FMO DATABASE

FMODB ID: VY5M1

Calculation Name: 1VPY-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VPY

Chain ID: A

ChEMBL ID:

UniProt ID: Q838R9

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4021221.322982
FMO2-HF: Nuclear repulsion	3911535.643016
FMO2-HF: Total energy	-109685.679967
FMO2-MP2: Total energy	-110005.182045

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3: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.
-35.388	-33.419	0.016	-0.774	-1.21	-0.002

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.918

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	-1	HIS	0	-0.015	-0.017	3.445	-2.294	-0.359	0.017	-0.771	-1.180	-0.002
4	A	0	HIS	0	0.000	0.014	5.395	1.428	1.462	-0.001	-0.003	-0.030	0.000
5	A	1	MET	0	-0.009	0.009	9.069	-1.149	-1.149	0.000	0.000	0.000	0.000
6	A	2	ILE	0	0.048	0.024	11.458	1.887	1.887	0.000	0.000	0.000	0.000
7	A	3	ARG	1	0.813	0.899	14.201	19.132	19.132	0.000	0.000	0.000	0.000
8	A	4	LEU	0	0.049	0.023	16.820	0.712	0.712	0.000	0.000	0.000	0.000
9	A	5	GLY	0	0.026	0.002	19.958	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.020	0.001	23.350	0.280	0.280	0.000	0.000	0.000	0.000
11	A	7	THR	0	0.027	0.005	27.148	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	8	SER	0	-0.059	-0.020	30.292	0.461	0.461	0.000	0.000	0.000	0.000
13	A	9	PHE	0	-0.045	-0.010	30.365	-0.256	-0.256	0.000	0.000	0.000	0.000
14	A	10	SER	0	0.018	0.000	29.579	0.231	0.231	0.000	0.000	0.000	0.000
15	A	11	GLU	-1	-0.729	-0.881	32.278	-9.046	-9.046	0.000	0.000	0.000	0.000
16	A	12	HIS	1	0.888	0.916	34.419	8.864	8.864	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.739	-0.851	36.656	-8.175	-8.175	0.000	0.000	0.000	0.000
18	A	14	TYR	0	-0.014	0.002	34.016	0.131	0.131	0.000	0.000	0.000	0.000
19	A	15	LEU	0	0.014	0.011	39.445	0.142	0.142	0.000	0.000	0.000	0.000
20	A	16	THR	0	0.003	0.002	41.941	0.140	0.140	0.000	0.000	0.000	0.000
21	A	17	GLY	0	0.041	0.042	41.404	0.077	0.077	0.000	0.000	0.000	0.000
22	A	18	LYS	1	0.812	0.877	39.015	7.817	7.817	0.000	0.000	0.000	0.000
23	A	19	LYS	1	0.866	0.914	36.177	8.201	8.201	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.919	0.976	36.630	8.106	8.106	0.000	0.000	0.000	0.000
25	A	21	SER	0	0.048	0.027	31.716	0.017	0.017	0.000	0.000	0.000	0.000
26	A	22	THR	0	-0.029	-0.013	32.271	0.104	0.104	0.000	0.000	0.000	0.000
27	A	23	LEU	0	0.020	0.014	28.455	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	24	TYR	0	0.031	0.027	27.690	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	25	GLU	-1	-0.834	-0.899	27.000	-11.305	-11.305	0.000	0.000	0.000	0.000
30	A	26	TYR	0	-0.019	-0.048	24.445	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	27	ALA	0	0.003	-0.006	23.589	-0.445	-0.445	0.000	0.000	0.000	0.000
32	A	28	SER	0	-0.039	-0.008	22.375	-0.540	-0.540	0.000	0.000	0.000	0.000
33	A	29	HIS	1	0.769	0.862	21.672	11.760	11.760	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.006	0.027	20.674	-0.353	-0.353	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.028	0.017	16.702	0.356	0.356	0.000	0.000	0.000	0.000
36	A	32	LEU	0	-0.009	0.001	18.983	-0.278	-0.278	0.000	0.000	0.000	0.000
37	A	33	VAL	0	-0.020	0.025	21.403	0.437	0.437	0.000	0.000	0.000	0.000
38	A	34	GLU	-1	-0.731	-0.816	25.231	-10.947	-10.947	0.000	0.000	0.000	0.000
39	A	35	MET	0	-0.069	-0.029	27.937	0.205	0.205	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.748	-0.893	30.989	-9.467	-9.467	0.000	0.000	0.000	0.000
41	A	37	THR	0	-0.124	-0.053	34.245	0.269	0.269	0.000	0.000	0.000	0.000
42	A	38	ALA	0	0.048	0.012	34.583	0.240	0.240	0.000	0.000	0.000	0.000
43	A	39	TYR	0	0.003	0.016	36.407	0.137	0.137	0.000	0.000	0.000	0.000
44	A	40	TYR	0	-0.015	-0.019	37.932	0.147	0.147	0.000	0.000	0.000	0.000
45	A	41	GLY	0	0.016	0.003	40.135	0.250	0.250	0.000	0.000	0.000	0.000
46	A	42	ILE	0	-0.019	0.011	38.268	-0.229	-0.229	0.000	0.000	0.000	0.000
47	A	43	PRO	0	-0.049	-0.013	35.596	0.178	0.178	0.000	0.000	0.000	0.000
48	A	44	PRO	0	0.026	0.013	38.771	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	45	LYS	1	0.885	0.924	34.953	8.553	8.553	0.000	0.000	0.000	0.000
50	A	46	GLU	-1	-0.844	-0.936	35.089	-8.277	-8.277	0.000	0.000	0.000	0.000
51	A	47	ARG	1	0.914	0.961	35.422	7.917	7.917	0.000	0.000	0.000	0.000
52	A	48	VAL	0	0.017	0.012	30.881	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	49	ALA	0	0.021	0.009	30.905	-0.403	-0.403	0.000	0.000	0.000	0.000
54	A	50	GLU	-1	-0.831	-0.901	30.779	-9.551	-9.551	0.000	0.000	0.000	0.000
55	A	51	TRP	0	-0.016	-0.026	29.884	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	52	VAL	0	0.014	0.011	25.991	-0.425	-0.425	0.000	0.000	0.000	0.000
57	A	53	LYS	1	0.805	0.893	26.106	8.978	8.978	0.000	0.000	0.000	0.000
58	A	54	ALA	0	-0.041	-0.013	27.152	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	55	VAL	0	0.005	0.011	23.516	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	56	PRO	0	0.052	0.017	19.468	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	57	GLU	-1	-0.887	-0.943	15.843	-17.929	-17.929	0.000	0.000	0.000	0.000
62	A	58	ASN	0	-0.045	-0.034	14.521	0.095	0.095	0.000	0.000	0.000	0.000
63	A	59	PHE	0	0.058	0.037	16.698	-0.707	-0.707	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.821	0.922	16.666	16.876	16.876	0.000	0.000	0.000	0.000
65	A	61	PHE	0	0.033	0.008	21.012	0.287	0.287	0.000	0.000	0.000	0.000
66	A	62	VAL	0	0.011	0.016	24.116	-0.156	-0.156	0.000	0.000	0.000	0.000
67	A	63	MET	0	-0.017	-0.014	26.123	0.416	0.416	0.000	0.000	0.000	0.000
68	A	64	LYS	1	0.862	0.963	29.504	8.960	8.960	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.027	-0.014	32.559	0.156	0.156	0.000	0.000	0.000	0.000
70	A	66	TYR	0	0.027	0.009	34.921	0.149	0.149	0.000	0.000	0.000	0.000
71	A	67	SER	0	0.022	-0.005	38.551	0.065	0.065	0.000	0.000	0.000	0.000
72	A	68	GLY	0	-0.025	-0.006	40.568	0.068	0.068	0.000	0.000	0.000	0.000
73	A	69	ILE	0	0.019	0.015	36.890	0.045	0.045	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.021	-0.002	36.818	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	71	CYS	0	-0.064	-0.031	38.835	0.053	0.053	0.000	0.000	0.000	0.000
76	A	72	GLN	0	-0.008	-0.019	38.254	0.101	0.101	0.000	0.000	0.000	0.000
77	A	73	GLY	0	-0.028	-0.006	43.268	0.109	0.109	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.875	-0.937	44.834	-6.377	-6.377	0.000	0.000	0.000	0.000
79	A	75	TRP	0	0.005	-0.006	45.192	0.096	0.096	0.000	0.000	0.000	0.000
80	A	76	GLN	0	0.028	0.014	47.167	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	77	THR	0	-0.080	-0.038	50.316	0.164	0.164	0.000	0.000	0.000	0.000
82	A	78	TYR	0	-0.087	-0.048	47.134	0.036	0.036	0.000	0.000	0.000	0.000
83	A	79	TYR	0	0.005	-0.001	43.535	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	80	ALA	0	0.019	0.011	48.286	0.048	0.048	0.000	0.000	0.000	0.000
85	A	81	SER	0	-0.031	-0.026	48.155	0.028	0.028	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.760	-0.884	43.804	-7.290	-7.290	0.000	0.000	0.000	0.000
87	A	83	GLU	-1	-0.810	-0.899	42.596	-7.745	-7.745	0.000	0.000	0.000	0.000
88	A	84	GLU	-1	-0.888	-0.910	43.003	-6.763	-6.763	0.000	0.000	0.000	0.000
89	A	85	MET	0	0.002	0.017	41.496	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	86	ILE	0	-0.023	-0.012	37.960	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	87	THR	0	-0.014	-0.023	38.569	-0.257	-0.257	0.000	0.000	0.000	0.000
92	A	88	ALA	0	0.014	0.005	39.453	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	89	PHE	0	0.001	0.002	33.005	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	90	LEU	0	0.011	-0.001	33.442	-0.281	-0.281	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.830	-0.895	34.774	-8.585	-8.585	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.049	-0.028	36.115	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	93	MET	0	0.021	-0.006	31.408	-0.334	-0.334	0.000	0.000	0.000	0.000
98	A	94	ALA	0	0.019	0.032	30.782	-0.419	-0.419	0.000	0.000	0.000	0.000
99	A	95	PRO	0	0.061	0.026	30.087	-0.394	-0.394	0.000	0.000	0.000	0.000
100	A	96	LEU	0	-0.016	0.006	25.655	-0.451	-0.451	0.000	0.000	0.000	0.000
101	A	97	ILE	0	-0.003	0.008	25.833	-0.604	-0.604	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.945	-0.975	26.013	-10.540	-10.540	0.000	0.000	0.000	0.000
103	A	99	SER	0	-0.056	-0.054	24.502	-0.570	-0.570	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.837	0.917	20.538	12.166	12.166	0.000	0.000	0.000	0.000
105	A	101	LYS	1	0.848	0.930	20.528	12.641	12.641	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.009	0.001	22.322	0.006	0.006	0.000	0.000	0.000	0.000
107	A	103	PHE	0	-0.032	-0.012	17.735	-0.505	-0.505	0.000	0.000	0.000	0.000
108	A	104	ALA	0	0.026	-0.012	22.067	-0.141	-0.141	0.000	0.000	0.000	0.000
109	A	105	PHE	0	0.011	0.003	25.286	0.197	0.197	0.000	0.000	0.000	0.000
110	A	106	LEU	0	-0.028	-0.007	28.814	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.021	0.003	30.256	0.366	0.366	0.000	0.000	0.000	0.000
112	A	108	GLN	0	-0.017	-0.013	32.742	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	109	PHE	0	0.025	0.014	34.229	0.211	0.211	0.000	0.000	0.000	0.000
114	A	110	SER	0	0.051	0.013	37.596	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	111	GLY	0	-0.011	-0.006	40.153	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	112	THR	0	-0.009	-0.010	41.428	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	113	PHE	0	0.004	0.017	37.574	0.147	0.147	0.000	0.000	0.000	0.000
118	A	114	GLY	0	0.013	0.011	39.864	-0.225	-0.225	0.000	0.000	0.000	0.000
119	A	115	CYS	0	-0.028	-0.019	39.489	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	116	THR	0	0.020	0.008	40.937	0.210	0.210	0.000	0.000	0.000	0.000
121	A	117	LYS	1	0.886	0.926	42.581	6.480	6.480	0.000	0.000	0.000	0.000
122	A	118	GLU	-1	-0.796	-0.886	43.509	-6.758	-6.758	0.000	0.000	0.000	0.000
123	A	119	ASN	0	-0.028	-0.023	41.448	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	120	VAL	0	0.037	0.018	38.136	-0.216	-0.216	0.000	0.000	0.000	0.000
125	A	121	ALA	0	0.031	0.016	38.948	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	122	TYR	0	-0.054	-0.041	39.082	0.007	0.007	0.000	0.000	0.000	0.000
127	A	123	LEU	0	-0.006	-0.006	34.546	-0.152	-0.152	0.000	0.000	0.000	0.000
128	A	124	GLN	0	0.019	0.004	35.739	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	125	LYS	1	0.802	0.905	37.388	7.251	7.251	0.000	0.000	0.000	0.000
130	A	126	ILE	0	-0.020	0.000	33.513	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	127	ARG	1	0.798	0.882	28.132	10.575	10.575	0.000	0.000	0.000	0.000
132	A	128	HIS	0	-0.011	0.002	33.575	-0.306	-0.306	0.000	0.000	0.000	0.000
133	A	129	TRP	0	-0.043	-0.044	35.800	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	130	PHE	0	-0.028	-0.009	31.576	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	131	LYS	1	0.879	0.913	31.199	9.538	9.538	0.000	0.000	0.000	0.000
136	A	132	ASP	-1	-0.837	-0.889	27.297	-10.671	-10.671	0.000	0.000	0.000	0.000
137	A	133	LEU	0	-0.024	0.003	26.488	-0.582	-0.582	0.000	0.000	0.000	0.000
138	A	134	PRO	0	0.019	0.022	23.218	0.160	0.160	0.000	0.000	0.000	0.000
139	A	135	ILE	0	-0.004	-0.003	25.351	0.243	0.243	0.000	0.000	0.000	0.000
140	A	136	ALA	0	0.018	0.009	25.801	-0.254	-0.254	0.000	0.000	0.000	0.000
141	A	137	ILE	0	-0.015	0.002	27.497	0.430	0.430	0.000	0.000	0.000	0.000
142	A	138	GLU	-1	-0.681	-0.843	29.675	-10.235	-10.235	0.000	0.000	0.000	0.000
143	A	139	LEU	0	0.018	0.003	31.789	0.315	0.315	0.000	0.000	0.000	0.000
144	A	140	ARG	1	0.810	0.905	33.534	8.914	8.914	0.000	0.000	0.000	0.000
145	A	141	ASN	0	0.039	0.034	37.191	0.227	0.227	0.000	0.000	0.000	0.000
146	A	142	ASN	0	0.063	0.023	37.508	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	143	SER	0	-0.031	-0.027	38.331	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	144	TRP	0	-0.021	-0.029	35.261	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	145	TYR	0	0.038	0.005	30.533	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	146	GLN	0	0.018	0.030	35.341	0.067	0.067	0.000	0.000	0.000	0.000
151	A	147	PRO	0	0.008	-0.017	36.920	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	148	ASN	0	-0.043	-0.016	37.696	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	149	PHE	0	0.011	0.002	38.180	0.017	0.017	0.000	0.000	0.000	0.000
154	A	150	VAL	0	0.027	0.035	32.117	-0.166	-0.166	0.000	0.000	0.000	0.000
155	A	151	LYS	1	0.967	0.980	32.080	8.918	8.918	0.000	0.000	0.000	0.000
156	A	152	GLN	0	0.046	0.010	32.286	-0.418	-0.418	0.000	0.000	0.000	0.000
157	A	153	MET	0	-0.024	0.020	31.257	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	154	LEU	0	-0.001	-0.015	27.715	-0.215	-0.215	0.000	0.000	0.000	0.000
159	A	155	GLN	0	-0.067	-0.035	28.746	-0.621	-0.621	0.000	0.000	0.000	0.000
160	A	156	PHE	0	0.037	0.021	30.274	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	157	MET	0	-0.034	-0.014	28.289	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	158	LYS	1	0.906	0.960	23.436	12.300	12.300	0.000	0.000	0.000	0.000
163	A	159	GLU	-1	-0.930	-0.951	27.154	-9.829	-9.829	0.000	0.000	0.000	0.000
164	A	160	ASN	0	-0.065	-0.030	29.871	0.190	0.190	0.000	0.000	0.000	0.000
165	A	161	GLN	0	0.008	0.002	25.101	0.095	0.095	0.000	0.000	0.000	0.000
166	A	162	PHE	0	0.037	0.025	25.525	-0.386	-0.386	0.000	0.000	0.000	0.000
167	A	163	SER	0	-0.048	-0.021	22.167	-0.186	-0.186	0.000	0.000	0.000	0.000
168	A	164	LEU	0	-0.009	-0.017	24.865	0.378	0.378	0.000	0.000	0.000	0.000
169	A	165	VAL	0	-0.039	-0.025	25.520	-0.385	-0.385	0.000	0.000	0.000	0.000
170	A	166	ILE	0	-0.024	0.006	22.184	0.378	0.378	0.000	0.000	0.000	0.000
171	A	167	VAL	0	-0.004	-0.004	26.212	-0.242	-0.242	0.000	0.000	0.000	0.000
172	A	168	ASP	-1	-0.774	-0.828	28.344	-10.158	-10.158	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.796	-0.917	30.125	-9.036	-9.036	0.000	0.000	0.000	0.000
174	A	170	PRO	0	-0.014	0.005	33.843	0.049	0.049	0.000	0.000	0.000	0.000
175	A	171	GLN	0	-0.053	-0.039	35.006	0.171	0.171	0.000	0.000	0.000	0.000
176	A	172	ILE	0	0.014	0.017	38.697	0.196	0.196	0.000	0.000	0.000	0.000
177	A	173	PRO	0	0.009	-0.008	42.014	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	174	THR	0	-0.014	-0.014	44.051	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.053	-0.033	40.540	0.013	0.013	0.000	0.000	0.000	0.000
180	A	176	PRO	0	0.003	0.022	38.271	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.017	0.012	33.678	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	178	PRO	0	-0.022	0.007	32.409	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	179	PHE	0	0.054	0.018	24.377	-0.242	-0.242	0.000	0.000	0.000	0.000
184	A	180	TYR	0	-0.030	-0.022	27.860	0.068	0.068	0.000	0.000	0.000	0.000
185	A	181	PRO	0	0.008	0.002	22.693	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	182	TYR	0	0.035	0.000	23.279	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	183	VAL	0	0.041	0.030	18.384	0.171	0.171	0.000	0.000	0.000	0.000
188	A	184	THR	0	-0.068	-0.055	21.756	0.109	0.109	0.000	0.000	0.000	0.000
189	A	185	ASN	0	0.048	0.006	21.015	-0.558	-0.558	0.000	0.000	0.000	0.000
190	A	186	PRO	0	0.057	0.028	16.935	-0.280	-0.280	0.000	0.000	0.000	0.000
191	A	187	ASN	0	-0.070	-0.040	16.186	-2.059	-2.059	0.000	0.000	0.000	0.000
192	A	188	LEU	0	-0.044	-0.019	16.802	-0.855	-0.855	0.000	0.000	0.000	0.000
193	A	189	VAL	0	0.067	0.059	18.303	0.890	0.890	0.000	0.000	0.000	0.000
194	A	190	LEU	0	-0.008	-0.002	19.888	-0.470	-0.470	0.000	0.000	0.000	0.000
195	A	191	PHE	0	0.025	0.016	19.318	0.410	0.410	0.000	0.000	0.000	0.000
196	A	192	ARG	1	0.702	0.804	23.852	10.317	10.317	0.000	0.000	0.000	0.000
197	A	193	PHE	0	0.032	0.012	23.059	0.258	0.258	0.000	0.000	0.000	0.000
198	A	194	HIS	0	0.025	0.005	28.595	0.201	0.201	0.000	0.000	0.000	0.000
199	A	195	GLY	0	0.007	0.000	31.914	0.283	0.283	0.000	0.000	0.000	0.000
200	A	196	ARG	1	0.817	0.863	29.677	10.096	10.096	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.053	-0.029	35.814	0.343	0.343	0.000	0.000	0.000	0.000
202	A	198	ALA	0	0.055	0.011	39.255	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	199	ALA	0	-0.020	0.008	41.398	0.149	0.149	0.000	0.000	0.000	0.000
204	A	200	GLY	0	-0.027	-0.024	44.165	0.031	0.031	0.000	0.000	0.000	0.000
205	A	201	TRP	0	0.024	-0.007	42.279	-0.242	-0.242	0.000	0.000	0.000	0.000
206	A	202	LEU	0	-0.007	0.001	37.453	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	203	ALA	0	0.012	0.010	35.369	0.146	0.146	0.000	0.000	0.000	0.000
208	A	204	ASN	0	-0.069	-0.043	34.151	0.061	0.061	0.000	0.000	0.000	0.000
209	A	205	ASP	-1	-0.716	-0.823	38.062	-7.637	-7.637	0.000	0.000	0.000	0.000
210	A	206	ALA	0	0.007	-0.011	41.100	0.050	0.050	0.000	0.000	0.000	0.000
211	A	207	GLU	-1	-0.825	-0.914	44.291	-6.888	-6.888	0.000	0.000	0.000	0.000
212	A	208	TRP	0	0.020	0.017	46.149	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.833	0.905	44.501	6.899	6.899	0.000	0.000	0.000	0.000
214	A	210	LYS	1	0.808	0.901	40.549	7.486	7.486	0.000	0.000	0.000	0.000
215	A	211	LYS	1	0.820	0.928	34.444	8.913	8.913	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.929	0.948	40.415	6.977	6.977	0.000	0.000	0.000	0.000
217	A	213	THR	0	0.003	0.018	39.981	0.279	0.279	0.000	0.000	0.000	0.000
218	A	214	LEU	0	0.004	0.012	38.160	-0.203	-0.203	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.037	-0.051	33.075	0.302	0.302	0.000	0.000	0.000	0.000
220	A	216	HIS	0	-0.052	-0.016	32.177	-0.358	-0.358	0.000	0.000	0.000	0.000
221	A	217	TYR	0	-0.038	-0.046	29.228	0.160	0.160	0.000	0.000	0.000	0.000
222	A	218	ASN	0	0.035	0.016	30.515	-0.324	-0.324	0.000	0.000	0.000	0.000
223	A	219	THR	0	0.023	-0.019	27.200	-0.233	-0.233	0.000	0.000	0.000	0.000
224	A	220	GLN	0	-0.042	-0.007	27.002	-0.223	-0.223	0.000	0.000	0.000	0.000
225	A	221	GLU	-1	-0.761	-0.850	27.265	-9.873	-9.873	0.000	0.000	0.000	0.000
226	A	222	ILE	0	-0.013	-0.009	23.766	-0.340	-0.340	0.000	0.000	0.000	0.000
227	A	223	ALA	0	0.004	0.026	22.920	-0.688	-0.688	0.000	0.000	0.000	0.000
228	A	224	ASP	-1	-0.803	-0.905	22.783	-11.434	-11.434	0.000	0.000	0.000	0.000
229	A	225	LEU	0	-0.063	-0.035	23.757	-0.324	-0.324	0.000	0.000	0.000	0.000
230	A	226	SER	0	-0.012	-0.024	19.345	-0.717	-0.717	0.000	0.000	0.000	0.000
231	A	227	GLU	-1	-0.932	-0.961	18.629	-14.271	-14.271	0.000	0.000	0.000	0.000
232	A	228	ALA	0	-0.031	-0.013	19.140	-0.545	-0.545	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.002	-0.012	16.627	-0.403	-0.403	0.000	0.000	0.000	0.000
234	A	230	LEU	0	0.022	0.017	13.424	-1.005	-1.005	0.000	0.000	0.000	0.000
235	A	231	LYS	1	0.871	0.948	14.791	14.086	14.086	0.000	0.000	0.000	0.000
236	A	232	MET	0	-0.045	-0.017	16.760	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	233	SER	0	-0.029	-0.026	12.358	-0.927	-0.927	0.000	0.000	0.000	0.000
238	A	234	GLN	0	-0.022	-0.014	11.962	-0.962	-0.962	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.901	-0.943	13.036	-15.848	-15.848	0.000	0.000	0.000	0.000
240	A	236	ALA	0	-0.014	-0.014	14.631	0.831	0.831	0.000	0.000	0.000	0.000
241	A	237	LYS	1	0.842	0.934	11.759	19.745	19.745	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.862	-0.924	11.918	-22.318	-22.318	0.000	0.000	0.000	0.000
243	A	239	VAL	0	0.021	0.013	14.522	1.300	1.300	0.000	0.000	0.000	0.000
244	A	240	GLY	0	0.009	0.018	16.767	-0.481	-0.481	0.000	0.000	0.000	0.000
245	A	241	VAL	0	0.015	-0.002	19.096	0.473	0.473	0.000	0.000	0.000	0.000
246	A	242	ILE	0	-0.027	-0.008	21.757	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	243	PHE	0	0.034	0.024	22.972	0.343	0.343	0.000	0.000	0.000	0.000
248	A	244	ASN	0	0.022	-0.014	27.605	0.294	0.294	0.000	0.000	0.000	0.000
249	A	245	ASN	0	-0.002	0.001	30.478	0.174	0.174	0.000	0.000	0.000	0.000
250	A	246	ASN	0	-0.058	-0.044	33.077	0.216	0.216	0.000	0.000	0.000	0.000
251	A	247	SER	0	0.001	-0.013	35.703	0.023	0.023	0.000	0.000	0.000	0.000
252	A	248	GLY	0	0.039	-0.013	32.696	-0.201	-0.201	0.000	0.000	0.000	0.000
253	A	249	GLY	0	0.005	0.016	31.578	-0.296	-0.296	0.000	0.000	0.000	0.000
254	A	250	ASP	-1	-0.787	-0.869	31.483	-9.186	-9.186	0.000	0.000	0.000	0.000
255	A	251	ALA	0	-0.019	0.000	29.595	-0.305	-0.305	0.000	0.000	0.000	0.000
256	A	252	ALA	0	0.001	-0.011	27.318	-0.466	-0.466	0.000	0.000	0.000	0.000
257	A	253	GLU	-1	-0.918	-0.950	26.584	-11.004	-11.004	0.000	0.000	0.000	0.000
258	A	254	ASN	0	0.019	-0.011	26.680	-0.207	-0.207	0.000	0.000	0.000	0.000
259	A	255	ALA	0	0.023	0.015	23.435	-0.438	-0.438	0.000	0.000	0.000	0.000
260	A	256	LEU	0	0.010	-0.002	22.237	-0.721	-0.721	0.000	0.000	0.000	0.000
261	A	257	GLN	0	-0.027	-0.009	22.314	-0.350	-0.350	0.000	0.000	0.000	0.000
262	A	258	MET	0	0.024	0.014	19.213	-0.179	-0.179	0.000	0.000	0.000	0.000
263	A	259	GLN	0	0.002	-0.002	17.705	-0.206	-0.206	0.000	0.000	0.000	0.000
264	A	260	LYS	1	0.918	0.969	17.507	11.645	11.645	0.000	0.000	0.000	0.000
265	A	261	VAL	0	-0.049	-0.025	18.838	-0.363	-0.363	0.000	0.000	0.000	0.000
266	A	262	LEU	0	-0.018	-0.011	15.055	-0.419	-0.419	0.000	0.000	0.000	0.000
267	A	263	ASN	0	-0.075	-0.033	13.383	-1.952	-1.952	0.000	0.000	0.000	0.000
268	A	264	LEU	0	-0.051	-0.024	12.151	-1.385	-1.385	0.000	0.000	0.000	0.000
269	A	265	SER	-1	-0.930	-0.956	12.484	-18.431	-18.431	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)