FMO DATABASE

FMODB ID: 2432R

Calculation Name: 1QI7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QI7

Chain ID: A

ChEMBL ID:

UniProt ID: P20656

Base Structure: X-ray

Registration Date: 2025-10-03

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3434652.367472
FMO2-HF: Nuclear repulsion	3335513.354268
FMO2-HF: Total energy	-99139.013204
FMO2-MP2: Total energy	-99432.143086

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:1:VAL)

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

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.
-3.6029999999999	4.8330000000001	19.813	-12.778	-15.472	-0.13

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.886

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	3	SER	0	-0.004	-0.005	2.777	-0.621	1.653	0.592	-1.143	-1.723	-0.005
4	A	4	ILE	0	-0.024	-0.005	4.651	2.968	3.022	-0.001	-0.012	-0.041	0.000
48	A	48	GLU	-1	-0.842	-0.892	1.972	-122.745	-123.058	14.655	-8.087	-6.255	-0.097
50	A	50	PHE	0	0.011	0.004	2.889	3.778	4.580	0.138	-0.190	-0.749	0.000
51	A	51	LEU	0	-0.026	-0.008	2.828	-13.972	-11.743	0.418	-1.252	-1.394	-0.014
52	A	52	ARG	1	0.764	0.859	2.796	37.557	38.509	0.537	-0.333	-1.157	0.000
53	A	53	ILE	0	-0.005	0.001	4.223	0.486	0.513	0.001	-0.013	-0.015	0.000
99	A	99	LEU	0	0.009	0.008	5.100	-5.131	-5.041	-0.001	-0.001	-0.088	0.000
101	A	101	ALA	0	0.009	0.005	3.180	-1.123	-0.775	0.040	-0.117	-0.272	0.000
102	A	102	LEU	0	-0.082	-0.031	2.285	-14.543	-12.337	3.411	-2.257	-3.361	-0.012
103	A	103	PHE	0	-0.023	-0.037	3.128	-0.410	-0.643	0.023	0.627	-0.417	-0.002
5	A	5	THR	0	0.022	0.004	8.248	-0.476	-0.476	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.033	0.000	10.920	0.783	0.783	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.841	-0.938	14.235	-15.302	-15.302	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.024	-0.026	16.966	0.439	0.439	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.038	-0.023	19.688	0.763	0.763	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.041	-0.008	22.261	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.017	0.030	20.511	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.040	-0.004	22.591	0.486	0.486	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.052	0.019	22.452	-0.560	-0.560	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.016	0.013	22.835	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.045	0.026	19.301	-0.351	-0.351	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.019	-0.006	17.330	-0.668	-0.668	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.018	0.001	18.111	-0.624	-0.624	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.013	0.013	17.796	-0.880	-0.880	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.039	-0.012	11.239	-1.071	-1.071	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.045	0.020	13.850	-1.322	-1.322	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.845	-0.922	15.349	-15.927	-15.927	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.852	0.925	11.852	19.374	19.374	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	0.012	10.618	-1.987	-1.987	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.713	0.830	11.842	14.362	14.362	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.015	-0.023	14.335	0.420	0.420	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.009	0.030	6.705	-1.132	-1.132	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.021	0.016	9.327	-1.891	-1.891	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.901	0.965	11.524	18.071	18.071	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.836	-0.916	14.556	-17.882	-17.882	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.070	-0.039	16.825	0.793	0.793	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.001	-0.001	19.701	1.001	1.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.065	-0.016	18.931	0.749	0.749	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.945	0.977	22.277	10.864	10.864	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.034	0.001	22.497	0.339	0.339	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.059	0.040	27.093	0.089	0.089	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.072	-0.043	30.087	0.401	0.401	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.081	-0.042	27.771	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.894	-0.966	26.856	-11.268	-11.268	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.037	-0.011	22.763	-0.431	-0.431	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.019	0.018	18.947	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.011	0.011	19.410	0.127	0.127	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.017	-0.005	13.561	-0.538	-0.538	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.051	0.015	14.393	1.089	1.089	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.000	-0.002	14.938	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.005	-0.008	12.431	-1.601	-1.601	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.003	0.006	9.427	-0.718	-0.718	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.001	0.983	7.063	33.811	33.811	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.872	0.914	5.521	29.809	29.809	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.022	0.009	7.195	-0.952	-0.952	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.021	0.014	9.772	0.602	0.602	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.033	0.017	13.571	-0.887	-0.887	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.022	-0.020	15.594	0.506	0.506	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.044	0.012	19.297	-0.370	-0.370	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.910	0.973	21.251	11.677	11.677	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.012	-0.001	17.830	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.029	-0.023	11.541	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.006	0.022	13.150	0.142	0.142	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.001	-0.014	7.604	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.014	-0.009	8.653	1.334	1.334	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	0.012	6.096	-3.153	-3.153	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.020	0.005	6.359	3.003	3.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.848	0.920	6.369	19.140	19.140	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.800	0.869	5.389	38.721	38.721	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.819	-0.888	8.876	-22.191	-22.191	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.008	-0.011	11.970	0.564	0.564	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.022	0.016	10.272	1.313	1.313	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.028	-0.011	12.139	1.414	1.414	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.016	0.011	11.010	-1.913	-1.913	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.012	0.000	7.759	0.456	0.456	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.013	-0.006	8.413	1.060	1.060	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.070	-0.050	9.744	-0.895	-0.895	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.005	0.012	8.418	0.355	0.355	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.033	0.006	11.048	0.082	0.082	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.014	0.013	14.418	0.233	0.233	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.677	-0.798	17.060	-13.028	-13.028	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.037	-0.029	20.160	-0.202	-0.202	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.072	-0.062	22.460	0.529	0.529	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.013	-0.018	20.149	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.009	0.015	18.110	-0.681	-0.681	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.035	-0.012	13.073	0.245	0.245	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.822	0.892	14.776	14.282	14.282	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.017	0.015	10.411	-0.616	-0.616	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.024	0.001	12.128	1.131	1.131	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.005	-0.016	11.418	-0.858	-0.858	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.050	0.034	13.022	1.187	1.187	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.946	0.958	13.655	14.178	14.178	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.032	-0.049	15.482	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.893	-0.945	11.799	-19.843	-19.843	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.094	-0.043	5.889	-2.147	-2.147	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.017	-0.034	10.106	1.738	1.738	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.023	-0.033	9.698	-1.422	-1.422	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.070	0.027	10.250	-0.917	-0.917	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.736	-0.821	6.343	-29.360	-29.360	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.047	-0.033	6.554	-1.387	-1.387	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.037	0.025	5.075	3.476	3.476	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.802	-0.871	8.032	-27.831	-27.831	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.031	-0.011	10.264	2.307	2.307	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.047	0.015	11.358	-0.712	-0.712	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.047	0.004	13.916	0.120	0.120	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.003	0.003	14.852	0.250	0.250	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.022	0.000	15.643	1.398	1.398	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.005	0.026	10.389	0.319	0.319	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.857	0.934	14.558	14.100	14.100	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.011	0.002	15.680	-0.631	-0.631	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.014	-0.011	15.524	0.793	0.793	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.819	-0.890	18.633	-12.708	-12.708	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.098	-0.070	19.575	0.496	0.496	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.012	-0.008	19.833	-0.508	-0.508	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.770	-0.863	16.404	-15.352	-15.352	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.845	-0.896	18.361	-12.307	-12.307	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.009	-0.058	19.427	0.166	0.166	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.035	0.029	22.964	0.210	0.210	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.036	-0.020	22.234	0.494	0.494	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.001	0.003	18.328	0.179	0.179	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.784	-0.891	22.608	-10.801	-10.801	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.948	0.978	25.842	10.319	10.319	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.062	-0.039	23.670	0.486	0.486	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.023	0.023	24.255	0.053	0.053	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.013	-0.016	25.804	0.143	0.143	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.022	0.008	26.666	0.173	0.173	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.026	-0.028	30.795	0.062	0.062	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.009	0.005	33.913	0.201	0.201	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.072	0.033	34.394	-0.215	-0.215	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.820	-0.890	32.304	-9.088	-9.088	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.869	0.936	32.242	8.266	8.266	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.000	-0.020	28.417	-0.350	-0.350	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.788	0.835	22.896	11.843	11.843	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.811	0.912	26.458	8.977	8.977	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.807	-0.900	28.853	-8.717	-8.717	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.088	-0.035	24.928	0.099	0.099	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.001	0.010	28.357	0.069	0.069	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.041	-0.036	22.987	-0.496	-0.496	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.073	0.019	23.759	0.437	0.437	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.048	-0.017	20.240	-0.517	-0.517	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.801	-0.911	22.291	-11.169	-11.169	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.055	-0.011	24.229	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.010	0.007	16.795	-0.119	-0.119	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.015	0.013	20.168	-0.412	-0.412	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.047	-0.029	21.425	0.070	0.070	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.003	-0.018	21.287	0.205	0.205	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.002	0.018	16.370	-0.424	-0.424	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.737	-0.865	19.101	-13.248	-13.248	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.060	-0.019	21.850	0.412	0.412	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.030	-0.022	17.315	0.248	0.248	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.060	-0.040	18.340	-0.577	-0.577	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.884	0.947	19.139	14.996	14.996	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.830	0.928	21.010	12.417	12.417	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.060	0.032	21.814	-0.415	-0.415	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.731	0.812	19.687	13.341	13.341	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.023	0.015	22.207	0.453	0.453	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.027	0.010	22.419	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.977	1.001	22.960	9.236	9.236	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.022	-0.019	22.925	0.249	0.249	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.697	-0.784	17.782	-14.515	-14.515	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.018	0.017	19.002	-0.551	-0.551	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.825	0.905	20.859	10.216	10.216	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.008	0.002	14.011	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.010	0.003	14.341	-0.508	-0.508	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.019	-0.004	17.300	-0.328	-0.328	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.026	0.016	19.662	-0.232	-0.232	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.012	0.006	14.671	-0.257	-0.257	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.012	0.026	14.591	-0.987	-0.987	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.017	-0.041	15.965	-0.176	-0.176	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.033	-0.003	17.850	0.203	0.203	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.037	-0.046	12.575	-0.807	-0.807	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.024	0.016	13.516	-0.184	-0.184	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.782	-0.848	14.908	-14.271	-14.271	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	-0.002	17.189	0.494	0.494	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.019	0.021	15.139	0.296	0.296	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.808	0.906	15.353	16.813	16.813	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.025	-0.004	19.368	0.606	0.606	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.963	0.965	22.616	12.703	12.703	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.052	24.102	0.214	0.214	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.059	0.033	22.139	0.280	0.280	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.071	0.047	21.553	-0.128	-0.128	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.022	-0.017	23.187	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.017	0.003	26.800	0.298	0.298	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.015	0.010	22.303	0.253	0.253	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.061	-0.044	24.647	0.073	0.073	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.903	0.941	26.554	9.595	9.595	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.015	0.002	28.757	0.582	0.582	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.018	0.026	22.288	-0.085	-0.085	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.006	-0.007	25.570	0.265	0.265	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.031	-0.002	26.035	-0.200	-0.200	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.892	0.958	27.618	9.595	9.595	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.003	-0.002	25.954	0.232	0.232	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.848	-0.918	29.386	-9.093	-9.093	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.051	-0.020	26.840	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.734	-0.850	29.546	-9.347	-9.347	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.047	-0.011	30.102	-0.370	-0.370	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.921	0.993	30.044	9.256	9.256	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.019	-0.010	24.942	-0.304	-0.304	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.001	0.006	26.092	-0.358	-0.358	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.004	-0.008	27.079	-0.230	-0.230	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.032	-0.012	24.997	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.763	-0.849	21.941	-12.612	-12.612	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.022	-0.004	22.930	-0.370	-0.370	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.024	-0.020	25.452	0.208	0.208	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.022	-0.005	16.290	0.102	0.102	0.000	0.000	0.000	0.000
209	A	209	ARG	1	1.018	1.005	23.099	12.249	12.249	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.972	1.003	24.091	9.415	9.415	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.044	0.019	25.820	0.261	0.261	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.005	-0.014	22.871	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.029	-0.042	25.164	0.206	0.206	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.003	0.021	27.562	0.227	0.227	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.016	-0.021	26.590	0.267	0.267	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.060	-0.038	25.899	0.289	0.289	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.010	0.002	28.678	0.175	0.175	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.807	-0.847	32.003	-8.177	-8.177	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.031	0.026	32.125	0.205	0.205	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.901	0.942	33.832	7.881	7.881	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	-0.006	34.717	0.377	0.377	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.045	0.026	32.559	0.093	0.093	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.013	0.009	33.541	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.014	0.004	30.887	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.025	-0.021	36.246	0.299	0.299	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.854	0.912	37.425	8.515	8.515	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.853	-0.922	38.036	-7.669	-7.669	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.087	-0.073	33.603	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.846	-0.930	35.724	-8.106	-8.106	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.044	-0.035	30.340	-0.193	-0.193	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.015	0.010	32.561	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.026	-0.013	30.089	0.081	0.081	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.019	0.018	35.467	0.107	0.107	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.923	0.958	36.682	7.078	7.078	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.042	0.028	33.391	0.059	0.059	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.835	0.903	36.619	7.620	7.620	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.040	0.013	35.732	-0.191	-0.191	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.018	0.003	29.397	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.945	0.960	30.381	8.881	8.881	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.873	-0.928	31.266	-8.774	-8.774	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.046	-0.034	28.306	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.045	-0.023	27.446	-0.318	-0.318	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.026	0.032	22.758	-0.223	-0.223	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.037	-0.019	20.980	0.237	0.237	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.026	-0.005	14.790	-0.449	-0.449	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.001	0.000	19.445	0.365	0.365	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.006	-0.002	18.502	-0.626	-0.626	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.035	0.024	17.126	0.644	0.644	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.029	-0.029	19.156	0.250	0.250	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.037	0.038	21.222	0.521	0.521	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.979	0.994	22.645	11.581	11.581	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.052	-0.025	24.459	0.225	0.225	0.000	0.000	0.000	0.000
253	A	253	LYS	0	0.035	0.051	27.256	-0.237	-0.237	0.000	0.000	0.000	0.000

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