FMO DATABASE

FMODB ID: KVYM3

Calculation Name: 5DE0-C-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DE0

Chain ID: C

ChEMBL ID:

UniProt ID: Q9KQ59

Base Structure: X-ray

Registration Date: 2025-10-05

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4291766.894817
FMO2-HF: Nuclear repulsion	4177077.984851
FMO2-HF: Total energy	-114688.909966
FMO2-MP2: Total energy	-115025.857371

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-388.64	-379.969	1.389	-3.916	-6.143	-0.035

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.813 / q_NPA : 1.899

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	5	GLN	0	0.021	0.006	2.854	-9.854	-6.499	0.262	-1.728	-1.889	-0.014
7	A	9	LEU	0	0.001	0.002	3.851	1.307	1.498	-0.001	-0.032	-0.158	0.000
157	A	159	LEU	0	-0.073	-0.018	4.721	-3.267	-3.187	-0.001	-0.003	-0.075	0.000
165	A	167	GLY	0	-0.112	-0.073	2.519	-22.938	-21.398	0.174	-0.824	-0.889	-0.009
166	A	168	GLY	0	0.020	0.007	3.604	-5.848	-5.790	-0.001	-0.020	-0.037	0.000
288	A	290	SER	0	0.018	0.014	2.771	-4.752	-4.114	0.103	-0.258	-0.484	-0.002
289	A	291	GLN	0	-0.060	-0.066	2.718	10.007	12.548	0.854	-1.026	-2.369	-0.010
290	A	292	VAL	0	-0.020	0.005	4.216	6.375	6.643	-0.001	-0.025	-0.242	0.000
4	A	6	THR	0	0.040	0.014	4.921	0.435	0.435	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.006	0.009	6.223	0.685	0.685	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.019	0.012	7.557	2.126	2.126	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.002	0.008	6.916	3.881	3.881	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.804	-0.899	9.437	-37.132	-37.132	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.032	0.029	13.107	-0.959	-0.959	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.034	0.024	15.139	1.779	1.779	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.096	-0.039	16.601	1.039	1.039	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.002	0.000	19.244	1.832	1.832	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.035	0.012	17.988	-2.009	-2.009	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.025	-0.007	18.068	1.747	1.747	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.001	-0.027	17.552	-1.768	-1.768	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.001	0.004	19.641	1.912	1.912	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.004	0.004	20.367	-1.562	-1.562	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.018	0.004	20.797	1.204	1.204	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.826	0.895	23.463	22.325	22.325	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.015	-0.011	22.479	0.314	0.314	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.795	0.879	25.824	20.493	20.493	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.091	-0.050	28.407	1.173	1.173	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.004	-0.022	27.131	-0.553	-0.553	0.000	0.000	0.000	0.000
25	A	27	HIS	0	0.078	0.038	23.449	-0.647	-0.647	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.048	0.028	21.982	-1.251	-1.251	0.000	0.000	0.000	0.000
27	A	29	HIS	0	-0.014	-0.011	21.606	-0.998	-0.998	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.039	0.021	21.214	-1.068	-1.068	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.010	0.011	15.605	-1.414	-1.414	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.032	-0.017	17.074	-1.566	-1.566	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.019	0.014	17.610	-1.382	-1.382	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.014	-0.019	16.099	-1.492	-1.492	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.796	0.892	13.062	35.437	35.437	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.023	0.024	13.101	-2.758	-2.758	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.004	0.013	13.803	-0.331	-0.331	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.012	-0.022	8.871	-0.346	-0.346	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.010	0.016	11.040	-0.772	-0.772	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.007	0.013	13.251	1.404	1.404	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.003	-0.012	11.195	1.213	1.213	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.888	-0.919	10.272	-47.762	-47.762	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.951	-0.974	12.715	-28.134	-28.134	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.032	-0.028	16.336	1.990	1.990	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.044	-0.041	12.013	2.940	2.940	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.104	-0.057	13.261	3.286	3.286	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.020	-0.009	16.582	1.662	1.662	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.074	-0.020	18.504	2.353	2.353	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.060	0.024	17.006	-1.391	-1.391	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.000	0.003	16.291	1.308	1.308	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.007	0.018	16.527	0.632	0.632	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.980	-0.989	12.420	-38.040	-38.040	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.017	0.012	12.866	-0.931	-0.931	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.038	-0.017	9.205	-3.572	-3.572	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.039	-0.005	9.804	3.702	3.702	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.077	-0.035	9.289	-7.718	-7.718	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.039	0.024	10.850	4.141	4.141	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.001	-0.006	12.055	-3.747	-3.747	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.032	0.019	13.170	2.167	2.167	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.022	-0.007	16.682	-0.874	-0.874	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.951	0.988	19.487	24.672	24.672	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.023	0.009	20.842	0.477	0.477	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.017	0.006	18.558	0.294	0.294	0.000	0.000	0.000	0.000
62	A	64	TRP	0	-0.017	-0.019	11.440	-1.179	-1.179	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.065	-0.033	18.777	0.093	0.093	0.000	0.000	0.000	0.000
64	A	66	HIS	0	-0.052	-0.034	21.446	0.725	0.725	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.013	0.008	15.642	-0.368	-0.368	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.872	-0.904	18.938	-26.470	-26.470	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.076	-0.027	11.741	0.322	0.322	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.064	0.023	15.626	0.481	0.481	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.006	-0.003	15.108	-1.443	-1.443	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.005	0.000	12.594	0.685	0.685	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.018	-0.004	13.933	1.766	1.766	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.793	-0.869	15.999	-32.430	-32.430	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.043	-0.011	15.983	0.660	0.660	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.038	-0.021	18.351	1.292	1.292	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.851	-0.941	21.597	-24.787	-24.787	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.053	-0.028	23.465	-0.131	-0.131	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.004	0.017	25.301	0.771	0.771	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.796	-0.893	28.628	-18.814	-18.814	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.065	-0.033	28.322	0.222	0.222	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.022	0.007	32.696	0.029	0.029	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.889	-0.962	36.220	-15.503	-15.503	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.015	0.019	38.899	0.039	0.039	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.955	-0.982	39.391	-15.621	-15.621	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.106	-0.056	35.540	-0.267	-0.267	0.000	0.000	0.000	0.000
85	A	87	HIS	0	0.029	0.019	34.824	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.024	-0.011	29.880	-0.350	-0.350	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.025	0.003	31.474	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.052	-0.018	28.134	-0.981	-0.981	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.038	-0.030	26.753	0.508	0.508	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.837	-0.905	26.694	-22.376	-22.376	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.012	-0.009	22.701	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.824	-0.870	22.032	-24.912	-24.912	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.005	-0.022	17.442	-1.605	-1.605	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.021	0.014	15.399	1.428	1.428	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.013	0.000	15.606	-2.439	-2.439	0.000	0.000	0.000	0.000
96	A	98	HIS	0	0.020	0.030	13.316	0.319	0.319	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.004	-0.005	13.686	-3.246	-3.246	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.046	-0.012	11.219	4.609	4.609	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.071	0.040	13.984	-2.227	-2.227	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.024	-0.043	16.134	1.664	1.664	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.773	0.841	18.512	28.097	28.097	0.000	0.000	0.000	0.000
102	A	104	HIS	0	0.030	0.017	20.190	-0.840	-0.840	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.750	-0.851	22.403	-25.875	-25.875	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.003	-0.007	18.823	0.067	0.067	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.003	0.029	17.427	-1.076	-1.076	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.043	0.025	19.894	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.061	-0.031	20.595	1.055	1.055	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.028	-0.015	16.242	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.014	0.022	19.602	-0.341	-0.341	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.946	0.975	21.188	22.471	22.471	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.925	0.962	21.691	25.322	25.322	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.033	0.013	19.604	0.348	0.348	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.009	0.000	20.485	-0.241	-0.241	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.083	-0.046	23.252	1.059	1.059	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.930	-0.968	25.176	-22.450	-22.450	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.019	-0.001	22.129	0.350	0.350	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.013	-0.004	26.399	0.136	0.136	0.000	0.000	0.000	0.000
118	A	120	GLN	0	-0.054	-0.029	28.310	0.377	0.377	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.837	-0.897	27.173	-20.730	-20.730	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.035	-0.024	23.767	-0.489	-0.489	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.839	-0.881	27.301	-18.845	-18.845	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.021	-0.023	24.540	-0.954	-0.954	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.023	-0.007	26.445	0.752	0.752	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.811	-0.908	25.727	-21.908	-21.908	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.851	-0.906	24.263	-24.790	-24.790	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.037	-0.014	23.945	1.082	1.082	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.036	-0.049	22.810	-1.532	-1.532	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.002	0.004	22.231	1.037	1.037	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.025	-0.029	22.509	-0.558	-0.558	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.918	0.946	17.999	29.686	29.686	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.018	0.002	23.855	0.877	0.877	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.001	-0.004	27.343	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.825	-0.898	26.093	-21.375	-21.375	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.033	-0.027	22.710	-0.176	-0.176	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.747	0.868	24.544	19.640	19.640	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.711	-0.854	27.491	-21.216	-21.216	0.000	0.000	0.000	0.000
137	A	139	MET	0	-0.028	-0.007	28.674	0.830	0.830	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.027	-0.003	31.047	0.890	0.890	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.001	-0.018	32.347	0.681	0.681	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.017	-0.006	30.477	0.398	0.398	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.015	0.011	25.034	-0.245	-0.245	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.822	-0.896	23.486	-26.047	-26.047	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.013	0.000	20.641	-0.677	-0.677	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.057	-0.042	20.454	-1.376	-1.376	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.816	-0.906	21.828	-25.214	-25.214	0.000	0.000	0.000	0.000
146	A	148	ASN	0	-0.077	-0.014	16.389	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.016	-0.008	14.048	0.508	0.508	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.878	0.932	13.848	30.500	30.500	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.016	0.006	11.245	0.316	0.316	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.856	-0.933	9.701	-43.106	-43.106	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.965	0.991	10.285	29.862	29.862	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.776	0.869	9.680	46.448	46.448	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.025	-0.014	7.159	-2.081	-2.081	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.919	-0.958	8.686	-41.962	-41.962	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.009	0.016	11.764	2.113	2.113	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.015	0.006	9.801	1.579	1.579	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.028	0.019	7.880	3.647	3.647	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.014	-0.006	6.813	-8.274	-8.274	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.956	-0.977	8.278	-45.884	-45.884	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.044	0.014	9.107	-1.163	-1.163	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.907	-0.959	8.443	-46.744	-46.744	0.000	0.000	0.000	0.000
163	A	165	PHE	0	0.007	-0.004	8.129	-4.231	-4.231	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.015	0.031	5.339	-5.097	-5.097	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.059	-0.053	6.545	1.861	1.861	0.000	0.000	0.000	0.000
168	A	170	TYR	0	0.048	0.038	9.876	1.478	1.478	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.035	-0.029	13.404	-0.901	-0.901	0.000	0.000	0.000	0.000
170	A	172	MET	0	-0.016	0.010	15.789	1.920	1.920	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.020	-0.009	19.548	-1.065	-1.065	0.000	0.000	0.000	0.000
172	A	174	GLN	0	0.031	0.014	21.747	0.499	0.499	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.795	0.883	25.353	20.693	20.693	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.007	-0.005	26.854	0.728	0.728	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.008	0.031	29.918	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	178	HIS	0	-0.021	-0.006	29.984	0.673	0.673	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.020	0.002	34.712	0.516	0.516	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.055	0.017	34.623	0.286	0.286	0.000	0.000	0.000	0.000
179	A	181	PRO	0	-0.007	-0.012	38.594	0.269	0.269	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.026	-0.011	41.265	0.371	0.371	0.000	0.000	0.000	0.000
181	A	183	TRP	0	0.001	-0.003	35.531	0.402	0.402	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.012	-0.012	40.355	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.902	0.967	42.200	14.455	14.455	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.069	-0.010	40.657	0.326	0.326	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.022	0.007	42.710	-0.325	-0.325	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.069	0.027	38.741	-0.190	-0.190	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.070	0.035	39.952	-0.365	-0.365	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.026	-0.016	40.948	-0.181	-0.181	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.027	0.019	37.455	-0.557	-0.557	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.820	-0.925	36.113	-16.881	-16.881	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.847	0.929	36.306	15.424	15.424	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.033	0.004	35.653	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.009	0.007	30.944	-0.455	-0.455	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.004	-0.001	32.161	-0.550	-0.550	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.736	0.834	26.955	21.755	21.755	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.016	-0.028	32.870	0.166	0.166	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.804	0.908	32.949	16.620	16.620	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.055	-0.036	33.059	-0.474	-0.474	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.785	-0.884	31.121	-18.559	-18.559	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.004	0.024	28.035	-0.877	-0.877	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.058	0.044	29.080	-0.864	-0.864	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.883	-0.936	29.545	-20.414	-20.414	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.059	-0.027	32.140	0.637	0.637	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.894	-0.946	35.668	-16.573	-16.573	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.068	-0.036	37.740	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.059	0.040	33.006	0.210	0.210	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.014	0.001	36.220	0.150	0.150	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.065	0.020	35.861	-0.382	-0.382	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.021	0.020	35.523	-0.363	-0.363	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.036	-0.022	34.641	-0.230	-0.230	0.000	0.000	0.000	0.000
211	A	213	HIS	1	0.885	0.911	26.859	21.618	21.618	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.003	-0.009	28.282	-0.596	-0.596	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.031	-0.006	30.036	-0.387	-0.387	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.752	0.886	31.370	18.598	18.598	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.037	0.015	26.061	-0.325	-0.325	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.920	-0.953	26.202	-24.460	-24.460	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.011	0.020	26.511	0.781	0.781	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.921	0.951	26.084	19.308	19.308	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.816	-0.883	24.596	-23.222	-23.222	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.930	-0.974	25.081	-23.994	-23.994	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.044	-0.013	27.741	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.903	0.941	21.176	27.611	27.611	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.008	-0.002	24.360	0.205	0.205	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.008	0.015	21.557	-1.347	-1.347	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.834	0.921	18.579	27.316	27.316	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.059	0.016	16.842	-0.937	-0.937	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.018	-0.009	11.773	1.184	1.184	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.838	0.907	15.008	28.138	28.138	0.000	0.000	0.000	0.000
229	A	231	HIS	0	-0.004	-0.020	11.441	1.772	1.772	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.003	0.013	16.691	0.095	0.095	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.024	0.011	19.735	-0.070	-0.070	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.014	-0.007	22.320	0.476	0.476	0.000	0.000	0.000	0.000
233	A	235	TYR	0	0.010	-0.004	25.337	-0.523	-0.523	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.057	0.024	27.482	0.601	0.601	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.046	-0.033	30.804	0.069	0.069	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.021	-0.002	34.310	0.144	0.144	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.055	-0.025	37.561	0.177	0.177	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.029	0.016	36.794	0.329	0.329	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.820	-0.877	32.579	-18.459	-18.459	0.000	0.000	0.000	0.000
240	A	242	HIS	0	-0.062	-0.043	31.517	-0.220	-0.220	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.049	0.022	30.542	0.454	0.454	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.027	-0.007	24.335	-0.473	-0.473	0.000	0.000	0.000	0.000
243	A	245	LEU	0	0.011	0.025	21.168	0.463	0.463	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.007	-0.025	21.906	-0.969	-0.969	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.042	0.012	16.564	0.016	0.016	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.049	-0.020	17.157	-0.378	-0.378	0.000	0.000	0.000	0.000
247	A	249	TYR	0	0.037	0.002	12.149	-0.720	-0.720	0.000	0.000	0.000	0.000
248	A	250	CYS	0	-0.108	-0.026	13.516	1.342	1.342	0.000	0.000	0.000	0.000
249	A	251	HIS	0	0.000	0.000	11.380	1.008	1.008	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.006	-0.044	12.328	1.005	1.005	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.023	-0.012	15.713	0.008	0.008	0.000	0.000	0.000	0.000
252	A	254	HIS	0	-0.008	-0.022	18.257	1.237	1.237	0.000	0.000	0.000	0.000
253	A	255	ASN	0	0.023	-0.009	18.260	2.283	2.283	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.009	-0.005	16.142	1.158	1.158	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.879	0.928	21.626	23.699	23.699	0.000	0.000	0.000	0.000
256	A	258	THR	0	0.029	0.010	24.100	1.386	1.386	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.040	-0.015	22.102	0.667	0.667	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.007	0.000	24.319	0.990	0.990	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.796	-0.885	27.611	-20.718	-20.718	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.053	-0.017	29.496	1.210	1.210	0.000	0.000	0.000	0.000
261	A	263	MET	0	-0.052	-0.030	28.778	0.405	0.405	0.000	0.000	0.000	0.000
262	A	264	TYR	0	0.002	-0.011	29.803	0.392	0.392	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.042	-0.015	33.434	0.446	0.446	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.027	-0.008	32.492	0.545	0.545	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.041	-0.015	31.992	0.087	0.087	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.857	-0.929	34.306	-17.366	-17.366	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.003	0.004	37.492	0.547	0.547	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.853	0.924	38.058	15.688	15.688	0.000	0.000	0.000	0.000
269	A	271	THR	0	0.063	0.034	36.107	-0.355	-0.355	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.733	-0.866	31.871	-19.500	-19.500	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.026	-0.005	35.316	0.639	0.639	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.016	-0.007	30.918	0.420	0.420	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.015	0.016	32.026	0.090	0.090	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.852	0.931	35.835	15.686	15.686	0.000	0.000	0.000	0.000
275	A	277	PHE	0	-0.088	-0.052	36.756	0.578	0.578	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.013	-0.020	31.997	-0.065	-0.065	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.868	0.932	34.325	16.735	16.735	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.008	0.019	30.044	-0.250	-0.250	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.017	-0.015	30.569	0.598	0.598	0.000	0.000	0.000	0.000
280	A	282	THR	0	0.002	0.005	27.094	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.011	-0.010	25.964	-0.178	-0.178	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.018	0.000	22.575	0.440	0.440	0.000	0.000	0.000	0.000
283	A	285	TYR	0	0.003	-0.004	19.613	-0.889	-0.889	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.002	-0.015	16.301	0.685	0.685	0.000	0.000	0.000	0.000
285	A	287	PHE	0	0.007	0.016	9.033	-1.317	-1.317	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.020	0.011	10.309	1.075	1.075	0.000	0.000	0.000	0.000
287	A	289	PRO	0	0.018	0.014	8.376	-4.295	-4.295	0.000	0.000	0.000	0.000
291	A	293	MET	0	0.070	0.047	5.813	7.448	7.448	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.030	-0.016	7.630	5.354	5.354	0.000	0.000	0.000	0.000
293	A	295	GLN	0	-0.009	-0.032	8.940	7.363	7.363	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.953	-0.970	9.706	-46.228	-46.228	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.062	-0.009	11.830	2.516	2.516	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.052	-0.045	13.873	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	299	LEU	-1	-0.921	-0.956	17.648	-26.132	-26.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)