FMO DATABASE

FMODB ID: R4748

Calculation Name: 1OAF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | ascorbic acid

Ligand 3-letter code: HEM | ASC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OAF

Chain ID: A

ChEMBL ID:

UniProt ID: Q43758

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3159880.819557
FMO2-HF: Nuclear repulsion	3066482.171026
FMO2-HF: Total energy	-93398.648531
FMO2-MP2: Total energy	-93676.597814

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:SER)

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

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.
-138.632	-135.194	0.132	-1.489	-2.08	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.906

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	LYS	1	0.837	0.943	2.601	45.662	48.727	0.135	-1.445	-1.755	-0.011
4	A	4	SER	0	0.005	0.016	4.989	1.497	1.627	-0.001	-0.007	-0.121	0.000
5	A	5	TYR	0	-0.090	-0.086	4.484	0.172	0.235	-0.001	-0.010	-0.052	0.000
241	A	241	LYS	1	0.791	0.877	3.978	38.863	39.043	-0.001	-0.027	-0.152	0.000
6	A	6	PRO	0	0.009	0.022	9.629	1.581	1.581	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.023	-0.014	13.401	0.188	0.188	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.022	0.017	16.134	0.736	0.736	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.014	18.368	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.059	0.021	21.183	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.882	-0.942	23.058	-11.653	-11.653	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.020	-0.031	17.730	0.361	0.361	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.001	-0.007	17.791	-0.365	-0.365	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.876	0.935	20.171	12.440	12.440	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.025	0.019	23.074	0.282	0.282	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.038	0.022	16.865	0.184	0.184	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.893	-0.955	18.836	-15.464	-15.464	0.000	0.000	0.000	0.000
18	A	18	LYS	0	-0.102	-0.049	21.657	0.600	0.600	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.067	0.036	21.988	0.379	0.379	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.944	0.976	16.792	17.697	17.697	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.838	0.916	21.860	13.534	13.534	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.839	0.913	25.285	10.833	10.833	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.016	0.005	21.778	0.362	0.362	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.824	0.888	20.925	14.228	14.228	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.021	0.017	25.614	0.230	0.230	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.004	-0.003	27.893	0.257	0.257	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.013	-0.007	23.603	0.280	0.280	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.002	0.009	27.603	0.127	0.127	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.986	-0.989	29.406	-8.814	-8.814	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.945	0.976	30.825	9.696	9.696	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.922	0.952	30.806	9.465	9.465	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.037	0.005	28.483	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.078	0.040	24.416	-0.262	-0.262	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.067	0.035	23.907	-0.518	-0.518	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.053	-0.014	24.174	-0.303	-0.303	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.022	-0.008	22.929	-0.260	-0.260	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.033	0.024	17.684	-0.617	-0.617	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.792	0.894	19.707	11.132	11.132	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.002	0.003	21.412	-0.231	-0.231	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.007	0.007	16.833	-0.309	-0.309	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.053	0.028	16.173	-1.132	-1.132	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.018	-0.029	17.554	-0.534	-0.534	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.034	-0.017	18.370	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.005	0.001	13.521	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.052	-0.010	15.165	-0.675	-0.675	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.009	0.007	16.853	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.024	-0.003	11.700	0.338	0.338	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.886	15.958	-16.637	-16.637	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.859	0.930	11.883	22.293	22.293	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.040	-0.012	14.514	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.066	-0.059	17.652	0.479	0.479	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.853	0.923	12.527	23.924	23.924	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.012	0.004	16.539	0.218	0.218	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.039	0.012	17.885	-0.360	-0.360	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.014	0.005	15.113	-0.917	-0.917	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.025	0.020	12.366	1.422	1.422	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.001	-0.029	13.291	-0.344	-0.344	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.059	0.024	17.985	0.806	0.806	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.079	-0.049	20.907	0.462	0.462	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.003	0.017	22.155	0.637	0.637	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.895	0.947	24.165	13.017	13.017	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.033	-0.018	25.712	0.520	0.520	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.001	-0.017	28.857	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.006	0.001	29.976	0.085	0.085	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.769	-0.877	22.826	-13.816	-13.816	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.043	-0.018	27.605	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.037	-0.010	29.451	0.160	0.160	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.015	0.018	25.484	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.001	-0.012	29.698	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.001	0.002	25.625	0.043	0.043	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.016	-0.020	24.623	-0.570	-0.570	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.032	0.018	27.646	0.104	0.104	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.040	0.011	30.212	-0.188	-0.188	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.005	24.299	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.822	-0.914	28.223	-9.923	-9.923	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.076	-0.040	30.847	0.145	0.145	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.019	0.011	26.222	0.075	0.075	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.045	0.017	26.205	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.946	0.969	28.151	9.149	9.149	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.068	-0.034	29.797	0.290	0.290	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.016	0.006	23.769	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.830	-0.889	27.899	-11.074	-11.074	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.031	-0.023	29.839	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.042	0.020	27.377	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.811	0.914	23.456	12.275	12.275	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	-0.004	27.410	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.871	-0.922	29.389	-9.884	-9.884	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.046	-0.023	24.807	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.021	0.015	25.755	-0.470	-0.470	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.032	-0.017	23.829	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.018	0.002	20.081	-0.466	-0.466	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.032	0.010	18.107	0.620	0.620	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.110	-0.122	20.933	-0.174	-0.174	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.039	-0.009	16.893	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.750	-0.827	14.980	-20.612	-20.612	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.015	-0.006	16.896	-0.320	-0.320	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.039	0.000	19.710	0.301	0.301	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.008	-0.003	14.134	-0.754	-0.754	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.038	-0.008	16.224	-0.306	-0.306	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.005	-0.004	17.416	0.249	0.249	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.041	0.013	17.960	0.476	0.476	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.019	-0.006	13.712	0.039	0.039	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.017	-0.016	16.689	0.432	0.432	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.040	-0.010	20.188	0.599	0.599	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.034	0.035	16.948	0.603	0.603	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.756	-0.844	19.064	-15.007	-15.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.063	-0.044	20.464	0.583	0.583	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.063	-0.039	22.944	0.459	0.459	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.007	0.003	23.494	0.324	0.324	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.029	0.028	19.822	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.029	-0.008	14.707	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.955	-0.985	15.807	-17.028	-17.028	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.050	-0.017	10.950	-1.524	-1.524	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.056	-0.024	8.643	0.826	0.826	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.017	0.002	9.922	-1.385	-1.385	0.000	0.000	0.000	0.000
116	A	116	HIS	1	0.821	0.910	6.481	38.622	38.622	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.008	0.000	10.667	0.075	0.075	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.024	-0.013	12.769	-1.261	-1.261	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.787	0.885	10.572	24.956	24.956	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.909	-0.942	15.054	-15.267	-15.267	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.786	-0.906	18.323	-14.717	-14.717	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.890	0.958	16.275	18.636	18.636	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.013	-0.003	21.902	0.248	0.248	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.921	-0.966	24.609	-11.527	-11.527	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.031	-0.023	23.816	-0.538	-0.538	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.021	0.011	20.930	0.191	0.191	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.033	-0.019	23.364	0.405	0.405	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.805	-0.897	24.574	-10.945	-10.945	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.022	-0.019	26.264	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.806	0.895	19.563	15.065	15.065	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.010	0.011	19.810	-0.556	-0.556	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.020	0.002	20.344	0.481	0.481	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.789	-0.873	23.046	-10.319	-10.319	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.020	0.005	26.533	-0.095	-0.095	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.043	-0.055	27.485	0.166	0.166	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.833	0.926	26.466	10.871	10.871	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.070	0.027	26.309	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.018	-0.016	21.980	-0.208	-0.208	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.910	-0.938	21.287	-12.820	-12.820	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.038	0.025	21.615	-0.432	-0.432	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.024	0.019	19.315	-0.494	-0.494	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.796	0.840	17.068	14.427	14.427	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.879	-0.927	17.248	-14.473	-14.473	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.008	-0.003	18.286	-0.633	-0.633	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.045	0.010	14.184	-0.734	-0.734	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.069	0.055	13.207	-1.586	-1.586	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.760	0.869	13.620	13.270	13.270	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.027	0.022	15.683	-0.524	-0.524	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.021	0.014	12.352	-1.266	-1.266	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.058	-0.031	10.456	-1.709	-1.709	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.043	-0.017	8.302	-3.100	-3.100	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.039	-0.060	7.951	2.508	2.508	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.744	-0.883	10.819	-17.152	-17.152	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.008	0.009	9.728	2.051	2.051	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.755	-0.855	8.895	-31.752	-31.752	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.009	0.007	12.123	0.975	0.975	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	0.019	15.556	0.890	0.890	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.045	0.025	13.824	0.751	0.751	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.013	-0.026	12.156	0.704	0.704	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.051	-0.029	16.027	1.023	1.023	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.044	0.025	18.925	0.838	0.838	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.001	-0.004	19.074	0.370	0.370	0.000	0.000	0.000	0.000
163	A	163	HIS	1	0.776	0.872	20.115	13.700	13.700	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.012	-0.004	22.517	0.856	0.856	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.038	0.010	22.639	0.544	0.544	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.040	-0.045	25.592	-0.198	-0.198	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.002	-0.014	28.026	0.185	0.185	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.012	0.023	29.876	-0.210	-0.210	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.051	-0.031	31.086	0.372	0.372	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.956	0.987	33.982	8.023	8.023	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.869	-0.943	35.777	-8.849	-8.849	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.789	0.906	30.928	9.667	9.667	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.041	0.014	30.471	-0.197	-0.197	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.029	0.006	32.525	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.008	-0.017	31.712	0.190	0.190	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.860	-0.954	34.042	-8.620	-8.620	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.057	0.038	34.381	0.056	0.056	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.011	-0.011	30.922	-0.334	-0.334	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.004	-0.007	27.080	0.147	0.147	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.002	0.003	27.319	0.172	0.172	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.011	-0.020	30.576	0.321	0.321	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.024	-0.007	30.572	0.367	0.367	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.061	0.049	29.019	-0.344	-0.344	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.076	-0.065	27.891	-0.152	-0.152	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.008	0.004	26.670	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.021	-0.017	18.102	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.755	-0.845	22.836	-11.994	-11.994	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.019	-0.016	22.940	0.090	0.090	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.031	-0.048	23.903	0.262	0.262	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.083	-0.068	22.315	0.216	0.216	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.013	-0.004	19.629	0.213	0.213	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.012	0.010	25.524	0.248	0.248	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.822	-0.917	28.786	-9.288	-9.288	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.047	-0.011	25.280	0.321	0.321	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.042	-0.034	26.366	0.264	0.264	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.111	-0.041	30.054	0.388	0.388	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.007	0.000	32.807	0.331	0.331	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.859	-0.927	34.318	-9.261	-9.261	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.911	0.969	35.695	9.067	9.067	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.880	-0.946	37.114	-7.908	-7.908	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.062	-0.040	38.609	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.116	-0.040	32.754	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.030	-0.010	30.308	0.170	0.170	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.039	0.011	30.070	-0.383	-0.383	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.049	-0.014	26.545	0.335	0.335	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.031	-0.025	29.225	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.006	-0.003	24.497	-0.201	-0.201	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.701	-0.817	24.522	-12.730	-12.730	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.855	0.907	25.730	9.327	9.327	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.033	-0.009	24.738	0.093	0.093	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.007	-0.010	20.536	-0.265	-0.265	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.004	0.007	23.570	-0.132	-0.132	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.028	-0.017	26.504	0.127	0.127	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.739	-0.828	21.184	-13.711	-13.711	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.016	-0.022	22.868	-0.232	-0.232	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.030	-0.005	16.534	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.013	-0.020	17.010	-0.464	-0.464	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.845	0.935	19.952	11.074	11.074	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.015	-0.011	19.978	0.075	0.075	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.030	0.004	15.221	-0.228	-0.228	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.012	0.006	19.113	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.842	-0.915	22.209	-11.458	-11.458	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.811	0.899	15.114	19.166	19.166	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.058	-0.069	14.668	0.069	0.069	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.023	0.019	21.343	0.176	0.176	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.070	-0.025	24.552	0.415	0.415	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.889	-0.948	20.925	-14.870	-14.870	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.831	-0.919	20.930	-13.715	-13.715	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.895	-0.940	18.995	-15.383	-15.383	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.061	-0.044	16.487	-1.417	-1.417	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.034	-0.013	15.924	-1.192	-1.192	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.026	-0.006	15.725	-1.381	-1.381	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.018	-0.001	12.673	-1.411	-1.411	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.755	-0.837	11.268	-24.089	-24.089	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.033	-0.024	11.373	-1.648	-1.648	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.009	0.000	11.069	-1.049	-1.049	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.899	-0.945	6.010	-42.353	-42.353	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.026	0.014	7.369	-3.793	-3.793	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.029	0.019	9.639	-0.064	-0.064	0.000	0.000	0.000	0.000
240	A	240	GLN	0	0.000	0.002	5.977	-2.264	-2.264	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.021	0.017	6.457	1.367	1.367	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.031	-0.021	9.440	1.675	1.675	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.797	-0.871	5.329	-45.082	-45.082	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.007	0.016	8.141	-2.189	-2.189	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.008	-0.014	9.905	1.827	1.827	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.043	-0.025	9.245	1.715	1.715	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.023	-0.005	7.480	-3.646	-3.646	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.854	-0.931	7.463	-37.357	-37.357	0.000	0.000	0.000	0.000
250	A	250	ALA	-1	-0.865	-0.896	7.321	-34.991	-34.991	0.000	0.000	0.000	0.000

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