FMO DATABASE

FMODB ID: QKGZY

Calculation Name: 1RYP-H-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RYP

Chain ID: H

ChEMBL ID:

UniProt ID: P21243

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2319131.638961
FMO2-HF: Nuclear repulsion	2240268.814995
FMO2-HF: Total energy	-78862.823966
FMO2-MP2: Total energy	-79092.095875

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:-9:LEU)

Summations of interaction energy for fragment #1(A:-9: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.
-174.072	-165.933	16.056	-9.571	-14.624	-0.094

Interaction energy analysis for fragmet #1(A:-9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.900

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	-7	LYS	1	0.953	0.962	3.382	30.209	31.700	0.024	-0.645	-0.871	0.000
4	A	-6	GLY	0	0.002	-0.004	4.728	5.415	5.543	-0.001	-0.006	-0.120	0.000
5	A	-5	GLU	-1	-0.795	-0.849	2.338	-73.419	-69.815	4.970	-3.651	-4.922	-0.042
6	A	-4	VAL	0	0.004	-0.003	4.122	-1.275	-1.029	0.000	-0.051	-0.195	0.000
7	A	-3	SER	0	-0.005	0.010	2.361	-4.502	-3.660	0.570	-0.324	-1.088	0.000
8	A	-2	LEU	0	-0.006	-0.014	4.014	4.429	4.577	0.004	-0.036	-0.117	0.000
56	A	47	GLY	0	0.057	0.028	3.656	-1.166	-1.037	0.005	-0.036	-0.099	0.000
57	A	48	SER	0	0.012	-0.028	2.232	3.138	4.175	1.552	-0.878	-1.710	-0.004
58	A	49	ALA	0	-0.010	-0.001	3.357	4.409	4.158	0.080	0.332	-0.161	0.000
60	A	51	ASP	-1	-0.757	-0.886	4.926	-48.207	-48.131	-0.001	-0.005	-0.070	0.000
103	A	94	THR	0	-0.099	-0.057	1.928	-34.496	-34.238	8.853	-4.083	-5.028	-0.047
104	A	95	ALA	0	0.037	0.021	4.197	1.100	1.531	0.000	-0.188	-0.243	-0.001
9	A	-1	GLY	0	-0.007	-0.004	5.826	2.764	2.764	0.000	0.000	0.000	0.000
10	A	1	ALA	0	-0.004	-0.001	7.228	-0.576	-0.576	0.000	0.000	0.000	0.000
11	A	2	SER	0	0.021	0.007	10.687	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	3	ILE	0	-0.046	-0.018	11.416	0.934	0.934	0.000	0.000	0.000	0.000
13	A	4	MET	0	-0.014	0.007	14.666	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	5	ALA	0	-0.001	0.011	17.691	0.122	0.122	0.000	0.000	0.000	0.000
15	A	6	VAL	0	0.022	0.009	20.449	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	7	THR	0	-0.045	-0.024	24.069	0.325	0.325	0.000	0.000	0.000	0.000
17	A	8	PHE	0	0.006	-0.005	27.180	0.119	0.119	0.000	0.000	0.000	0.000
18	A	9	LYS	1	0.904	0.968	30.496	8.000	8.000	0.000	0.000	0.000	0.000
19	A	10	ASP	-1	-0.890	-0.965	33.306	-8.349	-8.349	0.000	0.000	0.000	0.000
20	A	11	GLY	0	-0.020	-0.025	30.431	0.062	0.062	0.000	0.000	0.000	0.000
21	A	12	VAL	0	-0.030	-0.004	23.924	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	13	ILE	0	-0.042	-0.007	23.928	0.172	0.172	0.000	0.000	0.000	0.000
23	A	14	LEU	0	-0.004	0.003	18.689	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	15	GLY	0	0.051	0.007	19.267	0.578	0.578	0.000	0.000	0.000	0.000
25	A	16	ALA	0	-0.002	-0.010	15.033	-0.894	-0.894	0.000	0.000	0.000	0.000
26	A	17	ASP	-1	-0.635	-0.786	13.473	-18.218	-18.218	0.000	0.000	0.000	0.000
27	A	18	SER	0	-0.036	-0.019	14.764	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	19	ARG	1	0.856	0.945	11.006	16.943	16.943	0.000	0.000	0.000	0.000
29	A	20	THR	0	-0.005	0.004	8.487	-1.100	-1.100	0.000	0.000	0.000	0.000
30	A	21	THR	0	0.003	-0.011	6.473	0.669	0.669	0.000	0.000	0.000	0.000
31	A	22	THR	0	0.006	0.002	5.700	-2.732	-2.732	0.000	0.000	0.000	0.000
32	A	23	GLY	0	-0.003	-0.002	5.900	1.921	1.921	0.000	0.000	0.000	0.000
33	A	24	ALA	0	0.033	0.003	7.769	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	25	TYR	0	-0.019	0.010	10.437	1.140	1.140	0.000	0.000	0.000	0.000
35	A	26	ILE	0	0.013	-0.005	10.033	-1.465	-1.465	0.000	0.000	0.000	0.000
36	A	27	ALA	0	-0.003	0.007	10.021	0.939	0.939	0.000	0.000	0.000	0.000
37	A	28	ASN	0	0.033	0.013	11.812	1.653	1.653	0.000	0.000	0.000	0.000
38	A	29	ARG	1	1.014	1.004	13.099	12.091	12.091	0.000	0.000	0.000	0.000
39	A	30	VAL	0	0.014	0.016	15.768	0.471	0.471	0.000	0.000	0.000	0.000
40	A	31	THR	0	-0.002	0.013	11.411	0.306	0.306	0.000	0.000	0.000	0.000
41	A	32	ASP	-1	-0.788	-0.883	14.794	-14.135	-14.135	0.000	0.000	0.000	0.000
42	A	33	LYS	1	0.740	0.872	10.383	20.195	20.195	0.000	0.000	0.000	0.000
43	A	34	LEU	0	-0.031	0.009	13.651	-0.540	-0.540	0.000	0.000	0.000	0.000
44	A	35	THR	0	0.008	-0.002	15.115	0.224	0.224	0.000	0.000	0.000	0.000
45	A	36	ARG	1	0.877	0.931	17.269	11.366	11.366	0.000	0.000	0.000	0.000
46	A	37	VAL	0	-0.013	-0.011	18.207	-0.387	-0.387	0.000	0.000	0.000	0.000
47	A	38	HIS	0	0.030	-0.003	21.101	0.227	0.227	0.000	0.000	0.000	0.000
48	A	39	ASP	-1	-0.817	-0.886	24.783	-10.590	-10.590	0.000	0.000	0.000	0.000
49	A	40	LYS	1	0.847	0.917	26.950	9.325	9.325	0.000	0.000	0.000	0.000
50	A	41	ILE	0	0.027	0.007	21.830	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	42	TRP	0	-0.005	0.002	20.215	-0.286	-0.286	0.000	0.000	0.000	0.000
52	A	43	CYS	0	-0.034	-0.014	15.049	-0.221	-0.221	0.000	0.000	0.000	0.000
53	A	44	CYS	0	-0.018	0.004	14.773	0.319	0.319	0.000	0.000	0.000	0.000
54	A	45	ARG	1	0.871	0.935	9.860	20.705	20.705	0.000	0.000	0.000	0.000
55	A	46	SER	0	-0.013	-0.028	7.911	0.174	0.174	0.000	0.000	0.000	0.000
59	A	50	ALA	0	0.009	0.008	5.960	2.656	2.656	0.000	0.000	0.000	0.000
61	A	52	THR	0	-0.024	-0.037	7.044	4.087	4.087	0.000	0.000	0.000	0.000
62	A	53	GLN	0	-0.036	-0.010	9.084	1.640	1.640	0.000	0.000	0.000	0.000
63	A	54	ALA	0	0.047	0.028	10.833	1.389	1.389	0.000	0.000	0.000	0.000
64	A	55	ILE	0	-0.009	-0.009	9.463	1.214	1.214	0.000	0.000	0.000	0.000
65	A	56	ALA	0	0.012	-0.003	12.989	1.426	1.426	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.913	-0.954	15.027	-16.327	-16.327	0.000	0.000	0.000	0.000
67	A	58	ILE	0	-0.021	-0.009	15.354	1.094	1.094	0.000	0.000	0.000	0.000
68	A	59	VAL	0	0.007	-0.003	16.605	0.891	0.891	0.000	0.000	0.000	0.000
69	A	60	GLN	0	-0.012	-0.007	19.003	1.213	1.213	0.000	0.000	0.000	0.000
70	A	61	TYR	0	-0.014	0.004	20.860	0.823	0.823	0.000	0.000	0.000	0.000
71	A	62	HIS	0	0.027	0.005	20.298	1.059	1.059	0.000	0.000	0.000	0.000
72	A	63	LEU	0	-0.021	-0.011	22.113	0.595	0.595	0.000	0.000	0.000	0.000
73	A	64	GLU	-1	-0.938	-0.940	25.033	-10.667	-10.667	0.000	0.000	0.000	0.000
74	A	65	LEU	0	0.000	0.008	26.585	0.534	0.534	0.000	0.000	0.000	0.000
75	A	66	TYR	0	0.012	-0.004	27.390	0.415	0.415	0.000	0.000	0.000	0.000
76	A	67	THR	0	-0.031	-0.038	28.594	0.408	0.408	0.000	0.000	0.000	0.000
77	A	68	SER	0	-0.076	-0.047	30.811	0.424	0.424	0.000	0.000	0.000	0.000
78	A	69	GLN	0	-0.074	-0.027	31.575	0.036	0.036	0.000	0.000	0.000	0.000
79	A	70	TYR	0	-0.047	-0.024	30.667	0.374	0.374	0.000	0.000	0.000	0.000
80	A	71	GLY	0	0.010	0.028	33.807	0.179	0.179	0.000	0.000	0.000	0.000
81	A	72	THR	0	-0.020	-0.033	30.035	-0.253	-0.253	0.000	0.000	0.000	0.000
82	A	73	PRO	0	0.024	0.033	26.671	0.124	0.124	0.000	0.000	0.000	0.000
83	A	74	SER	0	0.080	0.047	28.453	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	75	THR	0	0.012	-0.011	23.340	-0.378	-0.378	0.000	0.000	0.000	0.000
85	A	76	GLU	-1	-0.945	-0.957	23.506	-11.852	-11.852	0.000	0.000	0.000	0.000
86	A	77	THR	0	0.003	-0.004	23.987	-0.465	-0.465	0.000	0.000	0.000	0.000
87	A	78	ALA	0	0.019	0.005	21.591	-0.481	-0.481	0.000	0.000	0.000	0.000
88	A	79	ALA	0	-0.020	-0.014	19.464	-0.885	-0.885	0.000	0.000	0.000	0.000
89	A	80	SER	0	-0.006	-0.001	19.343	-1.083	-1.083	0.000	0.000	0.000	0.000
90	A	81	VAL	0	0.025	0.016	19.328	-0.558	-0.558	0.000	0.000	0.000	0.000
91	A	82	PHE	0	0.039	-0.003	14.096	-0.946	-0.946	0.000	0.000	0.000	0.000
92	A	83	LYS	1	0.950	0.990	15.384	13.921	13.921	0.000	0.000	0.000	0.000
93	A	84	GLU	-1	-0.907	-0.948	15.774	-16.263	-16.263	0.000	0.000	0.000	0.000
94	A	85	LEU	0	-0.051	-0.018	14.333	-0.829	-0.829	0.000	0.000	0.000	0.000
95	A	86	CYS	0	-0.050	-0.039	11.482	-1.975	-1.975	0.000	0.000	0.000	0.000
96	A	87	TYR	0	-0.027	-0.010	11.399	-2.208	-2.208	0.000	0.000	0.000	0.000
97	A	88	GLU	-1	-0.911	-0.960	13.661	-18.193	-18.193	0.000	0.000	0.000	0.000
98	A	89	ASN	0	-0.054	-0.027	11.372	0.386	0.386	0.000	0.000	0.000	0.000
99	A	90	LYS	1	0.847	0.930	9.301	19.641	19.641	0.000	0.000	0.000	0.000
100	A	91	ASP	-1	-0.918	-0.950	7.509	-31.538	-31.538	0.000	0.000	0.000	0.000
101	A	92	ASN	0	-0.079	-0.039	6.521	-4.485	-4.485	0.000	0.000	0.000	0.000
102	A	93	LEU	0	-0.016	0.009	5.855	-4.024	-4.024	0.000	0.000	0.000	0.000
105	A	96	GLY	0	0.015	0.018	7.156	0.653	0.653	0.000	0.000	0.000	0.000
106	A	97	ILE	0	-0.020	0.002	9.257	0.438	0.438	0.000	0.000	0.000	0.000
107	A	98	ILE	0	-0.004	0.007	12.264	0.740	0.740	0.000	0.000	0.000	0.000
108	A	99	VAL	0	-0.001	0.005	15.629	0.186	0.186	0.000	0.000	0.000	0.000
109	A	100	ALA	0	0.020	-0.006	18.389	0.413	0.413	0.000	0.000	0.000	0.000
110	A	101	GLY	0	0.035	0.012	21.566	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	102	TYR	0	-0.059	-0.020	24.919	0.203	0.203	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.855	-0.928	28.658	-9.701	-9.701	0.000	0.000	0.000	0.000
113	A	104	ASP	-1	-0.954	-0.976	31.329	-8.112	-8.112	0.000	0.000	0.000	0.000
114	A	105	LYS	1	0.945	0.973	35.089	8.508	8.508	0.000	0.000	0.000	0.000
115	A	106	ASN	0	-0.065	-0.049	31.137	0.225	0.225	0.000	0.000	0.000	0.000
116	A	107	LYS	1	0.886	0.969	31.682	8.734	8.734	0.000	0.000	0.000	0.000
117	A	108	GLY	0	0.021	0.008	28.327	-0.195	-0.195	0.000	0.000	0.000	0.000
118	A	109	GLU	-1	-0.826	-0.894	25.855	-11.047	-11.047	0.000	0.000	0.000	0.000
119	A	110	VAL	0	0.020	-0.005	20.220	-0.341	-0.341	0.000	0.000	0.000	0.000
120	A	111	TYR	0	-0.022	-0.044	20.192	0.192	0.192	0.000	0.000	0.000	0.000
121	A	112	THR	0	-0.020	-0.005	15.396	-0.957	-0.957	0.000	0.000	0.000	0.000
122	A	113	ILE	0	0.035	0.016	13.534	0.681	0.681	0.000	0.000	0.000	0.000
123	A	114	PRO	0	-0.008	0.003	11.612	-1.934	-1.934	0.000	0.000	0.000	0.000
124	A	115	LEU	0	0.047	-0.008	5.580	0.387	0.387	0.000	0.000	0.000	0.000
125	A	116	GLY	0	-0.012	0.023	8.969	-0.975	-0.975	0.000	0.000	0.000	0.000
126	A	117	GLY	0	0.052	0.020	11.596	0.969	0.969	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.059	-0.042	13.601	1.060	1.060	0.000	0.000	0.000	0.000
128	A	119	VAL	0	0.026	-0.012	16.098	-0.588	-0.588	0.000	0.000	0.000	0.000
129	A	120	HIS	0	-0.017	0.011	17.412	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	121	LYS	1	0.903	0.967	20.646	10.847	10.847	0.000	0.000	0.000	0.000
131	A	122	LEU	0	-0.040	-0.021	20.153	0.196	0.196	0.000	0.000	0.000	0.000
132	A	123	PRO	0	0.040	0.034	24.004	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	124	TYR	0	0.010	0.010	21.400	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	125	ALA	0	0.002	0.007	17.747	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	126	ILE	0	0.019	-0.001	16.667	0.216	0.216	0.000	0.000	0.000	0.000
136	A	127	ALA	0	-0.009	-0.010	11.447	-0.530	-0.530	0.000	0.000	0.000	0.000
137	A	128	GLY	0	0.044	0.018	8.857	0.734	0.734	0.000	0.000	0.000	0.000
138	A	129	SER	0	-0.065	-0.056	7.824	0.199	0.199	0.000	0.000	0.000	0.000
139	A	130	GLY	0	0.044	0.016	9.752	0.931	0.931	0.000	0.000	0.000	0.000
140	A	131	SER	0	-0.069	-0.042	12.636	1.263	1.263	0.000	0.000	0.000	0.000
141	A	132	THR	0	0.028	-0.005	13.210	0.658	0.658	0.000	0.000	0.000	0.000
142	A	133	PHE	0	-0.042	-0.019	13.446	0.847	0.847	0.000	0.000	0.000	0.000
143	A	134	ILE	0	-0.002	0.007	17.657	0.791	0.791	0.000	0.000	0.000	0.000
144	A	135	TYR	0	0.011	0.016	15.025	0.759	0.759	0.000	0.000	0.000	0.000
145	A	136	GLY	0	0.009	0.006	20.869	0.464	0.464	0.000	0.000	0.000	0.000
146	A	137	TYR	0	-0.007	0.001	23.228	0.452	0.452	0.000	0.000	0.000	0.000
147	A	138	CYS	0	-0.006	-0.014	21.892	0.238	0.238	0.000	0.000	0.000	0.000
148	A	139	ASP	-1	-0.954	-0.976	24.256	-10.798	-10.798	0.000	0.000	0.000	0.000
149	A	140	LYS	1	0.919	0.962	26.235	10.201	10.201	0.000	0.000	0.000	0.000
150	A	141	ASN	0	-0.061	-0.033	27.656	0.634	0.634	0.000	0.000	0.000	0.000
151	A	142	PHE	0	0.004	0.012	26.397	0.172	0.172	0.000	0.000	0.000	0.000
152	A	143	ARG	1	0.828	0.883	28.507	9.189	9.189	0.000	0.000	0.000	0.000
153	A	144	GLU	-1	-0.874	-0.943	30.242	-9.894	-9.894	0.000	0.000	0.000	0.000
154	A	145	ASN	0	-0.113	-0.072	31.997	0.255	0.255	0.000	0.000	0.000	0.000
155	A	146	MET	0	0.043	0.053	29.179	0.193	0.193	0.000	0.000	0.000	0.000
156	A	147	SER	0	0.006	-0.038	33.350	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	148	LYS	1	0.873	0.916	31.109	8.808	8.808	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.880	-0.905	30.944	-8.336	-8.336	0.000	0.000	0.000	0.000
159	A	150	GLU	-1	-0.710	-0.837	31.460	-8.860	-8.860	0.000	0.000	0.000	0.000
160	A	151	THR	0	-0.031	-0.027	26.726	-0.318	-0.318	0.000	0.000	0.000	0.000
161	A	152	VAL	0	0.003	-0.006	26.844	-0.448	-0.448	0.000	0.000	0.000	0.000
162	A	153	ASP	-1	-0.854	-0.936	26.818	-9.697	-9.697	0.000	0.000	0.000	0.000
163	A	154	PHE	0	-0.015	0.000	24.311	-0.307	-0.307	0.000	0.000	0.000	0.000
164	A	155	ILE	0	0.013	-0.009	21.373	-0.479	-0.479	0.000	0.000	0.000	0.000
165	A	156	LYS	1	0.853	0.934	22.640	9.339	9.339	0.000	0.000	0.000	0.000
166	A	157	HIS	0	0.057	0.030	23.953	-0.461	-0.461	0.000	0.000	0.000	0.000
167	A	158	SER	0	-0.004	-0.012	21.350	-0.284	-0.284	0.000	0.000	0.000	0.000
168	A	159	LEU	0	-0.026	-0.031	17.311	-0.552	-0.552	0.000	0.000	0.000	0.000
169	A	160	SER	0	-0.022	-0.002	19.271	-0.382	-0.382	0.000	0.000	0.000	0.000
170	A	161	GLN	0	0.030	0.011	20.867	-0.452	-0.452	0.000	0.000	0.000	0.000
171	A	162	ALA	0	-0.034	-0.015	15.993	-0.340	-0.340	0.000	0.000	0.000	0.000
172	A	163	ILE	0	-0.035	-0.029	16.000	-0.823	-0.823	0.000	0.000	0.000	0.000
173	A	164	LYS	1	0.917	0.983	17.185	11.039	11.039	0.000	0.000	0.000	0.000
174	A	165	TRP	0	-0.040	-0.018	17.534	0.320	0.320	0.000	0.000	0.000	0.000
175	A	166	ASP	-1	-0.728	-0.797	10.893	-22.466	-22.466	0.000	0.000	0.000	0.000
176	A	167	GLY	0	0.036	0.020	13.148	0.274	0.274	0.000	0.000	0.000	0.000
177	A	168	SER	0	-0.109	-0.063	7.932	-0.348	-0.348	0.000	0.000	0.000	0.000
178	A	169	SER	0	-0.034	-0.025	10.052	-0.885	-0.885	0.000	0.000	0.000	0.000
179	A	170	GLY	0	0.026	-0.010	12.894	0.692	0.692	0.000	0.000	0.000	0.000
180	A	171	GLY	0	-0.049	-0.019	15.897	-0.467	-0.467	0.000	0.000	0.000	0.000
181	A	172	VAL	0	-0.009	-0.001	18.220	0.657	0.657	0.000	0.000	0.000	0.000
182	A	173	ILE	0	0.024	0.024	18.844	-0.725	-0.725	0.000	0.000	0.000	0.000
183	A	174	ARG	1	0.824	0.893	17.663	14.438	14.438	0.000	0.000	0.000	0.000
184	A	175	MET	0	-0.010	-0.009	20.406	-0.262	-0.262	0.000	0.000	0.000	0.000
185	A	176	VAL	0	-0.034	-0.015	21.200	0.226	0.226	0.000	0.000	0.000	0.000
186	A	177	VAL	0	0.003	0.015	23.722	-0.178	-0.178	0.000	0.000	0.000	0.000
187	A	178	LEU	0	-0.004	0.004	24.337	0.168	0.168	0.000	0.000	0.000	0.000
188	A	179	THR	0	0.037	0.015	27.970	0.147	0.147	0.000	0.000	0.000	0.000
189	A	180	ALA	0	0.071	0.039	31.635	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	181	ALA	0	-0.027	-0.015	34.889	0.033	0.033	0.000	0.000	0.000	0.000
191	A	182	GLY	0	0.003	0.000	32.616	0.131	0.131	0.000	0.000	0.000	0.000
192	A	183	VAL	0	-0.010	-0.004	26.222	-0.206	-0.206	0.000	0.000	0.000	0.000
193	A	184	GLU	-1	-0.813	-0.875	28.298	-9.046	-9.046	0.000	0.000	0.000	0.000
194	A	185	ARG	1	0.831	0.899	19.676	12.586	12.586	0.000	0.000	0.000	0.000
195	A	186	LEU	0	0.006	0.007	24.965	0.362	0.362	0.000	0.000	0.000	0.000
196	A	187	ILE	0	-0.050	-0.034	22.955	-0.622	-0.622	0.000	0.000	0.000	0.000
197	A	188	PHE	0	0.040	0.026	23.851	0.402	0.402	0.000	0.000	0.000	0.000
198	A	189	TYR	0	0.023	-0.009	23.601	-0.643	-0.643	0.000	0.000	0.000	0.000
199	A	190	PRO	0	0.032	0.008	22.085	0.198	0.198	0.000	0.000	0.000	0.000
200	A	191	ASP	-1	-0.906	-0.947	24.526	-9.667	-9.667	0.000	0.000	0.000	0.000
201	A	192	GLU	-1	-0.936	-0.952	27.627	-9.412	-9.412	0.000	0.000	0.000	0.000
202	A	193	TYR	0	-0.040	-0.061	20.253	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	194	GLU	-1	-0.952	-0.986	22.464	-11.839	-11.839	0.000	0.000	0.000	0.000
204	A	195	GLN	0	-0.113	-0.058	25.530	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	196	LEU	-1	-0.962	-0.954	26.402	-9.671	-9.671	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:LEU)