FMO DATABASE

FMODB ID: 9LZQ2

Calculation Name: 1OFW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: heme c | acetate ion

Ligand 3-letter code: HEC | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OFW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RN68

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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3590807.07532
FMO2-HF: Nuclear repulsion	3473483.521743
FMO2-HF: Total energy	-117323.553577
FMO2-MP2: Total energy	-117645.12289

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:ALA)

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

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.
-51.45	-46.796	1.745	-3.273	-3.125	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.898

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	LEU	0	-0.004	-0.008	2.326	-27.602	-23.914	1.681	-2.891	-2.478	-0.034
4	A	4	GLU	-1	-0.794	-0.878	5.024	-26.980	-26.879	-0.001	-0.006	-0.093	0.000
164	A	164	LEU	0	-0.066	-0.036	2.863	-3.154	-2.289	0.065	-0.376	-0.554	-0.004
5	A	5	PRO	0	0.011	0.007	7.214	1.383	1.383	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.053	-0.045	10.180	0.230	0.230	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.898	-0.938	13.690	-18.321	-18.321	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.130	-0.103	16.972	0.858	0.858	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.014	0.017	16.448	0.843	0.843	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.015	0.008	16.969	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.023	0.011	13.354	-1.274	-1.274	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.027	-0.021	9.301	0.742	0.742	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.046	-0.038	10.346	0.705	0.705	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.010	0.019	12.030	-0.311	-0.311	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.008	-0.002	14.504	0.612	0.612	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.029	-0.018	16.669	0.713	0.713	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.042	0.018	18.632	0.232	0.232	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.029	-0.018	22.850	0.309	0.309	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.015	0.006	25.130	0.310	0.310	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.012	-0.017	27.843	0.216	0.216	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.903	-0.936	31.639	-9.622	-9.622	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.881	0.951	34.320	8.453	8.453	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.030	0.015	33.267	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.016	0.001	30.289	0.321	0.321	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.042	0.029	30.338	-0.353	-0.353	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.927	0.952	30.840	8.816	8.816	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.011	0.020	27.488	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.024	-0.008	28.051	-0.210	-0.210	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.005	-0.003	27.164	0.201	0.201	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.002	0.008	25.555	0.075	0.075	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.978	0.990	20.130	14.987	14.987	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.021	0.006	19.223	0.235	0.235	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.038	-0.003	18.962	-0.294	-0.294	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.006	0.005	12.309	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.014	0.000	15.233	-0.260	-0.260	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.040	0.011	10.376	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.042	0.010	13.756	2.084	2.084	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.015	0.023	9.913	1.367	1.367	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.056	-0.041	12.056	1.028	1.028	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.061	-0.045	15.114	2.036	2.036	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.707	-0.831	16.472	-18.327	-18.327	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.824	0.906	12.137	24.625	24.625	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.868	0.941	18.391	14.676	14.676	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.056	-0.031	21.033	0.730	0.730	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.872	-0.923	23.416	-12.471	-12.471	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.004	0.009	25.299	-0.214	-0.214	0.000	0.000	0.000	0.000
47	A	47	CYS	0	0.072	0.029	23.982	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.853	-0.920	25.368	-10.296	-10.296	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.083	-0.049	26.819	0.441	0.441	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.077	-0.045	24.517	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.005	0.007	21.897	0.596	0.596	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.017	-0.017	27.296	0.495	0.495	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.044	-0.063	30.920	0.262	0.262	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.038	0.031	30.693	0.305	0.305	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.889	-0.905	29.272	-10.442	-10.442	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.027	-0.004	23.794	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.004	-0.004	24.155	-0.513	-0.513	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.020	0.008	22.694	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	59	CYS	0	0.045	0.012	24.215	0.394	0.394	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.015	0.006	24.853	0.437	0.437	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.012	0.004	27.039	0.460	0.460	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.005	0.001	29.413	0.494	0.494	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.067	-0.046	29.813	0.246	0.246	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.061	0.022	29.870	-0.366	-0.366	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.060	-0.035	29.838	0.191	0.191	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.857	-0.936	32.289	-9.358	-9.358	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.009	0.015	34.747	0.258	0.258	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.849	0.916	33.221	9.778	9.778	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	0.005	37.365	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.790	-0.903	35.159	-8.887	-8.887	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.032	34.907	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.069	-0.055	35.500	0.078	0.078	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.027	-0.013	38.000	0.140	0.140	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.076	-0.022	33.836	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.081	0.036	33.912	-0.276	-0.276	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.020	0.009	26.237	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.878	-0.923	29.452	-10.172	-10.172	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.866	0.935	31.000	8.658	8.658	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.020	0.005	29.735	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	MET	0	0.009	0.002	25.180	-0.455	-0.455	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.840	0.881	26.752	10.916	10.916	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.017	0.016	30.126	0.240	0.240	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.037	0.027	32.439	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.033	0.022	34.386	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.011	-0.001	32.320	0.198	0.198	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.008	0.011	36.949	0.063	0.063	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.994	1.002	39.008	7.728	7.728	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.914	0.950	37.533	8.738	8.738	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.032	-0.017	40.750	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.961	0.975	42.508	7.182	7.182	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.049	0.027	38.812	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.002	-0.001	33.270	0.242	0.242	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.032	35.315	0.313	0.313	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.011	0.013	31.942	-0.168	-0.168	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.001	0.007	27.294	0.247	0.247	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.011	-0.003	28.341	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.005	-0.007	23.602	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.035	-0.008	25.521	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.005	0.005	28.131	-0.080	-0.080	0.000	0.000	0.000	0.000
100	A	100	CYS	0	0.083	0.049	25.698	0.114	0.114	0.000	0.000	0.000	0.000
101	A	101	HIS	1	0.894	0.942	21.842	13.535	13.535	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.780	-0.878	26.809	-9.442	-9.442	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.061	-0.030	30.003	0.045	0.045	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.028	0.022	25.361	-0.156	-0.156	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.066	-0.056	28.616	0.156	0.156	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.879	0.929	30.530	9.447	9.447	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.858	-0.915	32.096	-9.505	-9.505	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.723	0.849	24.325	12.297	12.297	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.926	0.960	31.663	8.604	8.604	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.844	-0.926	28.301	-10.717	-10.717	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.078	-0.019	28.389	-0.215	-0.215	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.046	0.023	31.191	0.152	0.152	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.010	0.009	34.708	0.237	0.237	0.000	0.000	0.000	0.000
114	A	114	CYS	0	0.008	-0.014	32.479	0.239	0.239	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.012	-0.023	29.586	0.330	0.330	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	0.027	34.695	0.094	0.094	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.082	-0.035	37.738	0.245	0.245	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.013	0.003	32.985	0.080	0.080	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.020	-0.012	36.419	0.135	0.135	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.032	-0.012	31.929	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.954	0.958	31.609	9.924	9.924	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.801	0.895	30.158	10.093	10.093	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.771	-0.881	29.088	-10.707	-10.707	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.857	-0.940	27.799	-10.984	-10.984	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.033	-0.004	25.013	-0.520	-0.520	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.005	0.000	24.152	-0.528	-0.528	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.020	-0.017	24.709	-0.274	-0.274	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.002	-0.003	21.997	-0.426	-0.426	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.041	-0.021	20.146	-0.762	-0.762	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.045	-0.015	19.216	-0.631	-0.631	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.069	-0.050	19.518	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.035	0.008	15.557	0.695	0.695	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.039	-0.006	15.010	-0.788	-0.788	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.018	-0.011	12.564	1.343	1.343	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.036	-0.041	14.684	0.916	0.916	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.040	-0.033	12.739	1.537	1.537	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.044	0.005	15.612	0.184	0.184	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.006	-0.018	17.239	0.723	0.723	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.018	-0.003	20.414	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.820	-0.907	22.749	-13.264	-13.264	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.009	-0.004	15.583	0.157	0.157	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.009	0.012	20.764	-0.277	-0.277	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.059	-0.040	22.681	0.459	0.459	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.974	0.989	21.756	14.227	14.227	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.015	0.006	21.771	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.059	-0.037	22.418	0.145	0.145	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.018	-0.021	25.971	0.385	0.385	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.012	0.019	24.609	0.233	0.233	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.033	-0.023	24.399	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.075	-0.019	17.241	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.026	0.013	17.420	0.079	0.079	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.040	0.006	16.252	-0.759	-0.759	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.075	0.040	12.587	-1.100	-1.100	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.861	-0.934	12.134	-20.617	-20.617	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.030	-0.014	13.443	-1.721	-1.721	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.869	-0.949	10.335	-26.295	-26.295	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.026	-0.001	8.545	-3.661	-3.661	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.004	0.007	9.031	-1.892	-1.892	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.014	0.017	11.034	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.006	-0.008	5.545	-0.848	-0.848	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.820	-0.886	6.813	-28.753	-28.753	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.005	-0.026	8.117	1.614	1.614	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.049	-0.036	7.476	1.008	1.008	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	0.022	7.032	1.305	1.305	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.077	-0.024	10.562	4.110	4.110	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.936	0.955	12.098	18.114	18.114	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.018	0.017	14.870	0.535	0.535	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.061	-0.023	17.457	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.892	-0.944	20.199	-14.780	-14.780	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.032	-0.010	22.771	0.494	0.494	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.007	-0.016	26.363	0.025	0.025	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.044	0.020	29.337	0.190	0.190	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.050	0.009	30.557	0.341	0.341	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.056	-0.031	33.514	0.482	0.482	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.001	0.002	31.754	0.252	0.252	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.030	0.035	35.634	0.159	0.159	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.025	0.007	37.549	0.052	0.052	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.030	0.009	40.235	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.851	0.914	41.581	6.488	6.488	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.005	-0.006	43.677	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.008	-0.005	46.328	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.031	-0.015	46.626	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.852	-0.945	50.835	-5.955	-5.955	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.039	-0.017	53.198	0.107	0.107	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.052	-0.034	53.986	0.050	0.050	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.022	0.004	57.071	0.040	0.040	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.818	-0.901	58.755	-5.021	-5.021	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.853	0.918	61.256	5.102	5.102	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.015	-0.006	57.393	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.830	-0.908	57.560	-5.469	-5.469	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.003	-0.016	53.846	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.049	-0.016	49.732	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.029	0.018	49.576	-0.121	-0.121	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.066	0.041	40.932	-0.103	-0.103	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.059	0.017	42.685	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.021	0.007	38.199	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.902	0.956	36.462	8.262	8.262	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.964	0.997	36.638	7.511	7.511	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.018	-0.016	37.112	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.042	0.026	32.467	-0.179	-0.179	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.016	-0.023	32.329	-0.353	-0.353	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.055	-0.018	32.095	-0.230	-0.230	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.040	-0.034	32.633	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.025	0.011	27.721	-0.118	-0.118	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.841	-0.902	27.647	-11.673	-11.673	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.891	0.944	27.782	9.179	9.179	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.003	0.001	25.970	-0.141	-0.141	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.840	0.927	23.535	11.689	11.689	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.850	-0.920	20.322	-15.241	-15.241	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.850	-0.903	19.811	-14.516	-14.516	0.000	0.000	0.000	0.000
212	A	212	LYS	1	1.002	0.985	14.226	19.648	19.648	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.017	0.006	18.684	-0.286	-0.286	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.002	-0.014	21.388	0.282	0.282	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.054	-0.042	17.528	-0.648	-0.648	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.001	0.020	18.416	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.017	-0.025	19.774	0.256	0.256	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.058	-0.026	23.390	0.965	0.965	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.006	0.006	22.371	0.360	0.360	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.938	0.953	23.593	12.294	12.294	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.066	0.051	25.540	0.119	0.119	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.828	-0.932	27.255	-10.464	-10.464	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.060	-0.016	27.049	0.422	0.422	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.041	0.019	27.689	0.286	0.286	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.020	0.000	31.404	0.272	0.272	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.000	-0.001	33.694	0.304	0.304	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.042	-0.032	33.533	0.045	0.045	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.042	-0.018	35.631	0.151	0.151	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.008	0.005	38.023	0.318	0.318	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.053	0.032	38.097	-0.204	-0.204	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.863	0.907	38.815	7.878	7.878	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.002	0.024	39.245	0.161	0.161	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.015	-0.007	37.006	-0.218	-0.218	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.021	0.004	30.797	0.092	0.092	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.031	0.008	34.819	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.022	0.009	33.489	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.054	-0.023	37.031	0.127	0.127	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.002	0.019	38.914	0.088	0.088	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.021	0.014	41.068	0.176	0.176	0.000	0.000	0.000	0.000
240	A	240	LYS	1	1.004	0.994	44.377	6.421	6.421	0.000	0.000	0.000	0.000
241	A	241	CYS	0	0.074	0.034	45.716	0.048	0.048	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.028	0.011	47.307	0.045	0.045	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.049	-0.028	48.276	0.135	0.135	0.000	0.000	0.000	0.000
244	A	244	CYS	0	-0.064	-0.022	46.955	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.032	-0.013	46.930	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.064	0.017	51.066	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.919	0.953	54.870	5.250	5.250	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.834	-0.904	57.107	-5.259	-5.259	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.005	0.005	57.628	-0.118	-0.118	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.766	-0.862	54.545	-5.810	-5.810	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.931	0.944	56.347	5.149	5.149	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.009	0.016	56.600	0.024	0.024	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.087	-0.053	51.549	-0.209	-0.209	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.046	0.016	52.777	-0.071	-0.071	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.003	0.008	49.842	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.809	0.895	48.647	6.303	6.303	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.011	0.013	48.423	0.133	0.133	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.045	0.022	51.423	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.008	-0.012	50.262	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.002	0.003	51.313	-0.077	-0.077	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.033	0.015	51.842	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.026	-0.005	47.836	-0.131	-0.131	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.016	-0.006	46.936	-0.209	-0.209	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.034	0.020	47.169	-0.230	-0.230	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.014	-0.003	46.824	-0.101	-0.101	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.043	-0.010	41.734	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	267	CYS	0	-0.058	-0.036	42.710	-0.189	-0.189	0.000	0.000	0.000	0.000
268	A	268	MET	0	0.005	0.004	43.799	-0.107	-0.107	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.011	0.020	43.202	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.035	-0.008	38.475	-0.210	-0.210	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.032	-0.012	40.191	-0.235	-0.235	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.961	0.982	42.431	7.039	7.039	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.005	0.008	39.348	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.049	-0.011	34.669	-0.247	-0.247	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.894	-0.941	38.477	-8.158	-8.158	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.056	-0.019	40.855	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.013	-0.003	42.908	0.180	0.180	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.898	0.948	45.597	6.696	6.696	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.015	-0.014	45.645	-0.131	-0.131	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.992	0.992	47.221	6.279	6.279	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.852	-0.940	47.969	-6.669	-6.669	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.003	-0.007	50.614	0.053	0.053	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.818	-0.860	51.964	-5.962	-5.962	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.032	-0.021	53.231	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.019	-0.009	55.028	0.086	0.086	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.092	-0.086	49.415	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.034	-0.014	49.398	-0.141	-0.141	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.006	0.003	50.890	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.929	0.979	54.089	5.483	5.483	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.018	0.001	57.083	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.037	-0.015	60.537	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	292	PRO	-1	-0.940	-0.952	62.753	-4.807	-4.807	0.000	0.000	0.000	0.000

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