FMO DATABASE

FMODB ID: K8MG3

Calculation Name: 5AJH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5AJH

Chain ID: A

ChEMBL ID:

UniProt ID: X0BTD8

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2034504.435268
FMO2-HF: Nuclear repulsion	1962934.935345
FMO2-HF: Total energy	-71569.499922
FMO2-MP2: Total energy	-71778.842322

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:18:SER)

Summations of interaction energy for fragment #1(A:18: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.
53.517	60.128	1.635	-3.995	-4.251	-0.041

Interaction energy analysis for fragmet #1(A:18:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.906

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	20	THR	0	0.003	0.005	2.694	12.286	14.501	0.105	-0.992	-1.328	-0.002
4	A	21	ARG	1	0.687	0.792	2.264	13.457	17.221	1.522	-2.814	-2.473	-0.039
5	A	22	ASN	0	0.038	0.019	4.761	5.992	6.024	-0.001	-0.011	-0.020	0.000
32	A	49	LEU	0	-0.012	0.013	4.523	2.801	2.961	-0.001	-0.043	-0.115	0.000
37	A	54	PRO	0	-0.035	-0.031	3.709	-1.067	-0.627	0.010	-0.135	-0.315	0.000
6	A	23	ASP	-1	-0.721	-0.812	7.166	-37.354	-37.354	0.000	0.000	0.000	0.000
7	A	24	LEU	0	0.017	0.038	9.753	1.628	1.628	0.000	0.000	0.000	0.000
8	A	25	ALA	0	0.000	0.004	11.855	1.340	1.340	0.000	0.000	0.000	0.000
9	A	26	ASN	0	-0.058	-0.047	10.001	2.522	2.522	0.000	0.000	0.000	0.000
10	A	27	GLY	0	0.025	0.039	13.288	0.461	0.461	0.000	0.000	0.000	0.000
11	A	28	ASN	0	-0.028	-0.037	14.866	1.606	1.606	0.000	0.000	0.000	0.000
12	A	29	SER	0	0.092	0.026	18.658	-0.392	-0.392	0.000	0.000	0.000	0.000
13	A	30	GLY	0	0.002	0.015	21.544	0.324	0.324	0.000	0.000	0.000	0.000
14	A	31	SER	0	-0.098	-0.061	17.646	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	32	CYS	0	-0.033	-0.003	17.402	-1.142	-1.142	0.000	0.000	0.000	0.000
16	A	33	PRO	0	-0.035	0.009	15.296	0.372	0.372	0.000	0.000	0.000	0.000
17	A	34	GLY	0	0.038	0.017	17.713	0.784	0.784	0.000	0.000	0.000	0.000
18	A	35	VAL	0	-0.023	-0.008	16.039	0.431	0.431	0.000	0.000	0.000	0.000
19	A	36	ILE	0	0.028	0.005	14.311	-1.492	-1.492	0.000	0.000	0.000	0.000
20	A	37	PHE	0	-0.016	-0.013	10.071	0.547	0.547	0.000	0.000	0.000	0.000
21	A	38	ILE	0	-0.011	-0.001	12.107	-2.005	-2.005	0.000	0.000	0.000	0.000
22	A	39	TYR	0	0.005	0.006	10.445	1.483	1.483	0.000	0.000	0.000	0.000
23	A	40	ALA	0	0.015	0.010	11.992	-1.336	-1.336	0.000	0.000	0.000	0.000
24	A	41	ARG	1	0.789	0.905	10.706	24.895	24.895	0.000	0.000	0.000	0.000
25	A	42	GLY	0	0.067	0.037	12.854	1.650	1.650	0.000	0.000	0.000	0.000
26	A	43	SER	0	0.026	-0.001	15.222	-0.540	-0.540	0.000	0.000	0.000	0.000
27	A	44	THR	0	-0.075	-0.036	16.189	0.023	0.023	0.000	0.000	0.000	0.000
28	A	45	GLU	-1	-0.738	-0.833	11.191	-26.354	-26.354	0.000	0.000	0.000	0.000
29	A	46	SER	0	0.020	0.004	8.750	0.473	0.473	0.000	0.000	0.000	0.000
30	A	47	GLY	0	-0.015	-0.007	6.838	-2.792	-2.792	0.000	0.000	0.000	0.000
31	A	48	ASN	0	-0.007	-0.028	6.646	-1.443	-1.443	0.000	0.000	0.000	0.000
33	A	50	GLY	0	-0.008	0.006	7.876	3.097	3.097	0.000	0.000	0.000	0.000
34	A	51	THR	0	-0.069	-0.065	6.628	-3.803	-3.803	0.000	0.000	0.000	0.000
35	A	52	LEU	0	-0.006	-0.010	8.439	0.038	0.038	0.000	0.000	0.000	0.000
36	A	53	GLY	0	0.091	0.045	8.644	0.553	0.553	0.000	0.000	0.000	0.000
38	A	55	ARG	1	0.855	0.947	5.772	25.166	25.166	0.000	0.000	0.000	0.000
39	A	56	VAL	0	0.077	0.044	8.582	0.944	0.944	0.000	0.000	0.000	0.000
40	A	57	ALA	0	0.031	0.013	6.345	0.948	0.948	0.000	0.000	0.000	0.000
41	A	58	SER	0	-0.085	-0.048	7.398	1.837	1.837	0.000	0.000	0.000	0.000
42	A	59	LYS	1	0.941	0.968	8.619	22.281	22.281	0.000	0.000	0.000	0.000
43	A	60	LEU	0	0.056	0.039	11.222	1.253	1.253	0.000	0.000	0.000	0.000
44	A	61	GLU	-1	-0.770	-0.862	7.223	-37.978	-37.978	0.000	0.000	0.000	0.000
45	A	62	ALA	0	-0.065	-0.027	11.407	1.099	1.099	0.000	0.000	0.000	0.000
46	A	63	LYS	1	0.823	0.920	13.793	15.912	15.912	0.000	0.000	0.000	0.000
47	A	64	TYR	0	-0.020	-0.048	14.973	0.722	0.722	0.000	0.000	0.000	0.000
48	A	65	GLY	0	0.060	0.035	14.056	0.559	0.559	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.805	0.855	6.164	38.178	38.178	0.000	0.000	0.000	0.000
50	A	67	ASN	0	0.004	0.010	11.915	-1.918	-1.918	0.000	0.000	0.000	0.000
51	A	68	GLY	0	0.048	0.040	15.085	0.931	0.931	0.000	0.000	0.000	0.000
52	A	69	VAL	0	-0.057	-0.036	11.462	0.665	0.665	0.000	0.000	0.000	0.000
53	A	70	TRP	0	0.013	0.025	11.277	-1.928	-1.928	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.041	-0.033	6.629	0.423	0.423	0.000	0.000	0.000	0.000
55	A	72	GLN	0	-0.003	-0.010	8.286	-2.821	-2.821	0.000	0.000	0.000	0.000
56	A	73	GLY	0	0.033	0.010	8.329	1.285	1.285	0.000	0.000	0.000	0.000
57	A	74	VAL	0	-0.016	-0.007	9.425	0.834	0.834	0.000	0.000	0.000	0.000
58	A	75	GLY	0	0.005	-0.014	11.626	-0.943	-0.943	0.000	0.000	0.000	0.000
59	A	76	GLY	0	0.048	0.026	12.271	1.484	1.484	0.000	0.000	0.000	0.000
60	A	77	ALA	0	-0.034	-0.026	15.322	0.182	0.182	0.000	0.000	0.000	0.000
61	A	78	TYR	0	-0.037	-0.027	14.320	1.400	1.400	0.000	0.000	0.000	0.000
62	A	79	ARG	1	0.922	0.948	15.328	16.539	16.539	0.000	0.000	0.000	0.000
63	A	80	ALA	0	-0.005	0.017	15.900	-0.370	-0.370	0.000	0.000	0.000	0.000
64	A	81	THR	0	0.043	0.016	17.930	-0.184	-0.184	0.000	0.000	0.000	0.000
65	A	82	LEU	0	0.060	0.025	20.964	0.329	0.329	0.000	0.000	0.000	0.000
66	A	83	GLY	0	0.038	0.026	22.890	0.292	0.292	0.000	0.000	0.000	0.000
67	A	84	ASP	-1	-0.850	-0.923	23.192	-12.791	-12.791	0.000	0.000	0.000	0.000
68	A	85	ASN	0	-0.066	-0.047	21.868	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	86	ALA	0	-0.012	-0.006	25.405	0.279	0.279	0.000	0.000	0.000	0.000
70	A	87	LEU	0	0.003	0.026	26.325	0.491	0.491	0.000	0.000	0.000	0.000
71	A	88	PRO	0	0.017	-0.004	29.307	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	89	ARG	1	0.824	0.861	27.244	11.324	11.324	0.000	0.000	0.000	0.000
73	A	90	GLY	0	-0.013	0.007	25.721	-0.317	-0.317	0.000	0.000	0.000	0.000
74	A	91	THR	0	0.018	-0.010	21.368	-0.676	-0.676	0.000	0.000	0.000	0.000
75	A	92	SER	0	0.016	0.006	23.290	0.501	0.501	0.000	0.000	0.000	0.000
76	A	93	SER	0	0.030	-0.008	23.525	-0.512	-0.512	0.000	0.000	0.000	0.000
77	A	94	ALA	0	-0.023	-0.002	23.056	-0.127	-0.127	0.000	0.000	0.000	0.000
78	A	95	ALA	0	0.017	0.010	19.144	-0.531	-0.531	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.045	0.016	19.649	-0.602	-0.602	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.954	0.978	21.544	13.173	13.173	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.829	-0.895	15.500	-19.096	-19.096	0.000	0.000	0.000	0.000
82	A	99	MET	0	-0.032	-0.005	15.830	-0.495	-0.495	0.000	0.000	0.000	0.000
83	A	100	LEU	0	0.028	0.020	18.060	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	101	GLY	0	-0.001	0.023	19.557	0.390	0.390	0.000	0.000	0.000	0.000
85	A	102	HIS	0	-0.038	-0.031	13.614	-0.286	-0.286	0.000	0.000	0.000	0.000
86	A	103	PHE	0	0.035	-0.008	16.979	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	104	SER	0	-0.020	-0.013	19.693	0.693	0.693	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.818	-0.904	16.795	-17.243	-17.243	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.001	-0.010	17.379	0.067	0.067	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.003	0.008	18.914	0.423	0.423	0.000	0.000	0.000	0.000
91	A	108	GLN	0	-0.037	-0.010	22.330	0.127	0.127	0.000	0.000	0.000	0.000
92	A	109	LYS	1	0.771	0.875	16.072	18.588	18.588	0.000	0.000	0.000	0.000
93	A	111	PRO	0	0.014	0.021	21.717	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	112	ASP	-1	-0.853	-0.941	24.819	-11.373	-11.373	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.052	-0.006	19.552	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.009	0.000	20.742	0.193	0.193	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.019	0.005	18.700	-1.215	-1.215	0.000	0.000	0.000	0.000
98	A	116	ILE	0	-0.013	-0.008	15.218	0.522	0.522	0.000	0.000	0.000	0.000
99	A	117	ALA	0	0.021	0.012	16.385	-1.082	-1.082	0.000	0.000	0.000	0.000
100	A	118	GLY	0	0.029	-0.007	15.880	0.413	0.413	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.010	0.006	14.786	-0.941	-0.941	0.000	0.000	0.000	0.000
102	A	120	TYR	0	-0.081	-0.050	13.786	0.840	0.840	0.000	0.000	0.000	0.000
103	A	121	SER	0	-0.014	-0.006	16.474	-0.289	-0.289	0.000	0.000	0.000	0.000
104	A	122	GLN	0	0.031	0.006	18.973	0.126	0.126	0.000	0.000	0.000	0.000
105	A	123	GLY	0	0.044	0.017	16.537	0.392	0.392	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.044	-0.013	17.581	0.023	0.023	0.000	0.000	0.000	0.000
107	A	125	ALA	0	0.009	0.003	19.793	0.537	0.537	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.016	-0.001	16.990	0.393	0.393	0.000	0.000	0.000	0.000
109	A	127	ALA	0	0.019	0.012	17.993	0.312	0.312	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.011	-0.005	19.824	0.430	0.430	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.009	-0.012	23.564	0.424	0.424	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.009	-0.031	20.777	0.397	0.397	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.002	0.008	21.307	0.165	0.165	0.000	0.000	0.000	0.000
114	A	132	THR	0	-0.085	-0.058	23.870	0.390	0.390	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.804	-0.876	25.863	-11.022	-11.022	0.000	0.000	0.000	0.000
116	A	134	VAL	0	-0.059	-0.012	23.259	0.198	0.198	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.810	-0.913	25.966	-10.265	-10.265	0.000	0.000	0.000	0.000
118	A	136	ALA	0	0.005	0.005	27.757	-0.312	-0.312	0.000	0.000	0.000	0.000
119	A	137	GLY	0	0.087	0.053	29.465	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	138	ILE	0	-0.049	-0.031	23.277	-0.356	-0.356	0.000	0.000	0.000	0.000
121	A	139	ARG	1	0.834	0.895	24.799	10.514	10.514	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.935	-0.965	26.143	-10.196	-10.196	0.000	0.000	0.000	0.000
123	A	141	LYS	1	0.890	0.960	24.140	12.390	12.390	0.000	0.000	0.000	0.000
124	A	142	ILE	0	-0.043	0.003	20.575	-0.699	-0.699	0.000	0.000	0.000	0.000
125	A	143	ALA	0	0.034	0.042	21.976	0.571	0.571	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.010	-0.009	21.523	0.528	0.528	0.000	0.000	0.000	0.000
127	A	145	ALA	0	-0.006	0.003	19.442	-0.811	-0.811	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.044	-0.013	16.105	0.601	0.601	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.023	-0.003	17.955	-0.794	-0.794	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.002	-0.005	14.273	0.534	0.534	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.047	0.017	18.786	-0.319	-0.319	0.000	0.000	0.000	0.000
132	A	150	TYR	0	0.006	-0.034	21.082	-0.196	-0.196	0.000	0.000	0.000	0.000
133	A	151	THR	0	0.040	0.004	22.610	0.636	0.636	0.000	0.000	0.000	0.000
134	A	152	LYS	1	0.859	0.948	25.162	11.537	11.537	0.000	0.000	0.000	0.000
135	A	153	ASN	0	-0.006	-0.004	26.553	0.177	0.177	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.024	0.023	28.342	0.238	0.238	0.000	0.000	0.000	0.000
137	A	155	GLN	0	0.041	0.013	30.798	0.113	0.113	0.000	0.000	0.000	0.000
138	A	156	ASN	0	-0.009	-0.023	27.890	0.631	0.631	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.853	0.929	31.462	8.975	8.975	0.000	0.000	0.000	0.000
140	A	158	GLY	0	0.007	0.011	28.962	0.138	0.138	0.000	0.000	0.000	0.000
141	A	159	LYS	1	0.915	0.967	27.900	9.171	9.171	0.000	0.000	0.000	0.000
142	A	160	ILE	0	0.013	0.032	22.690	-0.233	-0.233	0.000	0.000	0.000	0.000
143	A	161	PRO	0	-0.016	-0.012	27.145	0.314	0.314	0.000	0.000	0.000	0.000
144	A	162	SER	0	0.011	0.007	29.106	-0.199	-0.199	0.000	0.000	0.000	0.000
145	A	163	TYR	0	-0.008	-0.014	23.835	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	164	PRO	0	0.043	0.028	28.017	0.197	0.197	0.000	0.000	0.000	0.000
147	A	165	GLU	-1	-0.833	-0.916	28.205	-10.508	-10.508	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.886	-0.944	28.385	-10.712	-10.712	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.863	0.928	25.122	11.192	11.192	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.017	-0.016	23.882	-0.821	-0.821	0.000	0.000	0.000	0.000
151	A	169	LYS	1	0.884	0.953	21.903	12.836	12.836	0.000	0.000	0.000	0.000
152	A	170	VAL	0	0.027	0.014	21.709	-0.768	-0.768	0.000	0.000	0.000	0.000
153	A	171	PHE	0	-0.041	-0.024	19.535	0.426	0.426	0.000	0.000	0.000	0.000
154	A	172	CYS	0	-0.071	-0.030	21.637	-0.476	-0.476	0.000	0.000	0.000	0.000
155	A	173	ASN	0	-0.021	-0.009	20.317	0.535	0.535	0.000	0.000	0.000	0.000
156	A	174	THR	0	0.020	-0.003	24.420	0.139	0.139	0.000	0.000	0.000	0.000
157	A	175	GLY	0	0.057	0.026	27.241	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.767	-0.861	22.826	-13.272	-13.272	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.053	0.012	25.946	0.214	0.214	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.006	0.021	23.257	0.225	0.225	0.000	0.000	0.000	0.000
161	A	180	THR	0	-0.022	-0.011	27.092	0.337	0.337	0.000	0.000	0.000	0.000
162	A	181	GLY	0	0.009	0.008	29.664	0.355	0.355	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.017	0.003	30.150	0.285	0.285	0.000	0.000	0.000	0.000
164	A	183	LEU	0	-0.021	-0.017	27.969	-0.429	-0.429	0.000	0.000	0.000	0.000
165	A	184	ILE	0	0.005	-0.003	27.883	0.031	0.031	0.000	0.000	0.000	0.000
166	A	185	VAL	0	0.002	0.008	21.431	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.039	0.025	24.639	0.235	0.235	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.053	0.010	22.443	-0.462	-0.462	0.000	0.000	0.000	0.000
169	A	188	PRO	0	0.031	0.017	21.508	-0.625	-0.625	0.000	0.000	0.000	0.000
170	A	189	HIS	0	-0.032	-0.002	19.973	-0.986	-0.986	0.000	0.000	0.000	0.000
171	A	190	LEU	0	0.001	0.006	17.593	-0.858	-0.858	0.000	0.000	0.000	0.000
172	A	191	ALA	0	0.001	0.024	16.837	-0.736	-0.736	0.000	0.000	0.000	0.000
173	A	192	TYR	0	-0.008	-0.021	16.000	0.495	0.495	0.000	0.000	0.000	0.000
174	A	193	GLN	0	0.006	-0.014	12.367	0.127	0.127	0.000	0.000	0.000	0.000
175	A	194	SER	0	0.025	-0.002	13.641	-1.009	-1.009	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.008	0.023	16.269	0.261	0.261	0.000	0.000	0.000	0.000
177	A	196	ALA	0	0.006	0.000	11.865	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	197	SER	0	-0.024	-0.020	10.839	-1.251	-1.251	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.038	0.013	13.024	0.216	0.216	0.000	0.000	0.000	0.000
180	A	199	ALA	0	0.025	0.016	16.598	0.015	0.015	0.000	0.000	0.000	0.000
181	A	200	ALA	0	-0.015	-0.004	15.759	0.461	0.461	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.001	-0.002	13.586	0.228	0.228	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.888	-0.940	15.720	-15.048	-15.048	0.000	0.000	0.000	0.000
184	A	203	PHE	0	-0.040	-0.011	19.160	0.579	0.579	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.025	-0.022	14.948	0.323	0.323	0.000	0.000	0.000	0.000
186	A	205	ILE	0	0.027	0.019	15.836	0.191	0.191	0.000	0.000	0.000	0.000
187	A	206	GLN	0	-0.010	0.000	19.367	0.533	0.533	0.000	0.000	0.000	0.000
188	A	207	LYS	1	0.846	0.920	21.889	12.267	12.267	0.000	0.000	0.000	0.000
189	A	208	ALA	0	0.021	0.005	19.517	0.395	0.395	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.777	-0.854	21.503	-13.867	-13.867	0.000	0.000	0.000	0.000
191	A	210	ALA	0	-0.030	-0.006	23.540	0.449	0.449	0.000	0.000	0.000	0.000
192	A	211	ALA	0	-0.002	-0.006	24.091	0.391	0.391	0.000	0.000	0.000	0.000
193	A	212	GLY	0	0.021	0.008	24.583	0.219	0.219	0.000	0.000	0.000	0.000
194	A	213	ALA	0	-0.029	-0.019	25.400	0.294	0.294	0.000	0.000	0.000	0.000
195	A	214	ALA	0	-0.036	-0.025	28.605	0.350	0.350	0.000	0.000	0.000	0.000
196	A	215	ALA	0	-0.013	-0.007	27.529	0.282	0.282	0.000	0.000	0.000	0.000
197	A	216	ALA	0	-0.020	-0.013	28.768	0.184	0.184	0.000	0.000	0.000	0.000
198	A	217	ALA	0	-0.081	-0.033	30.533	0.254	0.254	0.000	0.000	0.000	0.000
199	A	218	LEU	-1	-0.971	-0.961	33.257	-8.879	-8.879	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:SER)