FMO DATABASE

FMODB ID: 9LQQ2

Calculation Name: 1EYS-H-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: BCL | BPH | HEM | MQ8 | CRT | PEF | BGL | LDA | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EYS

Chain ID: H

ChEMBL ID:

UniProt ID: Q93RD8

Base Structure: X-ray

Registration Date: 2025-09-02

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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2481040.418389
FMO2-HF: Nuclear repulsion	2390976.724534
FMO2-HF: Total energy	-90063.693855
FMO2-MP2: Total energy	-90329.721645

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:7:HIS)

Summations of interaction energy for fragment #1(A:7: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.
-28.746	-26.23	6.017	-2.877	-5.656	-0.014

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.923

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	9	ILE	0	-0.031	-0.006	1.989	-1.843	0.414	6.018	-2.809	-5.465	-0.014
4	A	10	ASP	-1	-0.789	-0.886	4.320	-32.951	-32.692	-0.001	-0.068	-0.191	0.000
5	A	11	ALA	0	0.051	0.004	7.849	0.366	0.366	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.014	0.028	10.395	2.038	2.038	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.019	0.004	4.856	-2.492	-2.492	0.000	0.000	0.000	0.000
8	A	14	ILE	0	-0.003	-0.006	7.641	1.294	1.294	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.018	-0.023	10.209	2.454	2.454	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.001	0.000	12.208	1.710	1.710	0.000	0.000	0.000	0.000
11	A	17	TRP	0	-0.017	-0.015	5.173	0.189	0.189	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.025	0.014	12.767	1.338	1.338	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.010	0.004	15.626	1.302	1.302	0.000	0.000	0.000	0.000
14	A	20	TRP	0	0.022	0.001	14.572	1.361	1.361	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.010	-0.002	14.853	0.816	0.816	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.001	0.010	18.224	0.924	0.924	0.000	0.000	0.000	0.000
17	A	23	PHE	0	0.010	-0.001	20.657	0.788	0.788	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.010	0.001	20.412	0.723	0.723	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.029	0.013	22.341	0.580	0.580	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.011	-0.001	24.540	0.598	0.598	0.000	0.000	0.000	0.000
21	A	27	ILE	0	0.010	0.003	25.460	0.578	0.578	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.046	-0.024	24.759	0.574	0.574	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.002	-0.002	28.265	0.357	0.357	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.043	0.020	29.785	0.373	0.373	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.841	0.899	30.347	9.422	9.422	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.832	0.917	31.780	9.472	9.472	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.791	-0.882	34.680	-8.149	-8.149	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.841	-0.910	34.751	-8.643	-8.643	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.803	0.918	34.839	8.926	8.926	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.725	0.816	38.001	8.243	8.243	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.797	-0.872	41.861	-6.617	-6.617	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.004	0.001	42.903	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	39	TYR	0	-0.004	0.009	38.054	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	40	PRO	0	-0.030	-0.041	42.434	0.014	0.014	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.042	-0.015	39.963	0.052	0.052	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.916	-0.944	44.039	-6.365	-6.365	0.000	0.000	0.000	0.000
37	A	43	SER	-1	-1.002	-0.994	45.226	-6.718	-6.718	0.000	0.000	0.000	0.000
38	A	59	PRO	1	0.857	0.909	28.981	10.138	10.138	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.788	-0.868	31.508	-8.512	-8.512	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.047	0.011	34.728	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	62	PRO	0	-0.084	-0.032	36.384	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.844	-0.919	37.631	-8.087	-8.087	0.000	0.000	0.000	0.000
43	A	64	PRO	0	-0.025	-0.007	40.412	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	65	LYS	1	0.877	0.961	39.988	7.812	7.812	0.000	0.000	0.000	0.000
45	A	66	THR	0	0.014	-0.010	43.730	0.166	0.166	0.000	0.000	0.000	0.000
46	A	67	PHE	0	-0.030	-0.016	44.837	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	68	VAL	0	0.033	0.007	49.138	0.110	0.110	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.033	0.003	52.288	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	70	PRO	0	0.027	0.008	54.553	0.043	0.043	0.000	0.000	0.000	0.000
50	A	71	HIS	0	-0.017	-0.014	57.021	0.079	0.079	0.000	0.000	0.000	0.000
51	A	72	ASN	0	-0.014	-0.009	60.495	0.009	0.009	0.000	0.000	0.000	0.000
52	A	73	GLY	0	0.015	0.018	58.092	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.024	0.014	57.583	0.053	0.053	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.087	-0.066	51.690	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	76	VAL	0	0.007	0.022	49.512	0.062	0.062	0.000	0.000	0.000	0.000
56	A	77	VAL	0	0.012	0.008	47.527	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	78	ALA	0	0.061	0.040	44.520	0.081	0.081	0.000	0.000	0.000	0.000
58	A	79	PRO	0	0.039	0.022	41.428	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.713	0.824	44.286	6.648	6.648	0.000	0.000	0.000	0.000
60	A	81	VAL	0	0.014	0.014	47.606	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.892	-0.947	49.947	-6.204	-6.204	0.000	0.000	0.000	0.000
62	A	83	ALA	0	-0.021	-0.015	52.457	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.030	0.012	52.714	0.028	0.028	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.008	0.004	54.898	0.117	0.117	0.000	0.000	0.000	0.000
65	A	86	ALA	0	-0.014	-0.006	56.793	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	87	VAL	0	0.041	0.017	55.107	0.027	0.027	0.000	0.000	0.000	0.000
67	A	88	ASN	0	-0.030	-0.013	58.374	0.085	0.085	0.000	0.000	0.000	0.000
68	A	89	ALA	0	0.003	-0.014	58.682	0.045	0.045	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.006	0.012	60.110	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	91	PRO	0	-0.011	-0.005	56.261	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.023	-0.012	56.446	0.078	0.078	0.000	0.000	0.000	0.000
72	A	93	SER	0	0.012	0.001	55.015	0.061	0.061	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.005	-0.004	55.438	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	95	ALA	0	-0.010	0.005	50.975	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.039	-0.001	47.345	0.011	0.011	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.013	0.010	47.724	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.051	-0.016	48.554	0.041	0.041	0.000	0.000	0.000	0.000
78	A	99	PRO	0	-0.006	0.009	52.167	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	100	LEU	0	0.020	-0.002	53.931	0.052	0.052	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.001	0.003	57.164	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	102	PRO	0	-0.014	-0.002	60.401	0.013	0.013	0.000	0.000	0.000	0.000
82	A	103	ASN	0	-0.007	-0.011	62.302	0.063	0.063	0.000	0.000	0.000	0.000
83	A	104	GLY	0	-0.015	-0.006	65.337	0.016	0.016	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.838	-0.926	68.091	-4.600	-4.600	0.000	0.000	0.000	0.000
85	A	106	PRO	0	0.015	-0.005	63.825	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	107	MET	0	-0.038	-0.002	64.386	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	108	LEU	0	-0.031	-0.010	66.058	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	109	SER	0	-0.044	-0.027	62.984	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.051	0.037	61.967	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	111	PHE	0	0.041	0.014	55.766	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.034	0.035	55.687	0.048	0.048	0.000	0.000	0.000	0.000
92	A	113	PRO	0	-0.031	-0.022	56.061	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.000	-0.003	57.013	0.021	0.021	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.060	-0.005	55.857	0.060	0.060	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.021	-0.050	56.054	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	117	PRO	0	0.029	0.022	53.213	0.067	0.067	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.863	-0.931	55.903	-5.204	-5.204	0.000	0.000	0.000	0.000
98	A	119	ARG	1	0.864	0.936	54.565	5.720	5.720	0.000	0.000	0.000	0.000
99	A	120	PRO	0	0.048	0.010	56.268	0.108	0.108	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.953	0.976	59.392	5.087	5.087	0.000	0.000	0.000	0.000
101	A	122	HIS	0	-0.003	-0.015	58.312	0.025	0.025	0.000	0.000	0.000	0.000
102	A	123	CYS	0	-0.023	-0.008	61.815	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.761	-0.851	57.413	-5.699	-5.699	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.041	-0.017	59.412	0.113	0.113	0.000	0.000	0.000	0.000
105	A	126	THR	0	0.009	-0.004	59.604	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.012	0.007	57.240	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	128	GLU	-1	-0.897	-0.958	60.178	-5.109	-5.109	0.000	0.000	0.000	0.000
108	A	129	GLY	0	0.009	0.009	62.628	0.040	0.040	0.000	0.000	0.000	0.000
109	A	130	LEU	0	-0.033	-0.012	63.566	0.075	0.075	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.010	-0.005	64.268	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	132	LYS	1	0.810	0.911	56.776	5.701	5.701	0.000	0.000	0.000	0.000
112	A	133	ILE	0	0.001	0.013	62.215	0.039	0.039	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.002	-0.011	64.198	0.048	0.048	0.000	0.000	0.000	0.000
114	A	135	PRO	0	0.009	0.022	68.007	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	136	MET	0	0.015	0.006	70.529	0.003	0.003	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.742	0.864	72.174	4.343	4.343	0.000	0.000	0.000	0.000
117	A	138	VAL	0	-0.019	-0.004	71.137	0.043	0.043	0.000	0.000	0.000	0.000
118	A	139	ALA	0	-0.080	-0.039	68.907	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.837	0.894	70.903	4.541	4.541	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.783	-0.867	69.545	-4.553	-4.553	0.000	0.000	0.000	0.000
121	A	142	PHE	0	-0.015	-0.014	64.662	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.016	-0.017	69.895	0.065	0.065	0.000	0.000	0.000	0.000
123	A	144	ILE	0	-0.044	-0.017	69.521	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.024	0.014	66.977	0.018	0.018	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.907	-0.956	69.110	-4.368	-4.368	0.000	0.000	0.000	0.000
126	A	147	GLY	0	-0.015	-0.004	69.991	0.058	0.058	0.000	0.000	0.000	0.000
127	A	148	ASP	-1	-0.886	-0.948	66.859	-4.789	-4.789	0.000	0.000	0.000	0.000
128	A	149	PRO	0	-0.081	-0.050	70.396	0.045	0.045	0.000	0.000	0.000	0.000
129	A	150	ASP	-1	-0.734	-0.834	71.664	-4.396	-4.396	0.000	0.000	0.000	0.000
130	A	151	PRO	0	-0.005	-0.019	69.820	0.053	0.053	0.000	0.000	0.000	0.000
131	A	152	ARG	1	0.882	0.923	72.729	4.346	4.346	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.040	0.019	75.463	0.042	0.042	0.000	0.000	0.000	0.000
133	A	154	MET	0	-0.099	-0.008	71.301	0.018	0.018	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.015	-0.020	75.758	0.015	0.015	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.015	0.014	70.895	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	157	VAL	0	-0.033	-0.016	71.689	0.061	0.061	0.000	0.000	0.000	0.000
137	A	158	GLY	0	0.056	0.025	70.211	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.062	-0.031	66.849	0.039	0.039	0.000	0.000	0.000	0.000
139	A	160	ASP	-1	-0.812	-0.892	69.071	-4.410	-4.410	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.079	-0.033	72.233	0.043	0.043	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.933	-0.965	74.166	-4.038	-4.038	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.024	-0.026	75.063	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.025	0.014	73.761	0.028	0.028	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.003	-0.004	75.767	0.034	0.034	0.000	0.000	0.000	0.000
145	A	166	THR	0	-0.071	-0.017	76.458	0.001	0.001	0.000	0.000	0.000	0.000
146	A	167	VAL	0	-0.001	0.008	72.147	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	168	SER	0	-0.007	-0.015	74.632	0.033	0.033	0.000	0.000	0.000	0.000
148	A	169	ASP	-1	-0.774	-0.915	73.340	-4.338	-4.338	0.000	0.000	0.000	0.000
149	A	170	VAL	0	-0.046	-0.034	68.315	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	171	TRP	0	-0.059	-0.034	66.617	0.006	0.006	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.013	-0.003	64.936	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.764	-0.874	59.069	-5.449	-5.449	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.870	0.922	62.510	4.773	4.773	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.025	-0.015	58.292	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	176	GLU	-1	-0.919	-0.952	54.443	-5.938	-5.938	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.000	-0.007	58.838	0.015	0.015	0.000	0.000	0.000	0.000
157	A	178	GLN	0	-0.052	-0.019	57.004	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	179	ILE	0	-0.006	-0.007	62.307	0.042	0.042	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.846	0.924	56.136	5.496	5.496	0.000	0.000	0.000	0.000
160	A	181	TYR	0	-0.048	-0.071	60.940	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.016	0.001	65.223	0.050	0.050	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.726	-0.823	68.695	-4.387	-4.387	0.000	0.000	0.000	0.000
163	A	184	VAL	0	-0.003	-0.011	70.817	0.041	0.041	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.892	-0.941	73.550	-3.970	-3.970	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.002	-0.009	74.526	0.014	0.014	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.018	-0.015	77.212	0.055	0.055	0.000	0.000	0.000	0.000
167	A	188	ALA	0	-0.028	-0.026	79.252	0.045	0.045	0.000	0.000	0.000	0.000
168	A	189	ASN	0	-0.030	-0.025	77.140	0.006	0.006	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.931	0.976	80.687	3.847	3.847	0.000	0.000	0.000	0.000
170	A	191	LYS	1	0.990	1.027	75.890	4.190	4.190	0.000	0.000	0.000	0.000
171	A	192	LYS	1	0.792	0.902	72.851	4.378	4.378	0.000	0.000	0.000	0.000
172	A	193	VAL	0	-0.010	-0.003	70.568	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	194	LEU	0	0.031	0.025	66.147	0.014	0.014	0.000	0.000	0.000	0.000
174	A	195	LEU	0	0.004	0.014	65.830	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	196	PRO	0	0.034	0.018	61.358	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	ILE	0	0.028	0.015	60.007	0.021	0.021	0.000	0.000	0.000	0.000
177	A	198	GLY	0	-0.006	0.003	58.740	0.003	0.003	0.000	0.000	0.000	0.000
178	A	199	PHE	0	-0.029	-0.018	58.637	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	200	SER	0	-0.025	-0.020	62.191	0.090	0.090	0.000	0.000	0.000	0.000
180	A	201	ARG	1	0.936	0.975	62.286	4.941	4.941	0.000	0.000	0.000	0.000
181	A	202	PHE	0	0.031	0.009	65.061	0.088	0.088	0.000	0.000	0.000	0.000
182	A	203	ASP	-1	-0.924	-0.970	67.825	-4.497	-4.497	0.000	0.000	0.000	0.000
183	A	204	LYS	1	0.929	0.949	67.128	4.794	4.794	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.946	0.965	71.992	4.267	4.267	0.000	0.000	0.000	0.000
185	A	206	ALA	0	-0.007	0.005	74.318	0.065	0.065	0.000	0.000	0.000	0.000
186	A	207	ARG	1	0.824	0.905	74.618	4.214	4.214	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.973	0.997	72.933	4.185	4.185	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.015	0.005	68.433	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.924	0.970	67.679	4.586	4.586	0.000	0.000	0.000	0.000
190	A	211	VAL	0	0.016	0.011	65.953	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	212	ASP	-1	-0.834	-0.910	62.257	-5.008	-5.008	0.000	0.000	0.000	0.000
192	A	213	ALA	0	-0.002	0.018	63.175	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	214	ILE	0	0.033	0.018	64.149	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	215	LYS	1	0.912	0.953	67.499	4.467	4.467	0.000	0.000	0.000	0.000
195	A	216	ALA	0	0.006	-0.005	71.132	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	217	ALA	0	0.017	0.004	74.039	0.008	0.008	0.000	0.000	0.000	0.000
197	A	218	HIS	0	0.058	0.038	69.612	0.008	0.008	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.061	0.011	69.708	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	220	ALA	0	-0.053	-0.020	72.302	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.045	-0.016	71.004	0.063	0.063	0.000	0.000	0.000	0.000
201	A	222	VAL	0	-0.012	0.017	67.337	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	223	PRO	0	-0.037	-0.017	65.393	0.060	0.060	0.000	0.000	0.000	0.000
203	A	224	THR	0	-0.022	-0.008	68.503	0.009	0.009	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.007	-0.001	67.675	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.027	-0.014	70.004	0.052	0.052	0.000	0.000	0.000	0.000
206	A	227	ASN	0	0.012	-0.004	70.746	0.072	0.072	0.000	0.000	0.000	0.000
207	A	228	PRO	0	-0.001	0.014	71.760	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	229	ASP	-1	-0.782	-0.890	72.497	-4.310	-4.310	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.034	-0.035	67.559	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	231	VAL	0	0.024	0.020	63.830	0.050	0.050	0.000	0.000	0.000	0.000
211	A	232	THR	0	-0.029	-0.038	63.314	-0.085	-0.085	0.000	0.000	0.000	0.000
212	A	233	LEU	0	0.021	-0.002	56.595	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	234	TYR	0	-0.051	-0.013	59.327	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	235	GLU	-1	-0.757	-0.863	61.270	-4.794	-4.794	0.000	0.000	0.000	0.000
215	A	236	GLU	-1	-0.828	-0.892	60.076	-5.324	-5.324	0.000	0.000	0.000	0.000
216	A	237	ASP	-1	-0.795	-0.857	56.509	-5.699	-5.699	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.842	0.924	59.312	5.325	5.325	0.000	0.000	0.000	0.000
218	A	239	VAL	0	-0.014	-0.003	62.234	0.038	0.038	0.000	0.000	0.000	0.000
219	A	240	CYS	0	-0.060	-0.046	58.683	0.021	0.021	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.034	0.016	58.836	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	242	TYR	0	-0.003	-0.014	59.932	0.011	0.011	0.000	0.000	0.000	0.000
222	A	243	TYR	0	-0.072	-0.064	62.385	0.056	0.056	0.000	0.000	0.000	0.000
223	A	244	ALA	0	0.001	-0.004	57.500	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	245	GLY	0	0.042	0.024	59.536	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	246	GLY	0	0.019	0.013	61.056	0.013	0.013	0.000	0.000	0.000	0.000
226	A	247	LYS	1	0.837	0.894	58.516	5.321	5.321	0.000	0.000	0.000	0.000
227	A	248	LEU	0	-0.014	0.008	57.293	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	249	TYR	0	0.017	-0.034	59.856	0.045	0.045	0.000	0.000	0.000	0.000
229	A	250	ALA	0	-0.017	0.007	63.876	0.083	0.083	0.000	0.000	0.000	0.000
230	A	251	THR	0	-0.102	-0.075	65.890	0.092	0.092	0.000	0.000	0.000	0.000
231	A	252	ALA	0	0.024	0.023	65.418	-0.070	-0.070	0.000	0.000	0.000	0.000
232	A	253	GLU	-1	-0.867	-0.947	64.756	-4.623	-4.623	0.000	0.000	0.000	0.000
233	A	254	ARG	1	0.758	0.884	62.023	4.890	4.890	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.005	0.004	60.360	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.023	0.011	59.943	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	257	PRO	0	-0.038	-0.023	57.142	-0.073	-0.073	0.000	0.000	0.000	0.000
237	A	258	LEU	0	-0.032	-0.032	57.409	0.060	0.060	0.000	0.000	0.000	0.000
238	A	259	LEU	-1	-0.941	-0.950	56.797	-5.126	-5.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)