FMO DATABASE

FMODB ID: 4YJLN

Calculation Name: 1WZ8-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: 1WZ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS5

Base Structure: X-ray

Registration Date: 2025-10-05

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3461112.397707
FMO2-HF: Nuclear repulsion	3362953.111598
FMO2-HF: Total energy	-98159.286109
FMO2-MP2: Total energy	-98453.418062

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-48.37	-40.938	1.551	-3.107	-5.877	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.957

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	SER	0	0.033	0.015	3.738	2.028	3.642	0.008	-0.586	-1.037	-0.001
4	A	5	LEU	0	-0.031	-0.009	2.425	3.325	4.927	0.705	-0.848	-1.459	-0.006
5	A	6	GLU	-1	-0.796	-0.911	2.917	-51.719	-50.158	0.056	-0.443	-1.174	-0.004
6	A	7	ALA	0	-0.038	-0.021	5.117	6.807	6.927	-0.001	-0.008	-0.111	0.000
13	A	14	PHE	0	-0.072	-0.049	2.355	-5.325	-3.768	0.778	-1.059	-1.276	-0.013
14	A	15	ALA	0	0.007	0.008	4.439	-4.189	-3.956	-0.001	-0.033	-0.199	0.000
15	A	16	TRP	0	-0.003	-0.006	3.354	-0.266	0.321	0.007	-0.100	-0.493	0.000
21	A	22	LEU	0	-0.016	0.000	3.787	-3.058	-2.900	-0.001	-0.030	-0.128	0.000
7	A	8	ARG	1	0.782	0.883	7.295	33.650	33.650	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.087	-0.051	6.961	4.539	4.539	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.038	0.026	8.874	-1.084	-1.084	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.016	0.003	10.816	1.892	1.892	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.065	-0.039	7.509	1.393	1.393	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.017	0.023	6.178	-0.713	-0.713	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.002	0.019	7.975	2.432	2.432	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.879	0.920	11.273	21.192	21.192	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.030	0.008	11.011	-2.271	-2.271	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.021	0.015	10.263	1.466	1.466	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.002	0.004	10.869	0.252	0.252	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.824	-0.909	7.565	-23.563	-23.563	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.016	-0.013	6.654	-6.208	-6.208	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.012	0.010	8.432	4.637	4.637	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.048	-0.024	9.732	-2.016	-2.016	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.827	0.884	12.183	19.661	19.661	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.008	-0.005	14.768	-0.350	-0.350	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.932	-0.973	17.918	-12.870	-12.870	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.958	0.959	21.250	10.742	10.742	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.011	-0.011	23.026	0.148	0.148	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.036	0.024	17.755	-0.408	-0.408	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.015	0.034	19.937	-0.263	-0.263	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.029	0.005	18.130	-0.576	-0.576	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.021	0.035	18.370	0.658	0.658	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.028	0.009	19.127	-0.837	-0.837	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.037	-0.015	16.030	-0.363	-0.363	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.042	0.028	13.233	-1.000	-1.000	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.038	-0.022	15.074	-0.759	-0.759	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.879	0.931	16.230	15.831	15.831	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.001	-0.009	12.644	-0.612	-0.612	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.022	-0.006	12.235	-1.447	-1.447	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.017	0.022	13.661	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.876	0.934	13.785	18.437	18.437	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.026	0.021	7.848	-0.471	-0.471	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.003	-0.005	9.683	-2.568	-2.568	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.914	0.940	11.611	18.626	18.626	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.774	-0.848	7.820	-29.046	-29.046	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.043	-0.028	6.237	-4.088	-4.088	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.946	-0.975	8.253	-20.524	-20.524	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.037	-0.002	8.883	1.435	1.435	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.078	-0.027	4.951	-2.729	-2.729	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.895	-0.944	7.407	-22.024	-22.024	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.028	-0.025	7.626	-3.356	-3.356	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.022	-0.009	7.430	1.564	1.564	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.774	0.878	10.027	20.845	20.845	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.025	0.019	12.283	1.612	1.612	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.003	0.001	9.296	-2.416	-2.416	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.032	-0.003	10.734	2.282	2.282	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.008	0.006	11.229	-2.275	-2.275	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.817	0.870	12.986	19.976	19.976	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.066	0.058	13.618	-1.363	-1.363	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.821	-0.903	14.703	-18.271	-18.271	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.009	-0.005	16.185	0.937	0.937	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.003	0.021	18.585	0.827	0.827	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.034	-0.028	19.532	1.105	1.105	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.015	0.008	16.721	-0.735	-0.735	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.025	-0.011	18.708	-0.511	-0.511	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.024	-0.017	20.946	0.493	0.493	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.031	0.039	22.559	0.572	0.572	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.010	0.001	22.525	-0.555	-0.555	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.012	-0.018	23.030	0.588	0.588	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.039	-0.010	24.895	0.196	0.196	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.010	0.014	26.044	0.270	0.270	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.015	-0.006	21.965	0.087	0.087	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.038	0.012	25.410	0.218	0.218	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.819	-0.908	28.715	-9.037	-9.037	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.810	-0.871	24.654	-12.806	-12.806	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.044	-0.020	26.942	0.050	0.050	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.909	0.952	29.446	9.168	9.168	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.035	0.002	31.900	0.299	0.299	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.020	-0.014	30.295	0.193	0.193	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.017	0.005	31.147	-0.137	-0.137	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.843	-0.918	28.939	-10.481	-10.481	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.034	-0.014	26.649	-0.518	-0.518	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.006	0.012	26.734	-0.466	-0.466	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.018	-0.002	28.162	-0.274	-0.274	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.719	0.822	22.220	13.085	13.085	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.026	-0.037	23.197	-0.647	-0.647	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.024	0.032	24.191	-0.332	-0.332	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.027	-0.004	22.971	-0.331	-0.331	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.805	-0.870	19.345	-15.901	-15.901	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.032	0.006	20.310	-0.606	-0.606	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.832	0.918	22.610	12.708	12.708	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.834	-0.915	18.207	-15.769	-15.769	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.056	-0.024	16.865	-0.991	-0.991	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.004	0.013	18.703	-0.358	-0.358	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.025	-0.032	20.551	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.009	0.009	16.335	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.019	-0.007	15.957	-0.463	-0.463	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.031	0.029	16.974	0.021	0.021	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.014	-0.010	19.049	1.010	1.010	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.042	0.033	10.485	-0.270	-0.270	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.012	-0.001	14.431	0.413	0.413	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.856	0.936	12.688	20.590	20.590	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.015	0.008	15.521	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.011	-0.002	13.980	-1.663	-1.663	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.015	-0.001	15.097	1.284	1.284	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.010	0.008	15.556	-1.349	-1.349	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.025	0.003	17.012	1.010	1.010	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.015	-0.009	18.695	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.764	-0.855	18.985	-15.490	-15.490	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.939	0.965	22.534	12.956	12.956	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.049	-0.031	24.101	0.665	0.665	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.040	0.026	23.252	-0.696	-0.696	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.030	-0.023	24.375	0.640	0.640	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.032	0.037	24.582	-0.494	-0.494	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.076	0.027	21.453	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.008	-0.001	20.422	-0.766	-0.766	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.047	-0.030	21.265	-0.390	-0.390	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.002	0.003	22.347	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.017	0.001	15.165	-0.282	-0.282	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.060	-0.032	19.037	-0.467	-0.467	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.036	-0.024	20.803	0.031	0.031	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.013	0.021	19.867	0.321	0.321	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.044	-0.013	17.948	-0.560	-0.560	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.771	-0.872	18.510	-15.855	-15.855	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.033	-0.021	19.857	0.804	0.804	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.034	0.030	20.130	-0.784	-0.784	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.008	-0.012	21.437	0.703	0.703	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.008	0.011	22.531	-0.462	-0.462	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.028	0.008	25.255	0.151	0.151	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.837	0.923	27.275	9.752	9.752	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.033	0.009	30.529	0.284	0.284	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.091	-0.038	25.494	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.922	0.966	28.369	10.711	10.711	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.023	0.011	25.958	-0.459	-0.459	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.047	-0.039	28.542	0.446	0.446	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.753	-0.872	29.104	-10.634	-10.634	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.017	-0.011	29.502	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.809	0.903	28.178	10.963	10.963	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.046	0.024	32.834	0.148	0.148	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.903	0.958	32.798	9.452	9.452	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.042	-0.022	30.574	0.103	0.103	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.063	0.039	34.678	0.061	0.061	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.032	-0.010	32.382	0.039	0.039	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.038	0.008	35.008	0.016	0.016	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.011	-0.023	31.880	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.021	0.006	30.658	0.046	0.046	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.832	-0.926	25.096	-12.241	-12.241	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.030	-0.012	25.007	-0.376	-0.376	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.037	0.004	26.905	0.164	0.164	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.010	-0.012	30.131	0.156	0.156	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.031	0.001	25.870	0.194	0.194	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.017	0.001	24.503	0.095	0.095	0.000	0.000	0.000	0.000
155	A	156	TRP	0	0.027	-0.005	29.047	0.408	0.408	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.079	-0.046	31.871	0.257	0.257	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.007	-0.013	31.107	0.284	0.284	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.012	0.026	27.364	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.001	0.004	31.805	0.137	0.137	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.039	0.031	34.892	0.337	0.337	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.010	-0.015	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.001	-0.001	39.313	0.015	0.015	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.981	0.993	37.394	7.969	7.969	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.053	0.034	35.503	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.922	0.952	36.445	7.602	7.602	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.033	-0.008	39.192	0.082	0.082	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.853	0.907	34.923	8.831	8.831	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.021	-0.002	32.305	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.020	-0.021	35.977	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.016	0.017	39.456	0.136	0.136	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.030	-0.008	34.428	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.820	-0.899	36.485	-8.174	-8.174	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.072	-0.025	33.717	-0.295	-0.295	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.022	-0.010	31.949	0.276	0.276	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.001	-0.019	31.843	-0.345	-0.345	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.050	0.009	29.379	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.828	-0.923	30.137	-8.917	-8.917	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.875	-0.911	33.022	-8.628	-8.628	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.025	-0.019	29.900	0.085	0.085	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.963	-0.976	30.000	-9.734	-9.734	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.901	0.946	31.400	8.702	8.702	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.080	-0.050	34.269	0.360	0.360	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.035	0.028	31.962	0.115	0.115	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.064	-0.025	28.551	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.016	-0.020	25.759	-0.510	-0.510	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.007	0.010	25.028	0.379	0.379	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.010	-0.013	24.613	0.255	0.255	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.030	0.033	26.662	-0.368	-0.368	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.053	-0.015	25.244	0.399	0.399	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.815	-0.934	28.554	-9.809	-9.809	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.831	-0.928	27.014	-11.396	-11.396	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.949	-0.973	25.281	-12.989	-12.989	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.771	0.871	24.285	11.423	11.423	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.008	0.017	21.092	-0.388	-0.388	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.023	-0.043	13.408	0.276	0.276	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.809	-0.886	18.830	-13.181	-13.181	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.846	0.909	20.669	12.098	12.098	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.027	0.009	18.046	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.024	0.012	14.161	-0.735	-0.735	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.825	-0.897	17.102	-13.121	-13.121	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.014	-0.014	19.555	0.142	0.142	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.030	0.013	14.306	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.855	-0.929	15.988	-17.546	-17.546	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.929	0.955	17.054	12.954	12.954	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.021	-0.006	17.430	0.390	0.390	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.017	-0.004	14.293	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.028	-0.015	16.112	0.567	0.567	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.030	0.040	19.324	0.765	0.765	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.006	-0.013	19.924	-0.713	-0.713	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.922	0.949	13.249	22.316	22.316	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.913	-0.951	19.119	-13.318	-13.318	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.047	0.020	21.721	0.134	0.134	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.023	0.006	18.988	0.339	0.339	0.000	0.000	0.000	0.000
214	A	215	HIS	0	0.048	0.035	19.139	-0.321	-0.321	0.000	0.000	0.000	0.000
215	A	216	HIS	0	-0.018	-0.018	20.754	0.024	0.024	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.024	-0.021	24.398	0.582	0.582	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.790	0.892	17.041	18.080	18.080	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.009	0.007	22.732	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.000	0.000	24.089	0.365	0.365	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.001	0.001	25.764	0.388	0.388	0.000	0.000	0.000	0.000
221	A	222	ASN	0	0.025	-0.004	21.842	0.774	0.774	0.000	0.000	0.000	0.000
222	A	223	HIS	0	0.022	0.014	25.932	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.028	0.007	28.725	0.455	0.455	0.000	0.000	0.000	0.000
224	A	225	TYR	0	0.043	0.012	25.420	0.370	0.370	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.785	0.868	22.604	13.140	13.140	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.027	-0.012	28.695	0.276	0.276	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.053	-0.026	31.393	0.403	0.403	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.001	0.010	26.239	-0.075	-0.075	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.026	0.008	30.239	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.039	0.019	33.273	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.011	0.012	24.971	0.083	0.083	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.757	-0.866	27.751	-11.289	-11.289	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.003	0.007	30.646	0.105	0.105	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.053	-0.048	31.410	0.082	0.082	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.005	0.013	26.553	0.091	0.091	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.009	0.002	30.697	0.041	0.041	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.027	-0.019	33.286	0.205	0.205	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.859	-0.932	29.610	-10.665	-10.665	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.001	-0.022	26.457	0.055	0.055	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.004	0.003	32.622	0.122	0.122	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.042	0.031	35.959	0.218	0.218	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.022	-0.037	29.550	0.052	0.052	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.084	-0.036	34.965	0.107	0.107	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.021	0.016	38.291	0.246	0.246	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.975	0.961	39.612	6.687	6.687	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.904	-0.932	40.085	-7.667	-7.667	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.021	0.029	33.167	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.995	-0.992	36.934	-7.709	-7.709	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.739	-0.863	39.068	-7.452	-7.452	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.053	0.032	37.606	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.056	-0.042	32.043	-0.174	-0.174	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.847	0.934	35.896	7.309	7.309	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.040	0.028	39.009	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.044	-0.016	32.417	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.814	0.896	32.726	9.321	9.321	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.865	-0.926	36.294	-7.528	-7.528	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.810	0.914	34.213	9.159	9.159	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.802	0.889	39.194	7.526	7.526	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.007	-0.012	40.941	-0.181	-0.181	0.000	0.000	0.000	0.000
260	A	261	PRO	0	-0.027	-0.005	40.160	0.077	0.077	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.968	-0.981	42.712	-6.456	-6.456	0.000	0.000	0.000	0.000
262	A	263	PHE	0	-0.081	-0.050	39.214	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	264	PRO	-1	-0.929	-0.950	44.558	-6.568	-6.568	0.000	0.000	0.000	0.000

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