.000	0.000	0.000
158	C	157	GLY	0	-0.025	-0.015	25.400	0.148	0.148	0.000	0.000	0.000	0.000
159	C	158	LYS	1	0.862	0.939	24.524	10.409	10.409	0.000	0.000	0.000	0.000
160	C	159	THR	0	-0.087	-0.076	19.732	-0.516	-0.516	0.000	0.000	0.000	0.000
161	C	160	LEU	0	0.011	0.005	14.963	0.633	0.633	0.000	0.000	0.000	0.000
162	C	161	PHE	0	0.033	0.001	13.400	0.241	0.241	0.000	0.000	0.000	0.000
163	C	162	ASP	-1	-0.862	-0.890	19.532	-13.380	-13.380	0.000	0.000	0.000	0.000
164	C	163	PHE	0	-0.067	-0.046	22.181	0.830	0.830	0.000	0.000	0.000	0.000
165	C	164	GLN	0	-0.002	-0.003	19.265	0.168	0.168	0.000	0.000	0.000	0.000
166	C	165	SER	0	0.027	0.015	19.395	-0.746	-0.746	0.000	0.000	0.000	0.000
167	C	166	LYS	1	0.847	0.890	12.522	23.599	23.599	0.000	0.000	0.000	0.000
168	C	167	GLU	-1	-0.920	-0.941	15.310	-18.870	-18.870	0.000	0.000	0.000	0.000
169	C	168	ILE	0	0.038	0.019	17.071	-0.463	-0.463	0.000	0.000	0.000	0.000
170	C	169	LEU	0	-0.039	-0.025	14.185	-0.268	-0.268	0.000	0.000	0.000	0.000
171	C	170	ALA	0	0.036	0.021	12.750	-1.465	-1.465	0.000	0.000	0.000	0.000
172	C	171	GLU	-1	-0.895	-0.949	13.796	-15.954	-15.954	0.000	0.000	0.000	0.000
173	C	172	PHE	0	-0.035	-0.027	14.610	0.125	0.125	0.000	0.000	0.000	0.000
174	C	173	VAL	0	-0.009	-0.028	9.275	-0.075	-0.075	0.000	0.000	0.000	0.000
175	C	174	ASP	-1	-0.887	-0.940	11.985	-25.715	-25.715	0.000	0.000	0.000	0.000
176	C	175	GLU	-1	-0.820	-0.883	13.725	-14.485	-14.485	0.000	0.000	0.000	0.000
177	C	176	ALA	0	0.004	-0.001	13.414	0.594	0.594	0.000	0.000	0.000	0.000
178	C	177	HIS	1	0.812	0.898	8.247	32.678	32.678	0.000	0.000	0.000	0.000
179	C	178	SER	0	-0.083	-0.042	12.862	0.835	0.835	0.000	0.000	0.000	0.000
180	C	179	TYR	0	-0.099	-0.104	16.324	1.518	1.518	0.000	0.000	0.000	0.000
181	C	180	GLY	0	-0.010	0.001	14.478	0.685	0.685	0.000	0.000	0.000	0.000
182	C	181	LEU	0	-0.059	-0.009	14.341	-0.355	-0.355	0.000	0.000	0.000	0.000
183	C	182	LYS	1	0.865	0.931	7.060	34.363	34.363	0.000	0.000	0.000	0.000
184	C	183	CYS	0	0.018	0.018	10.018	3.018	3.018	0.000	0.000	0.000	0.000
185	C	184	ALA	0	-0.015	-0.008	9.991	-3.206	-3.206	0.000	0.000	0.000	0.000
186	C	185	LEU	0	0.011	-0.004	11.399	2.204	2.204	0.000	0.000	0.000	0.000
187	C	186	ALA	0	0.036	0.017	13.237	-1.148	-1.148	0.000	0.000	0.000	0.000
188	C	187	GLY	0	0.047	0.016	16.097	0.432	0.432	0.000	0.000	0.000	0.000
189	C	188	SER	0	-0.095	-0.062	19.314	-0.056	-0.056	0.000	0.000	0.000	0.000
190	C	189	ILE	0	0.028	0.026	13.285	0.647	0.647	0.000	0.000	0.000	0.000
191	C	190	LYS	1	0.881	0.952	16.380	16.144	16.144	0.000	0.000	0.000	0.000
192	C	191	LYS	1	0.867	0.935	13.663	17.578	17.578	0.000	0.000	0.000	0.000
193	C	192	GLU	-1	-0.810	-0.928	12.974	-19.826	-19.826	0.000	0.000	0.000	0.000
194	C	193	HIS	0	-0.012	-0.013	13.908	-0.609	-0.609	0.000	0.000	0.000	0.000
195	C	194	ILE	0	0.026	0.020	8.005	-0.947	-0.947	0.000	0.000	0.000	0.000
196	C	195	PRO	0	0.017	0.002	8.611	-3.886	-3.886	0.000	0.000	0.000	0.000
197	C	196	ILE	0	0.002	0.005	8.894	-1.980	-1.980	0.000	0.000	0.000	0.000
198	C	197	LEU	0	0.018	0.006	9.085	-0.171	-0.171	0.000	0.000	0.000	0.000
201	C	200	ILE	0	-0.040	-0.018	7.766	0.807	0.807	0.000	0.000	0.000	0.000
202	C	201	GLY	0	0.034	0.028	5.150	1.550	1.550	0.000	0.000	0.000	0.000
203	C	202	THR	0	-0.043	-0.046	6.179	2.176	2.176	0.000	0.000	0.000	0.000
204	C	203	ASP	-1	-0.813	-0.884	5.374	-47.619	-47.619	0.000	0.000	0.000	0.000
205	C	204	ILE	0	-0.017	-0.010	6.433	-2.890	-2.890	0.000	0.000	0.000	0.000
206	C	205	VAL	0	0.043	0.024	7.761	2.348	2.348	0.000	0.000	0.000	0.000
207	C	206	GLY	0	-0.001	0.003	10.305	0.803	0.803	0.000	0.000	0.000	0.000
208	C	207	VAL	0	-0.050	-0.035	11.702	1.104	1.104	0.000	0.000	0.000	0.000
209	C	208	ARG	1	0.811	0.863	14.250	13.873	13.873	0.000	0.000	0.000	0.000
210	C	209	GLY	0	-0.014	-0.009	16.808	0.121	0.121	0.000	0.000	0.000	0.000
211	C	210	ALA	0	0.031	0.013	14.227	0.500	0.500	0.000	0.000	0.000	0.000
212	C	211	ALA	0	0.021	0.008	13.729	-0.381	-0.381	0.000	0.000	0.000	0.000
213	C	212	CYS	0	-0.067	-0.019	15.573	0.855	0.855	0.000	0.000	0.000	0.000
214	C	213	LYS	1	0.864	0.918	19.211	13.697	13.697	0.000	0.000	0.000	0.000
215	C	214	GLY	0	0.004	0.001	21.476	0.299	0.299	0.000	0.000	0.000	0.000
216	C	215	GLY	0	0.027	0.018	25.021	0.309	0.309	0.000	0.000	0.000	0.000
217	C	216	ASP	-1	-0.845	-0.937	26.717	-9.367	-9.367	0.000	0.000	0.000	0.000
218	C	217	ARG	1	0.884	0.955	29.030	9.710	9.710	0.000	0.000	0.000	0.000
219	C	218	ASN	0	-0.058	-0.046	30.296	0.321	0.321	0.000	0.000	0.000	0.000
220	C	219	ASN	0	-0.064	-0.022	26.894	-0.230	-0.230	0.000	0.000	0.000	0.000
221	C	220	GLY	0	0.027	-0.002	24.543	-0.121	-0.121	0.000	0.000	0.000	0.000
222	C	221	ARG	1	0.822	0.890	22.129	11.468	11.468	0.000	0.000	0.000	0.000
223	C	222	ILE	0	-0.022	-0.001	15.660	-0.288	-0.288	0.000	0.000	0.000	0.000
224	C	223	ASP	-1	-0.756	-0.875	17.056	-13.841	-13.841	0.000	0.000	0.000	0.000
225	C	224	ARG	1	0.907	0.941	14.242	12.288	12.288	0.000	0.000	0.000	0.000
226	C	225	GLU	-1	-0.935	-0.950	13.416	-14.911	-14.911	0.000	0.000	0.000	0.000
227	C	226	LEU	0	-0.003	-0.007	13.702	-1.085	-1.085	0.000	0.000	0.000	0.000
228	C	227	VAL	0	-0.038	-0.022	10.093	-1.199	-1.199	0.000	0.000	0.000	0.000
229	C	228	LYS	1	0.992	1.004	9.250	16.697	16.697	0.000	0.000	0.000	0.000
230	C	229	GLU	-1	-0.882	-0.930	8.855	-20.278	-20.278	0.000	0.000	0.000	0.000
231	C	230	LEU	0	-0.042	-0.029	9.234	-1.251	-1.251	0.000	0.000	0.000	0.000
234	C	233	LEU	0	-0.055	-0.021	6.937	-1.198	-1.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:HIS)