FMO DATABASE

FMODB ID: 1VVVZ

Calculation Name: 3KV0-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KV0

Chain ID: A

ChEMBL ID:

UniProt ID: Q01494

Base Structure: X-ray

Registration Date: 2025-10-06

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2211443.110944
FMO2-HF: Nuclear repulsion	2134928.303559
FMO2-HF: Total energy	-76514.807385
FMO2-MP2: Total energy	-76738.888476

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:14:THR)

Summations of interaction energy for fragment #1(A:14:THR)

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.
-230.688	-225.625	42.436	-24.455	-23.046	-0.199

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.746 / q_NPA : 0.829

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	16	LEU	0	0.008	0.024	2.839	6.413	9.254	0.335	-1.325	-1.851	0.002
4	A	17	GLU	-1	-0.807	-0.875	1.847	-102.430	-102.353	17.584	-9.122	-8.539	-0.054
5	A	18	THR	0	-0.095	-0.054	4.068	6.649	7.081	0.010	-0.118	-0.324	0.000
158	A	172	LEU	0	-0.048	-0.020	3.780	-3.511	-3.246	0.001	-0.088	-0.178	0.000
159	A	173	GLY	0	0.027	-0.005	2.374	-26.236	-23.609	3.901	-3.131	-3.397	-0.036
160	A	174	ASP	-1	-0.921	-0.952	3.658	-34.496	-34.424	0.010	-0.051	-0.032	-0.001
161	A	175	ASP	-1	-0.890	-0.936	4.776	-29.343	-29.364	-0.001	-0.010	0.032	0.000
162	A	176	GLU	-1	-0.948	-0.983	4.995	-26.865	-26.770	-0.001	-0.005	-0.089	0.000
164	A	178	LYS	1	0.937	0.949	2.365	60.306	61.136	1.122	-0.410	-1.542	0.001
165	A	179	VAL	0	-0.027	-0.005	2.994	-3.851	-3.034	0.191	-0.225	-0.784	-0.001
166	A	180	GLN	0	-0.027	-0.026	4.173	3.299	3.302	0.000	-0.011	0.008	0.000
168	A	182	GLU	-1	-0.792	-0.870	1.666	-102.169	-105.144	19.284	-9.959	-6.350	-0.110
6	A	19	PHE	0	-0.053	-0.029	6.673	5.074	5.074	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.960	0.982	8.925	21.852	21.852	0.000	0.000	0.000	0.000
8	A	21	LYS	1	0.889	0.963	11.754	19.910	19.910	0.000	0.000	0.000	0.000
9	A	22	SER	0	0.079	0.050	8.528	-0.425	-0.425	0.000	0.000	0.000	0.000
10	A	23	PHE	0	0.014	-0.021	10.242	2.076	2.076	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.016	-0.010	9.811	1.547	1.547	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.899	-0.941	10.973	-22.970	-22.970	0.000	0.000	0.000	0.000
13	A	26	VAL	0	-0.040	-0.022	14.030	0.882	0.882	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.024	-0.006	17.015	0.417	0.417	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.008	-0.016	19.385	0.336	0.336	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.813	-0.906	22.652	-10.412	-10.412	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.012	-0.025	25.859	0.265	0.265	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.944	-0.968	27.439	-9.329	-9.329	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.821	0.924	29.801	9.871	9.871	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.007	0.008	30.510	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	34	ASN	0	-0.060	-0.043	25.084	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.033	0.039	25.767	-0.263	-0.263	0.000	0.000	0.000	0.000
23	A	36	ILE	0	-0.001	-0.001	21.118	-0.339	-0.339	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.021	-0.027	21.392	0.665	0.665	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.011	-0.044	21.686	-0.602	-0.602	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.013	0.010	21.908	-0.299	-0.299	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.784	-0.885	17.069	-15.088	-15.088	0.000	0.000	0.000	0.000
28	A	41	PHE	0	0.034	0.015	17.039	-0.882	-0.882	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.029	-0.019	18.164	-0.483	-0.483	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.908	-0.953	15.663	-18.285	-18.285	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.007	0.024	13.558	-1.303	-1.303	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.007	-0.012	13.921	-0.953	-0.953	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.856	-0.919	16.153	-15.813	-15.813	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.011	-0.005	11.130	-0.779	-0.779	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.003	0.018	11.632	-1.478	-1.478	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.065	-0.056	12.849	0.038	0.038	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.006	-0.012	10.993	-0.263	-0.263	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.037	0.024	7.279	-0.725	-0.725	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.010	-0.017	11.501	0.489	0.489	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.813	-0.870	13.770	-17.554	-17.554	0.000	0.000	0.000	0.000
41	A	54	VAL	0	0.005	0.015	8.607	0.786	0.786	0.000	0.000	0.000	0.000
42	A	55	LEU	0	-0.064	-0.022	11.865	0.470	0.470	0.000	0.000	0.000	0.000
43	A	56	GLY	0	0.042	-0.005	14.230	0.661	0.661	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.093	-0.034	16.904	1.242	1.242	0.000	0.000	0.000	0.000
45	A	58	ILE	0	0.048	0.008	18.252	0.477	0.477	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.012	0.025	20.679	0.526	0.526	0.000	0.000	0.000	0.000
47	A	60	PHE	0	0.027	-0.008	18.106	0.473	0.473	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.021	0.000	20.215	0.052	0.052	0.000	0.000	0.000	0.000
49	A	62	PRO	0	-0.014	-0.003	21.849	0.137	0.137	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.003	0.006	19.978	0.260	0.260	0.000	0.000	0.000	0.000
51	A	64	LYS	1	0.910	0.936	17.479	16.939	16.939	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.033	-0.028	20.148	0.102	0.102	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.910	-0.957	23.734	-11.438	-11.438	0.000	0.000	0.000	0.000
54	A	67	MET	0	-0.042	-0.001	18.015	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.040	0.014	19.220	0.129	0.129	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.005	0.008	22.588	0.332	0.332	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.083	-0.059	24.883	0.837	0.837	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.027	0.015	20.264	0.296	0.296	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.848	-0.916	23.697	-11.477	-11.477	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.876	0.944	26.426	10.384	10.384	0.000	0.000	0.000	0.000
61	A	74	ILE	0	-0.006	0.002	24.662	0.357	0.357	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.858	0.908	21.122	13.934	13.934	0.000	0.000	0.000	0.000
63	A	76	LYS	1	0.985	0.987	26.880	9.553	9.553	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.887	0.949	30.518	9.149	9.149	0.000	0.000	0.000	0.000
65	A	78	MET	0	-0.002	-0.008	25.175	0.100	0.100	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.027	-0.024	27.860	0.141	0.141	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.035	-0.008	31.037	0.247	0.247	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.005	0.009	33.435	0.318	0.318	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.035	0.035	31.079	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.013	-0.019	31.545	-0.180	-0.180	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.900	-0.941	33.768	-8.284	-8.284	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.021	-0.028	30.087	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.005	0.015	28.001	-0.602	-0.602	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.037	-0.017	26.181	-0.461	-0.461	0.000	0.000	0.000	0.000
75	A	88	ILE	0	0.043	0.015	23.721	0.390	0.390	0.000	0.000	0.000	0.000
76	A	89	GLN	0	0.028	0.003	26.628	0.109	0.109	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.799	-0.881	29.942	-9.036	-9.036	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.029	0.003	27.775	0.274	0.274	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.017	-0.005	30.058	0.254	0.254	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.790	0.860	32.271	9.412	9.412	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.036	-0.031	34.765	0.533	0.533	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.745	-0.840	33.985	-8.992	-8.992	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.028	-0.017	35.572	0.188	0.188	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.857	0.944	38.355	8.048	8.048	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.045	-0.024	39.247	0.029	0.029	0.000	0.000	0.000	0.000
86	A	100	SER	0	-0.057	-0.039	36.322	0.166	0.166	0.000	0.000	0.000	0.000
87	A	101	HIS	1	0.921	0.966	35.862	8.326	8.326	0.000	0.000	0.000	0.000
88	A	102	THR	0	-0.014	0.002	33.064	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.005	-0.004	30.074	-0.287	-0.287	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.002	-0.006	29.611	-0.390	-0.390	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.930	-0.970	30.835	-9.080	-9.080	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.016	-0.014	28.756	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	107	LEU	0	0.029	0.010	24.992	-0.459	-0.459	0.000	0.000	0.000	0.000
94	A	108	LEU	0	-0.003	0.002	26.361	-0.319	-0.319	0.000	0.000	0.000	0.000
95	A	109	TRP	0	-0.024	-0.022	27.286	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.017	0.017	20.438	-0.372	-0.372	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.018	0.008	22.197	-0.622	-0.622	0.000	0.000	0.000	0.000
98	A	112	ARG	1	0.940	0.984	22.705	9.868	9.868	0.000	0.000	0.000	0.000
99	A	113	GLY	0	0.014	0.010	21.941	-0.226	-0.226	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.007	0.001	16.941	-0.749	-0.749	0.000	0.000	0.000	0.000
101	A	115	GLU	-1	-0.800	-0.886	18.301	-12.691	-12.691	0.000	0.000	0.000	0.000
102	A	116	PHE	0	-0.065	-0.031	20.054	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	117	THR	0	0.023	-0.002	14.456	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	118	CYS	0	0.039	0.029	15.531	-1.045	-1.045	0.000	0.000	0.000	0.000
105	A	119	ILE	0	0.000	0.010	16.448	-0.431	-0.431	0.000	0.000	0.000	0.000
106	A	120	ALA	0	-0.024	-0.003	17.308	0.050	0.050	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.020	0.004	11.187	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	122	SER	0	0.029	0.002	14.236	-0.649	-0.649	0.000	0.000	0.000	0.000
109	A	123	LYS	1	0.810	0.902	15.813	13.387	13.387	0.000	0.000	0.000	0.000
110	A	124	ASN	0	-0.023	0.011	14.796	-0.641	-0.641	0.000	0.000	0.000	0.000
111	A	125	ILE	0	0.053	0.028	10.993	0.487	0.487	0.000	0.000	0.000	0.000
112	A	126	GLY	0	-0.022	0.008	14.332	0.067	0.067	0.000	0.000	0.000	0.000
113	A	127	SER	0	-0.071	-0.049	17.569	1.164	1.164	0.000	0.000	0.000	0.000
114	A	128	THR	0	0.028	0.002	17.976	-0.724	-0.724	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.798	-0.847	20.060	-13.089	-13.089	0.000	0.000	0.000	0.000
116	A	130	GLU	-1	-0.703	-0.853	18.621	-16.847	-16.847	0.000	0.000	0.000	0.000
117	A	131	LEU	0	0.027	0.012	13.677	0.382	0.382	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.028	0.013	18.016	0.181	0.181	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.880	-0.930	21.342	-11.740	-11.740	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.023	-0.029	18.482	0.107	0.107	0.000	0.000	0.000	0.000
121	A	135	PHE	0	0.025	0.007	15.408	0.320	0.320	0.000	0.000	0.000	0.000
122	A	136	ARG	1	0.867	0.891	20.651	12.249	12.249	0.000	0.000	0.000	0.000
123	A	137	GLY	0	-0.064	-0.043	23.665	0.546	0.546	0.000	0.000	0.000	0.000
124	A	138	SER	0	0.001	-0.011	20.500	0.630	0.630	0.000	0.000	0.000	0.000
125	A	139	TYR	0	0.020	-0.011	23.032	0.572	0.572	0.000	0.000	0.000	0.000
126	A	140	ARG	1	0.872	0.929	25.163	11.166	11.166	0.000	0.000	0.000	0.000
127	A	141	VAL	0	0.008	0.006	25.514	0.419	0.419	0.000	0.000	0.000	0.000
128	A	142	THR	0	0.009	0.020	23.241	0.047	0.047	0.000	0.000	0.000	0.000
129	A	143	LEU	0	0.012	0.002	23.881	0.325	0.325	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.928	0.977	27.731	10.000	10.000	0.000	0.000	0.000	0.000
131	A	145	PRO	0	-0.051	-0.042	30.151	0.333	0.333	0.000	0.000	0.000	0.000
132	A	146	HIS	0	0.013	0.015	30.158	0.467	0.467	0.000	0.000	0.000	0.000
133	A	147	HIS	0	0.067	0.063	26.694	0.232	0.232	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.048	0.014	32.307	0.181	0.181	0.000	0.000	0.000	0.000
135	A	149	PHE	0	0.001	-0.027	34.137	-0.258	-0.258	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.028	0.021	35.333	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	151	VAL	0	0.023	0.016	29.381	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	152	LYS	1	0.907	0.968	29.876	8.680	8.680	0.000	0.000	0.000	0.000
139	A	153	PRO	0	-0.018	-0.013	29.899	-0.296	-0.296	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.032	0.033	26.830	-0.213	-0.213	0.000	0.000	0.000	0.000
141	A	155	PHE	0	0.069	0.026	23.379	-0.399	-0.399	0.000	0.000	0.000	0.000
142	A	156	SER	0	-0.048	-0.018	25.184	-0.449	-0.449	0.000	0.000	0.000	0.000
143	A	157	ALA	0	0.005	0.010	26.630	-0.186	-0.186	0.000	0.000	0.000	0.000
144	A	158	ALA	0	0.012	0.009	22.305	-0.259	-0.259	0.000	0.000	0.000	0.000
145	A	159	MET	0	-0.023	-0.008	21.396	-0.521	-0.521	0.000	0.000	0.000	0.000
146	A	160	SER	0	-0.054	-0.045	22.277	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	161	ALA	0	-0.028	0.006	22.629	0.160	0.160	0.000	0.000	0.000	0.000
148	A	162	CYS	0	-0.088	-0.014	18.495	-0.703	-0.703	0.000	0.000	0.000	0.000
149	A	163	PRO	0	-0.001	0.021	14.952	0.550	0.550	0.000	0.000	0.000	0.000
150	A	164	TYR	0	0.021	0.009	17.496	0.247	0.247	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.800	0.865	14.535	16.650	16.650	0.000	0.000	0.000	0.000
152	A	166	LYS	1	0.913	0.957	13.041	15.988	15.988	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.825	-0.920	12.551	-19.532	-19.532	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.060	-0.033	9.993	-1.479	-1.479	0.000	0.000	0.000	0.000
155	A	169	TYR	0	-0.004	-0.045	8.240	-2.080	-2.080	0.000	0.000	0.000	0.000
156	A	170	ALA	0	0.063	0.043	7.164	-3.908	-3.908	0.000	0.000	0.000	0.000
157	A	171	LYS	1	0.864	0.940	6.928	20.215	20.215	0.000	0.000	0.000	0.000
163	A	177	GLN	0	-0.057	-0.028	7.473	1.251	1.251	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.934	-0.962	7.075	-23.709	-23.709	0.000	0.000	0.000	0.000
169	A	183	LEU	0	-0.007	-0.011	5.998	3.246	3.246	0.000	0.000	0.000	0.000
170	A	184	ARG	1	0.886	0.933	7.599	24.252	24.252	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.924	-0.951	8.599	-25.406	-25.406	0.000	0.000	0.000	0.000
172	A	186	TYR	0	0.013	-0.001	7.601	2.102	2.102	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.030	-0.029	9.702	2.004	2.004	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.013	0.015	12.643	1.691	1.691	0.000	0.000	0.000	0.000
175	A	189	ALA	0	-0.013	0.005	12.817	1.354	1.354	0.000	0.000	0.000	0.000
176	A	190	LEU	0	-0.030	-0.013	13.633	1.114	1.114	0.000	0.000	0.000	0.000
177	A	191	ASP	-1	-0.850	-0.939	15.404	-13.227	-13.227	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.948	0.985	17.913	15.199	15.199	0.000	0.000	0.000	0.000
179	A	193	ILE	0	0.000	-0.004	16.491	0.945	0.945	0.000	0.000	0.000	0.000
180	A	194	VAL	0	0.010	0.001	19.102	0.752	0.752	0.000	0.000	0.000	0.000
181	A	195	ASN	0	-0.051	-0.037	21.383	1.155	1.155	0.000	0.000	0.000	0.000
182	A	196	ILE	0	-0.104	-0.043	22.024	0.666	0.666	0.000	0.000	0.000	0.000
183	A	197	LEU	0	0.016	0.005	22.268	0.568	0.568	0.000	0.000	0.000	0.000
184	A	198	LYS	1	0.840	0.913	24.880	11.807	11.807	0.000	0.000	0.000	0.000
185	A	199	ARG	1	0.991	1.005	25.653	11.418	11.418	0.000	0.000	0.000	0.000
186	A	200	PHE	0	-0.008	0.009	28.746	0.334	0.334	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.022	0.024	27.476	0.368	0.368	0.000	0.000	0.000	0.000
188	A	202	GLU	-1	-0.949	-0.982	30.095	-9.666	-9.666	0.000	0.000	0.000	0.000
189	A	203	SER	0	-0.070	-0.044	33.310	0.478	0.478	0.000	0.000	0.000	0.000
190	A	204	LYS	1	0.936	0.934	35.364	7.488	7.488	0.000	0.000	0.000	0.000
191	A	205	GLU	-1	-0.837	-0.886	34.584	-8.618	-8.618	0.000	0.000	0.000	0.000
192	A	206	ALA	0	0.018	0.018	32.691	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	LYS	1	0.818	0.909	34.722	8.359	8.359	0.000	0.000	0.000	0.000
194	A	208	TRP	-1	-0.897	-0.945	33.529	-7.725	-7.725	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR)