FMO DATABASE

FMODB ID: ZLYRN

Calculation Name: 2X27-X-Xray547

Preferred Name:

Target Type:

Ligand Name: (hydroxyethyloxy)tri(ethyloxy)octane | nickel (ii) ion

Ligand 3-letter code: C8E | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X27

Chain ID: X

ChEMBL ID:

UniProt ID: Q9HWW1

Base Structure: X-ray

Registration Date: 2025-10-04

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2262191.709671
FMO2-HF: Nuclear repulsion	2180925.318479
FMO2-HF: Total energy	-81266.391192
FMO2-MP2: Total energy	-81503.390285

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:ASP)

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

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.
-17.823	-14.848	4.486	-3.465	-3.996	0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.042

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	GLN	0	0.014	0.006	3.868	8.457	10.440	-0.013	-0.889	-1.081	-0.002
6	A	6	LYS	1	0.888	0.957	2.028	-47.537	-46.889	4.500	-2.550	-2.597	0.040
161	A	161	GLU	-1	-0.858	-0.919	4.881	12.330	12.439	-0.001	-0.002	-0.106	0.000
211	A	211	HIS	0	0.047	0.008	4.614	0.614	0.849	0.000	-0.024	-0.212	0.000
4	A	4	GLY	0	0.023	0.013	6.389	1.209	1.209	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.026	-0.025	7.184	2.980	2.980	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.004	-0.011	8.498	0.250	0.250	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.021	0.021	8.788	1.122	1.122	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.803	-0.917	7.270	11.931	11.931	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.022	-0.016	10.007	-1.410	-1.410	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.002	-0.012	11.691	0.751	0.751	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.019	0.011	14.535	-0.506	-0.506	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.809	0.847	16.558	-2.079	-2.079	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.009	0.008	19.555	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.010	-0.013	22.648	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.028	0.003	25.345	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.047	0.018	28.330	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.039	-0.029	30.041	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.020	-0.003	33.408	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.865	-0.969	35.648	0.449	0.449	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.042	-0.020	38.133	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.928	-0.946	40.336	0.337	0.337	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.861	-0.917	42.139	0.350	0.350	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.063	-0.033	44.974	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.020	-0.018	47.818	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.089	-0.042	50.526	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.820	-0.913	53.546	0.213	0.213	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.006	0.009	55.694	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.861	0.933	57.443	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.045	0.026	59.510	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.756	-0.878	62.374	0.213	0.213	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.046	-0.019	61.031	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.011	-0.012	61.831	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.947	0.975	57.206	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.006	0.004	61.019	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.869	0.943	60.686	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.031	0.018	59.072	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.088	-0.042	58.035	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.958	0.970	52.030	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.021	-0.018	51.171	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.019	-0.009	48.772	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.040	-0.029	43.487	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.809	-0.882	44.248	0.443	0.443	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.029	0.019	39.039	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.775	-0.867	38.205	0.631	0.631	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.084	-0.044	32.935	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.019	0.022	32.889	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.043	-0.015	26.266	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.046	0.013	27.389	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	-0.037	23.916	0.107	0.107	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.010	0.011	20.620	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.015	-0.013	19.324	0.231	0.231	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.030	0.016	15.547	-0.253	-0.253	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.027	-0.007	13.395	0.447	0.447	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.018	0.006	11.721	-0.690	-0.690	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.000	0.001	13.131	0.295	0.295	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.012	-0.020	13.800	-0.247	-0.247	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.838	-0.918	9.626	1.921	1.921	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.793	0.886	12.056	0.324	0.324	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.025	-0.008	15.163	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.067	0.034	15.936	0.334	0.334	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.042	-0.019	17.374	-0.298	-0.298	0.000	0.000	0.000	0.000
63	A	63	GLU	0	-0.049	-0.064	19.208	0.324	0.324	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.016	0.012	21.430	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.017	0.005	23.410	0.158	0.158	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.000	-0.012	25.986	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.032	0.013	28.050	0.039	0.039	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.054	-0.037	30.275	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.035	-0.037	32.812	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.027	0.022	32.385	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.078	-0.053	37.638	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.026	0.017	39.382	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.025	-0.027	43.604	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.002	0.005	47.208	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.797	-0.914	49.173	0.307	0.307	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.032	-0.022	52.048	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.844	0.903	53.148	-0.281	-0.281	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.036	0.039	57.380	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.023	-0.022	60.107	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.034	0.017	62.543	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.026	0.013	59.386	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.023	0.018	61.465	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.041	-0.027	61.040	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.773	-0.887	57.538	0.254	0.254	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.006	0.005	55.306	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.846	0.921	50.097	-0.376	-0.376	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.080	-0.027	52.896	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.003	-0.029	50.896	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.797	-0.857	46.882	0.405	0.405	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.027	-0.016	43.542	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.822	0.908	40.844	-0.529	-0.529	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.020	-0.003	36.718	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	-0.001	33.601	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.055	0.041	32.438	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.045	-0.005	30.343	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.038	-0.002	28.691	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.042	-0.015	24.822	0.116	0.116	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.005	0.000	24.205	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	-0.007	21.550	0.152	0.152	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.030	0.000	19.045	0.169	0.169	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.011	-0.009	19.189	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.047	0.002	15.116	0.078	0.078	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.007	-0.007	16.048	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.025	0.005	14.192	-0.325	-0.325	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.083	0.076	11.694	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.027	0.010	8.907	-0.646	-0.646	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.101	-0.063	9.224	-1.595	-1.595	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.006	-0.016	6.320	0.745	0.745	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.051	-0.027	8.365	0.048	0.048	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.083	0.040	11.409	0.772	0.772	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.031	0.002	12.214	0.453	0.453	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.037	-0.025	11.543	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.024	0.007	15.387	0.161	0.161	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.000	-0.008	18.055	0.069	0.069	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.015	0.015	20.093	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.010	-0.002	22.505	0.082	0.082	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.017	-0.009	24.631	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.001	-0.009	26.791	0.082	0.082	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.017	0.011	28.935	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.045	0.038	30.805	0.039	0.039	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.089	-0.057	33.118	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.003	-0.036	34.601	0.047	0.047	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.057	-0.030	37.255	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.025	-0.014	39.694	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.034	-0.015	38.541	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.836	-0.912	44.307	0.533	0.533	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.785	-0.888	46.357	0.437	0.437	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.894	-0.931	48.740	0.359	0.359	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.026	-0.016	51.051	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.061	0.026	54.203	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.003	-0.016	55.479	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.020	0.005	58.451	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.752	0.873	56.803	-0.280	-0.280	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.883	0.936	54.408	-0.350	-0.350	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.029	-0.012	60.442	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.017	-0.010	61.881	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.043	0.021	63.494	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.005	0.000	58.184	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.029	58.047	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.026	-0.028	55.058	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.004	0.020	50.143	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.824	0.904	48.747	-0.409	-0.409	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.030	0.019	45.233	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.068	-0.023	45.535	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.772	-0.842	41.387	0.564	0.564	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.017	0.014	39.052	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.063	-0.047	34.079	0.051	0.051	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.055	0.052	36.324	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.093	-0.042	32.641	0.048	0.048	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.031	0.016	30.213	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.028	-0.020	29.122	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.747	-0.826	23.244	1.275	1.275	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.017	-0.013	24.876	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.048	0.025	22.762	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.059	-0.029	19.063	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.704	-0.784	15.143	2.641	2.641	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.039	-0.031	15.621	-0.258	-0.258	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.058	-0.007	8.704	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.015	-0.018	12.614	-0.526	-0.526	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.006	0.001	10.097	0.467	0.467	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.816	0.907	5.308	-12.351	-12.351	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.041	0.029	9.075	-0.626	-0.626	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.014	-0.009	12.401	0.043	0.043	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.024	0.009	14.643	-0.142	-0.142	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.031	-0.044	17.772	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.006	0.000	20.135	-0.155	-0.155	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.016	-0.005	22.933	0.031	0.031	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.003	0.002	25.006	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.038	-0.046	24.641	0.024	0.024	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.033	-0.009	29.947	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.061	-0.047	30.002	0.049	0.049	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.806	-0.886	34.510	0.438	0.438	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.085	-0.049	35.514	0.037	0.037	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.779	-0.876	39.512	0.377	0.377	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.090	-0.064	43.229	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.830	0.907	45.358	-0.356	-0.356	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.046	0.038	48.940	0.012	0.012	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.104	-0.062	50.526	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.047	0.014	53.518	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.011	0.010	56.330	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.030	0.031	59.759	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.018	0.003	61.252	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.049	0.001	63.194	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.084	-0.022	66.081	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.006	-0.001	65.731	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.015	-0.012	68.476	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.010	0.008	62.966	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.043	-0.024	64.082	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.816	0.890	59.205	-0.249	-0.249	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.052	0.008	56.912	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.877	0.924	55.075	-0.270	-0.270	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.023	-0.006	51.897	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.857	-0.905	49.778	0.320	0.320	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.011	-0.026	46.025	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.784	-0.871	44.315	0.348	0.348	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.058	-0.051	40.539	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.758	-0.878	39.159	0.432	0.432	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.050	-0.006	35.898	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.010	0.014	33.173	0.035	0.035	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.034	-0.022	30.771	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.015	-0.007	29.925	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.014	0.002	23.364	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.005	-0.007	24.872	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.006	-0.002	23.197	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.040	-0.016	18.640	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.062	0.024	16.810	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.084	-0.041	11.116	0.108	0.108	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.836	0.933	7.407	-8.950	-8.950	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.069	-0.040	9.417	0.974	0.974	0.000	0.000	0.000	0.000
212	A	212	ALA	-1	-0.951	-0.956	6.781	6.694	6.694	0.000	0.000	0.000	0.000

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