FMO DATABASE

FMODB ID: G79R1

Calculation Name: 1VQO-C-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: PPU | 1MA | PSU | OMG | UR3 | OMU | CD | MG | SR | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VQO

Chain ID: C

ChEMBL ID:

UniProt ID: P60617

Base Structure: X-ray

Registration Date: 2025-10-11

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2555062.576118
FMO2-HF: Nuclear repulsion	2463376.661028
FMO2-HF: Total energy	-91685.915089
FMO2-MP2: Total energy	-91957.956668

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:1:MET)

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

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.
-472.203	-464.896	18.193	-13.263	-12.236	-0.143

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.864

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	3	ALA	0	0.015	0.002	3.451	-1.161	1.524	0.058	-1.256	-1.487	-0.005
17	C	17	ASP	-1	-0.939	-0.975	4.202	-53.192	-52.944	-0.001	-0.057	-0.189	0.000
18	C	18	LEU	0	-0.014	0.000	2.237	3.852	5.994	2.074	-1.427	-2.789	0.001
19	C	19	PRO	0	0.016	0.007	2.062	-32.865	-30.475	3.580	-3.328	-2.643	-0.050
20	C	20	ASP	-1	-0.850	-0.942	4.814	-48.525	-48.413	-0.001	-0.003	-0.108	0.000
23	C	23	GLU	-1	-0.852	-0.916	1.757	-116.311	-116.723	12.485	-7.190	-4.884	-0.089
119	C	119	ALA	0	0.014	0.009	4.739	0.058	0.115	-0.001	-0.002	-0.053	0.000
120	C	120	ASP	-1	-0.921	-0.939	5.199	-25.316	-25.231	-0.001	0.000	-0.083	0.000
4	C	4	THR	0	-0.017	-0.025	5.902	1.072	1.072	0.000	0.000	0.000	0.000
5	C	5	ILE	0	-0.026	0.010	9.418	0.273	0.273	0.000	0.000	0.000	0.000
6	C	6	TYR	0	-0.002	0.003	11.679	0.509	0.509	0.000	0.000	0.000	0.000
7	C	7	ASP	-1	-0.718	-0.853	15.587	-14.235	-14.235	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.017	-0.018	19.213	-0.004	-0.004	0.000	0.000	0.000	0.000
9	C	9	ASP	-1	-0.999	-1.000	22.063	-11.528	-11.528	0.000	0.000	0.000	0.000
10	C	10	GLY	0	-0.033	-0.023	19.155	0.236	0.236	0.000	0.000	0.000	0.000
11	C	11	ASN	0	-0.105	-0.050	18.377	-0.205	-0.205	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.042	-0.024	13.639	-0.325	-0.325	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.976	-0.988	14.821	-15.653	-15.653	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.001	0.001	13.230	-0.461	-0.461	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.924	-0.977	7.702	-33.526	-33.526	0.000	0.000	0.000	0.000
16	C	16	VAL	0	0.006	0.015	8.079	1.338	1.338	0.000	0.000	0.000	0.000
21	C	21	VAL	0	-0.060	-0.016	5.782	2.882	2.882	0.000	0.000	0.000	0.000
22	C	22	PHE	0	0.034	0.009	5.148	5.446	5.446	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.117	-0.064	6.470	5.435	5.435	0.000	0.000	0.000	0.000
25	C	25	PRO	0	-0.042	-0.021	9.772	0.734	0.734	0.000	0.000	0.000	0.000
26	C	26	VAL	0	0.092	0.059	10.227	1.364	1.364	0.000	0.000	0.000	0.000
27	C	27	ARG	1	0.832	0.909	12.842	16.938	16.938	0.000	0.000	0.000	0.000
28	C	28	SER	0	0.090	0.031	16.583	0.429	0.429	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.872	-0.921	18.819	-13.670	-13.670	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.023	-0.019	19.322	0.606	0.606	0.000	0.000	0.000	0.000
31	C	31	ILE	0	0.057	0.043	15.260	0.648	0.648	0.000	0.000	0.000	0.000
32	C	32	GLY	0	0.046	0.017	19.894	0.521	0.521	0.000	0.000	0.000	0.000
33	C	33	LYS	1	0.718	0.836	23.118	12.281	12.281	0.000	0.000	0.000	0.000
34	C	34	ALA	0	0.044	0.011	22.025	0.518	0.518	0.000	0.000	0.000	0.000
35	C	35	VAL	0	0.018	0.028	22.071	0.481	0.481	0.000	0.000	0.000	0.000
36	C	36	ARG	1	0.922	0.961	24.805	11.687	11.687	0.000	0.000	0.000	0.000
37	C	37	ALA	0	0.011	0.003	27.467	0.466	0.466	0.000	0.000	0.000	0.000
38	C	38	ALA	0	0.046	0.030	26.516	0.425	0.425	0.000	0.000	0.000	0.000
39	C	39	GLN	0	-0.070	-0.043	27.285	0.673	0.673	0.000	0.000	0.000	0.000
40	C	40	ALA	0	-0.053	-0.010	30.346	0.411	0.411	0.000	0.000	0.000	0.000
41	C	41	ASN	0	0.062	0.016	30.732	0.624	0.624	0.000	0.000	0.000	0.000
42	C	42	ARG	1	0.826	0.903	28.289	10.855	10.855	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.757	0.872	33.341	9.482	9.482	0.000	0.000	0.000	0.000
44	C	44	GLN	0	0.018	0.014	37.593	0.181	0.181	0.000	0.000	0.000	0.000
45	C	45	ASP	-1	-0.828	-0.911	41.183	-7.492	-7.492	0.000	0.000	0.000	0.000
46	C	46	TYR	0	-0.065	-0.048	42.505	0.071	0.071	0.000	0.000	0.000	0.000
47	C	47	GLY	0	0.037	0.012	46.692	-0.054	-0.054	0.000	0.000	0.000	0.000
48	C	48	SER	0	-0.075	-0.031	49.830	0.036	0.036	0.000	0.000	0.000	0.000
49	C	49	ASP	-1	-0.769	-0.865	53.215	-5.491	-5.491	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.880	-0.939	55.137	-5.808	-5.808	0.000	0.000	0.000	0.000
51	C	51	TYR	0	-0.001	-0.007	57.350	0.130	0.130	0.000	0.000	0.000	0.000
52	C	52	ALA	0	-0.033	-0.016	58.274	0.115	0.115	0.000	0.000	0.000	0.000
53	C	53	GLY	0	-0.019	-0.015	60.231	-0.013	-0.013	0.000	0.000	0.000	0.000
54	C	54	LEU	0	-0.004	-0.019	61.452	0.105	0.105	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.826	0.911	60.428	5.333	5.333	0.000	0.000	0.000	0.000
56	C	56	THR	0	-0.017	-0.022	66.775	0.065	0.065	0.000	0.000	0.000	0.000
57	C	57	PRO	0	0.066	0.041	69.970	-0.041	-0.041	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.038	-0.001	70.964	0.043	0.043	0.000	0.000	0.000	0.000
59	C	59	GLU	-1	-0.825	-0.906	72.470	-4.273	-4.273	0.000	0.000	0.000	0.000
60	C	60	SER	0	-0.063	-0.038	73.470	0.026	0.026	0.000	0.000	0.000	0.000
61	C	61	PHE	0	0.000	-0.016	75.261	0.030	0.030	0.000	0.000	0.000	0.000
62	C	62	GLY	0	0.022	0.034	77.367	0.047	0.047	0.000	0.000	0.000	0.000
63	C	63	SER	0	0.004	-0.028	78.662	0.003	0.003	0.000	0.000	0.000	0.000
64	C	64	GLY	0	0.019	0.019	80.963	0.024	0.024	0.000	0.000	0.000	0.000
65	C	65	ARG	1	0.935	0.967	80.006	3.966	3.966	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.024	0.017	81.813	-0.017	-0.017	0.000	0.000	0.000	0.000
67	C	67	GLN	0	-0.004	0.001	76.660	-0.048	-0.048	0.000	0.000	0.000	0.000
68	C	68	ALA	0	0.067	0.035	72.798	0.000	0.000	0.000	0.000	0.000	0.000
69	C	69	HIS	0	0.026	0.039	73.609	0.045	0.045	0.000	0.000	0.000	0.000
70	C	70	VAL	0	-0.022	-0.016	69.466	-0.061	-0.061	0.000	0.000	0.000	0.000
71	C	71	PRO	0	-0.002	-0.009	69.676	0.060	0.060	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.854	0.912	71.526	4.191	4.191	0.000	0.000	0.000	0.000
73	C	73	LEU	0	0.061	0.032	73.517	0.014	0.014	0.000	0.000	0.000	0.000
74	C	74	ASP	-1	-0.856	-0.920	74.942	-4.239	-4.239	0.000	0.000	0.000	0.000
75	C	75	GLY	0	-0.011	-0.001	76.982	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.893	0.938	70.561	4.403	4.403	0.000	0.000	0.000	0.000
77	C	77	ALA	0	0.017	0.012	69.734	-0.012	-0.012	0.000	0.000	0.000	0.000
78	C	78	ARG	1	0.918	0.939	67.766	4.596	4.596	0.000	0.000	0.000	0.000
79	C	79	ARG	1	0.901	0.960	65.447	4.683	4.683	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.013	-0.007	64.074	-0.091	-0.091	0.000	0.000	0.000	0.000
81	C	81	PRO	0	0.028	0.002	59.636	0.019	0.019	0.000	0.000	0.000	0.000
82	C	82	GLN	0	0.054	0.037	61.309	-0.102	-0.102	0.000	0.000	0.000	0.000
83	C	83	ALA	0	-0.034	-0.004	63.536	0.067	0.067	0.000	0.000	0.000	0.000
84	C	84	VAL	0	0.055	0.019	63.646	-0.075	-0.075	0.000	0.000	0.000	0.000
85	C	85	LYS	1	0.869	0.919	63.143	5.038	5.038	0.000	0.000	0.000	0.000
86	C	86	GLY	0	0.002	0.022	63.706	0.043	0.043	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.906	0.952	57.706	5.375	5.375	0.000	0.000	0.000	0.000
88	C	88	SER	0	0.025	0.010	54.052	0.013	0.013	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.006	-0.013	56.302	0.018	0.018	0.000	0.000	0.000	0.000
90	C	90	HIS	0	0.025	0.005	52.081	-0.005	-0.005	0.000	0.000	0.000	0.000
91	C	91	PRO	0	-0.022	0.009	51.712	-0.080	-0.080	0.000	0.000	0.000	0.000
92	C	92	PRO	0	-0.009	-0.011	46.908	-0.042	-0.042	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.942	0.978	47.693	6.328	6.328	0.000	0.000	0.000	0.000
94	C	94	THR	0	0.049	0.023	47.074	-0.191	-0.191	0.000	0.000	0.000	0.000
95	C	95	GLU	-1	-0.826	-0.929	46.834	-6.487	-6.487	0.000	0.000	0.000	0.000
96	C	96	LYS	1	0.825	0.933	41.179	7.551	7.551	0.000	0.000	0.000	0.000
97	C	97	ASP	-1	-0.741	-0.851	39.621	-8.272	-8.272	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.729	0.852	38.603	7.468	7.468	0.000	0.000	0.000	0.000
99	C	99	SER	0	-0.032	-0.015	35.595	-0.236	-0.236	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.078	-0.056	31.516	0.093	0.093	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.852	-0.915	31.829	-9.798	-9.798	0.000	0.000	0.000	0.000
102	C	102	LEU	0	-0.066	-0.043	24.488	-0.127	-0.127	0.000	0.000	0.000	0.000
103	C	103	ASN	0	0.004	0.009	26.695	0.131	0.131	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.784	-0.880	24.457	-12.613	-12.613	0.000	0.000	0.000	0.000
105	C	105	LYS	1	0.973	0.980	21.750	12.405	12.405	0.000	0.000	0.000	0.000
106	C	106	GLU	-1	-0.843	-0.898	20.866	-12.940	-12.940	0.000	0.000	0.000	0.000
107	C	107	ARG	1	0.882	0.911	21.426	12.580	12.580	0.000	0.000	0.000	0.000
108	C	108	GLN	0	0.024	0.009	18.563	-0.553	-0.553	0.000	0.000	0.000	0.000
109	C	109	LEU	0	-0.007	0.008	15.691	-0.841	-0.841	0.000	0.000	0.000	0.000
110	C	110	ALA	0	-0.016	-0.016	16.418	-0.903	-0.903	0.000	0.000	0.000	0.000
111	C	111	VAL	0	0.006	0.006	15.724	-0.299	-0.299	0.000	0.000	0.000	0.000
112	C	112	ARG	1	0.868	0.902	12.749	19.587	19.587	0.000	0.000	0.000	0.000
113	C	113	SER	0	-0.025	-0.025	12.009	-1.381	-1.381	0.000	0.000	0.000	0.000
114	C	114	ALA	0	-0.038	-0.028	12.421	-0.392	-0.392	0.000	0.000	0.000	0.000
115	C	115	LEU	0	0.035	0.024	10.601	0.378	0.378	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.020	0.019	7.959	-1.089	-1.089	0.000	0.000	0.000	0.000
117	C	117	ALA	0	-0.052	-0.035	8.024	-0.583	-0.583	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.058	-0.035	10.353	1.656	1.656	0.000	0.000	0.000	0.000
121	C	121	ALA	0	0.080	0.020	6.983	2.004	2.004	0.000	0.000	0.000	0.000
122	C	122	ASP	-1	-0.913	-0.946	9.015	-18.343	-18.343	0.000	0.000	0.000	0.000
123	C	123	LEU	0	-0.036	-0.032	10.439	1.534	1.534	0.000	0.000	0.000	0.000
124	C	124	VAL	0	-0.029	-0.005	11.039	1.374	1.374	0.000	0.000	0.000	0.000
125	C	125	ALA	0	0.025	0.017	13.084	1.106	1.106	0.000	0.000	0.000	0.000
126	C	126	ASP	-1	-0.945	-0.971	14.752	-14.270	-14.270	0.000	0.000	0.000	0.000
127	C	127	ARG	1	0.649	0.814	15.967	15.639	15.639	0.000	0.000	0.000	0.000
128	C	128	GLY	0	-0.062	-0.037	17.842	0.641	0.641	0.000	0.000	0.000	0.000
129	C	129	HIS	0	-0.110	-0.061	16.391	0.373	0.373	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.931	-0.974	17.739	-12.523	-12.523	0.000	0.000	0.000	0.000
131	C	131	PHE	0	-0.068	-0.052	12.092	0.181	0.181	0.000	0.000	0.000	0.000
132	C	132	ASP	-1	-0.943	-0.956	16.625	-13.205	-13.205	0.000	0.000	0.000	0.000
133	C	133	ARG	1	0.850	0.913	9.953	22.664	22.664	0.000	0.000	0.000	0.000
134	C	134	ASP	-1	-0.928	-0.966	10.227	-18.528	-18.528	0.000	0.000	0.000	0.000
135	C	135	GLU	-1	-0.870	-0.907	7.063	-26.567	-26.567	0.000	0.000	0.000	0.000
136	C	136	VAL	0	-0.029	0.004	7.006	2.080	2.080	0.000	0.000	0.000	0.000
137	C	137	PRO	0	-0.001	-0.007	6.598	-2.795	-2.795	0.000	0.000	0.000	0.000
138	C	138	VAL	0	0.001	-0.002	9.404	-0.740	-0.740	0.000	0.000	0.000	0.000
139	C	139	VAL	0	0.021	0.009	8.686	-0.213	-0.213	0.000	0.000	0.000	0.000
140	C	140	VAL	0	-0.030	-0.011	11.902	0.696	0.696	0.000	0.000	0.000	0.000
141	C	141	SER	0	0.053	0.006	15.439	-0.233	-0.233	0.000	0.000	0.000	0.000
142	C	142	ASP	-1	-0.719	-0.839	17.428	-17.855	-17.855	0.000	0.000	0.000	0.000
143	C	143	ASP	-1	-0.904	-0.930	19.587	-13.516	-13.516	0.000	0.000	0.000	0.000
144	C	144	PHE	0	-0.038	-0.032	19.741	0.736	0.736	0.000	0.000	0.000	0.000
145	C	145	GLU	-1	-0.787	-0.918	21.022	-14.283	-14.283	0.000	0.000	0.000	0.000
146	C	146	ASP	-1	-0.939	-0.950	23.734	-11.389	-11.389	0.000	0.000	0.000	0.000
147	C	147	LEU	0	-0.055	-0.007	23.259	0.604	0.604	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.038	-0.024	26.965	0.242	0.242	0.000	0.000	0.000	0.000
149	C	149	LYS	1	0.825	0.895	30.193	9.271	9.271	0.000	0.000	0.000	0.000
150	C	150	THR	0	0.027	-0.001	28.364	-0.061	-0.061	0.000	0.000	0.000	0.000
151	C	151	GLN	0	-0.057	-0.039	28.233	-0.194	-0.194	0.000	0.000	0.000	0.000
152	C	152	GLU	-1	-0.817	-0.894	27.180	-10.589	-10.589	0.000	0.000	0.000	0.000
153	C	153	VAL	0	0.035	0.020	22.968	-0.297	-0.297	0.000	0.000	0.000	0.000
154	C	154	VAL	0	-0.071	-0.038	23.944	-0.345	-0.345	0.000	0.000	0.000	0.000
155	C	155	SER	0	0.022	0.001	24.980	-0.110	-0.110	0.000	0.000	0.000	0.000
156	C	156	LEU	0	0.020	0.023	19.482	-0.088	-0.088	0.000	0.000	0.000	0.000
157	C	157	LEU	0	-0.020	-0.023	19.415	-0.517	-0.517	0.000	0.000	0.000	0.000
158	C	158	GLU	-1	-0.999	-1.017	21.001	-10.985	-10.985	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.028	-0.009	21.754	-0.053	-0.053	0.000	0.000	0.000	0.000
160	C	160	LEU	0	0.002	0.015	15.812	-0.463	-0.463	0.000	0.000	0.000	0.000
161	C	161	ASP	-1	-0.934	-0.946	16.882	-15.076	-15.076	0.000	0.000	0.000	0.000
162	C	162	VAL	0	0.027	0.004	16.544	-0.134	-0.134	0.000	0.000	0.000	0.000
163	C	163	HIS	1	0.823	0.903	18.908	11.550	11.550	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.059	0.034	21.365	0.365	0.365	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.663	-0.809	19.571	-13.377	-13.377	0.000	0.000	0.000	0.000
166	C	166	ILE	0	-0.047	-0.028	21.722	0.324	0.324	0.000	0.000	0.000	0.000
167	C	167	ASP	-1	-0.841	-0.912	24.676	-10.355	-10.355	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.791	0.909	21.176	13.283	13.283	0.000	0.000	0.000	0.000
169	C	169	ALA	0	-0.025	-0.011	25.145	0.255	0.255	0.000	0.000	0.000	0.000
170	C	170	ASP	-1	-0.912	-0.960	27.004	-9.098	-9.098	0.000	0.000	0.000	0.000
171	C	171	GLU	-1	-0.901	-0.935	30.176	-8.946	-8.946	0.000	0.000	0.000	0.000
172	C	172	THR	0	-0.094	-0.060	31.306	-0.135	-0.135	0.000	0.000	0.000	0.000
173	C	173	LYS	1	0.962	0.981	33.439	8.879	8.879	0.000	0.000	0.000	0.000
174	C	174	ILE	0	-0.009	-0.018	35.081	0.009	0.009	0.000	0.000	0.000	0.000
175	C	175	LYS	1	0.806	0.901	35.202	8.373	8.373	0.000	0.000	0.000	0.000
176	C	176	ALA	0	0.047	0.030	38.618	0.198	0.198	0.000	0.000	0.000	0.000
177	C	177	GLY	0	0.041	0.018	40.623	-0.113	-0.113	0.000	0.000	0.000	0.000
178	C	178	GLN	0	-0.011	-0.032	43.346	-0.077	-0.077	0.000	0.000	0.000	0.000
179	C	179	GLY	0	0.002	0.003	40.763	0.006	0.006	0.000	0.000	0.000	0.000
180	C	180	SER	0	0.028	0.014	41.773	-0.043	-0.043	0.000	0.000	0.000	0.000
181	C	181	ALA	0	0.002	-0.003	43.271	0.011	0.011	0.000	0.000	0.000	0.000
182	C	182	ARG	1	0.909	0.954	43.233	6.950	6.950	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.090	0.056	42.531	-0.120	-0.120	0.000	0.000	0.000	0.000
184	C	184	ARG	1	0.930	0.972	38.048	7.600	7.600	0.000	0.000	0.000	0.000
185	C	185	LYS	1	0.974	0.991	38.692	7.031	7.031	0.000	0.000	0.000	0.000
186	C	186	TYR	0	0.085	0.032	36.021	0.158	0.158	0.000	0.000	0.000	0.000
187	C	187	ARG	1	0.901	0.954	27.243	10.208	10.208	0.000	0.000	0.000	0.000
188	C	188	ARG	1	0.861	0.940	28.739	10.036	10.036	0.000	0.000	0.000	0.000
189	C	189	PRO	0	-0.031	-0.011	25.283	-0.029	-0.029	0.000	0.000	0.000	0.000
190	C	190	ALA	0	-0.010	0.010	22.960	0.184	0.184	0.000	0.000	0.000	0.000
191	C	191	SER	0	-0.015	-0.032	21.430	-0.310	-0.310	0.000	0.000	0.000	0.000
192	C	192	ILE	0	0.068	0.050	17.841	-0.316	-0.316	0.000	0.000	0.000	0.000
193	C	193	LEU	0	-0.083	-0.028	16.847	0.857	0.857	0.000	0.000	0.000	0.000
194	C	194	PHE	0	0.026	-0.006	17.510	-0.673	-0.673	0.000	0.000	0.000	0.000
195	C	195	VAL	0	-0.030	-0.018	15.569	0.734	0.734	0.000	0.000	0.000	0.000
196	C	196	THR	0	0.004	-0.034	16.903	-0.944	-0.944	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.076	-0.056	18.100	-0.363	-0.363	0.000	0.000	0.000	0.000
198	C	198	ASP	-1	-0.916	-0.951	19.735	-13.089	-13.089	0.000	0.000	0.000	0.000
199	C	199	GLU	-1	-1.018	-1.021	23.499	-10.483	-10.483	0.000	0.000	0.000	0.000
200	C	200	PRO	0	-0.029	0.015	23.577	-0.314	-0.314	0.000	0.000	0.000	0.000
201	C	201	SER	0	0.085	0.042	23.040	0.722	0.722	0.000	0.000	0.000	0.000
202	C	202	THR	0	-0.003	-0.028	24.916	0.287	0.287	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.005	0.016	26.678	0.323	0.323	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.083	0.046	23.465	0.279	0.279	0.000	0.000	0.000	0.000
205	C	205	ARG	1	0.952	0.978	25.514	10.409	10.409	0.000	0.000	0.000	0.000
206	C	206	ASN	0	-0.109	-0.051	27.161	0.398	0.398	0.000	0.000	0.000	0.000
207	C	207	LEU	0	0.019	0.025	24.324	0.435	0.435	0.000	0.000	0.000	0.000
208	C	208	ALA	0	-0.002	0.000	27.653	-0.031	-0.031	0.000	0.000	0.000	0.000
209	C	209	GLY	0	-0.006	-0.005	25.869	-0.304	-0.304	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.017	0.036	23.572	-0.365	-0.365	0.000	0.000	0.000	0.000
211	C	211	ASP	-1	-0.872	-0.911	22.461	-12.094	-12.094	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.046	-0.024	22.113	-0.402	-0.402	0.000	0.000	0.000	0.000
213	C	213	ALA	0	-0.024	-0.013	20.095	0.494	0.494	0.000	0.000	0.000	0.000
214	C	214	THR	0	0.074	0.052	20.541	-0.301	-0.301	0.000	0.000	0.000	0.000
215	C	215	ALA	0	0.012	0.009	15.799	0.019	0.019	0.000	0.000	0.000	0.000
216	C	216	SER	0	0.022	0.012	17.322	-0.275	-0.275	0.000	0.000	0.000	0.000
217	C	217	GLU	-1	-1.043	-1.024	19.564	-12.422	-12.422	0.000	0.000	0.000	0.000
218	C	218	VAL	0	-0.015	0.023	16.282	0.434	0.434	0.000	0.000	0.000	0.000
219	C	219	ASN	0	-0.020	-0.026	19.113	-0.180	-0.180	0.000	0.000	0.000	0.000
220	C	220	THR	0	0.003	-0.018	18.685	-0.227	-0.227	0.000	0.000	0.000	0.000
221	C	221	GLU	-1	-0.838	-0.893	20.121	-11.344	-11.344	0.000	0.000	0.000	0.000
222	C	222	ASP	-1	-0.817	-0.896	19.947	-15.206	-15.206	0.000	0.000	0.000	0.000
223	C	223	LEU	0	0.129	0.060	14.824	-0.019	-0.019	0.000	0.000	0.000	0.000
224	C	224	ALA	0	-0.020	-0.004	16.468	-0.483	-0.483	0.000	0.000	0.000	0.000
225	C	225	PRO	0	0.051	0.040	18.652	0.946	0.946	0.000	0.000	0.000	0.000
226	C	226	GLY	0	-0.093	-0.059	22.153	0.130	0.130	0.000	0.000	0.000	0.000
227	C	227	GLY	0	-0.063	-0.037	21.620	0.412	0.412	0.000	0.000	0.000	0.000
228	C	228	ALA	0	-0.038	-0.006	19.770	-0.256	-0.256	0.000	0.000	0.000	0.000
229	C	229	PRO	0	0.001	-0.025	14.759	-0.030	-0.030	0.000	0.000	0.000	0.000
230	C	230	GLY	0	0.097	0.071	12.808	0.358	0.358	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.694	0.821	13.584	15.331	15.331	0.000	0.000	0.000	0.000
232	C	232	LEU	0	0.076	0.048	13.733	-1.293	-1.293	0.000	0.000	0.000	0.000
233	C	233	THR	0	-0.053	-0.039	13.283	1.376	1.376	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.008	0.005	13.323	-1.046	-1.046	0.000	0.000	0.000	0.000
235	C	235	PHE	0	-0.020	-0.017	11.144	0.693	0.693	0.000	0.000	0.000	0.000
236	C	236	THR	0	-0.017	-0.010	13.896	0.105	0.105	0.000	0.000	0.000	0.000
237	C	237	GLU	-1	-0.858	-0.941	12.381	-25.916	-25.916	0.000	0.000	0.000	0.000
238	C	238	SER	0	-0.018	-0.049	12.985	-1.500	-1.500	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.048	-0.027	14.924	-0.133	-0.133	0.000	0.000	0.000	0.000
240	C	240	LEU	0	-0.020	-0.012	7.642	-0.959	-0.959	0.000	0.000	0.000	0.000
241	C	241	ALA	0	-0.005	0.005	10.136	-2.218	-2.218	0.000	0.000	0.000	0.000
242	C	242	GLU	-1	-0.853	-0.930	11.784	-17.240	-17.240	0.000	0.000	0.000	0.000
243	C	243	VAL	0	-0.060	-0.041	10.092	0.499	0.499	0.000	0.000	0.000	0.000
244	C	244	ALA	0	-0.018	-0.008	9.279	-0.761	-0.761	0.000	0.000	0.000	0.000
245	C	245	GLU	-1	-1.002	-0.994	10.365	-20.268	-20.268	0.000	0.000	0.000	0.000
246	C	246	ARG	0	-0.027	0.043	13.377	-0.114	-0.114	0.000	0.000	0.000	0.000

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