FMO DATABASE

FMODB ID: 1VJJZ

Calculation Name: 2GTL-N-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | carbon monoxide | calcium ion | zinc ion

Ligand 3-letter code: HEM | CMO | CA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GTL

Chain ID: N

ChEMBL ID:

UniProt ID: P02218

Base Structure: X-ray

Registration Date: 2025-10-06

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2390722.078581
FMO2-HF: Nuclear repulsion	2301623.834562
FMO2-HF: Total energy	-89098.244019
FMO2-MP2: Total energy	-89354.149689

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(N:10:LEU)

Summations of interaction energy for fragment #1(N:10:LEU)

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.
39.151	43.535	6.951	-2.944	-8.392	-0.01

Interaction energy analysis for fragmet #1(N:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / 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	N	12	PRO	0	0.035	0.033	2.255	6.514	9.333	1.525	-1.357	-2.988	-0.006
4	N	13	ARG	1	0.975	0.978	2.192	43.033	43.554	5.159	-1.408	-4.272	-0.001
5	N	14	LEU	0	-0.013	-0.007	2.648	4.258	5.302	0.267	-0.179	-1.132	-0.003
6	N	15	GLY	0	0.047	0.021	5.524	5.221	5.221	0.000	0.000	0.000	0.000
7	N	16	ALA	0	0.007	0.000	6.840	3.642	3.642	0.000	0.000	0.000	0.000
8	N	17	ASN	0	-0.052	-0.026	7.635	3.258	3.258	0.000	0.000	0.000	0.000
9	N	18	ALA	0	0.079	0.044	9.296	2.240	2.240	0.000	0.000	0.000	0.000
10	N	19	PHE	0	0.008	0.000	11.531	1.670	1.670	0.000	0.000	0.000	0.000
11	N	20	LEU	0	-0.057	-0.020	11.818	1.542	1.542	0.000	0.000	0.000	0.000
12	N	21	ILE	0	0.049	0.016	12.875	1.276	1.276	0.000	0.000	0.000	0.000
13	N	22	ILE	0	0.035	0.017	15.693	1.013	1.013	0.000	0.000	0.000	0.000
14	N	23	ARG	1	0.897	0.948	15.616	17.104	17.104	0.000	0.000	0.000	0.000
15	N	24	LEU	0	-0.005	-0.013	17.297	0.705	0.705	0.000	0.000	0.000	0.000
16	N	25	ASP	-1	-0.883	-0.921	20.204	-13.333	-13.333	0.000	0.000	0.000	0.000
17	N	26	ARG	1	0.871	0.918	22.135	11.780	11.780	0.000	0.000	0.000	0.000
18	N	27	ILE	0	-0.084	-0.042	22.879	0.607	0.607	0.000	0.000	0.000	0.000
19	N	28	ILE	0	0.032	0.011	24.437	0.537	0.537	0.000	0.000	0.000	0.000
20	N	29	GLU	-1	-0.788	-0.871	26.263	-10.651	-10.651	0.000	0.000	0.000	0.000
21	N	30	LYS	1	0.935	0.966	27.273	11.209	11.209	0.000	0.000	0.000	0.000
22	N	31	LEU	0	-0.056	-0.026	27.738	0.330	0.330	0.000	0.000	0.000	0.000
23	N	32	ARG	1	0.921	0.945	30.276	9.431	9.431	0.000	0.000	0.000	0.000
24	N	33	THR	0	0.020	0.011	32.296	0.281	0.281	0.000	0.000	0.000	0.000
25	N	34	LYS	1	0.911	0.939	31.633	9.531	9.531	0.000	0.000	0.000	0.000
26	N	35	LEU	0	-0.021	0.006	34.457	0.135	0.135	0.000	0.000	0.000	0.000
27	N	36	ASP	-1	-0.790	-0.887	36.158	-8.355	-8.355	0.000	0.000	0.000	0.000
28	N	37	GLU	-1	-0.932	-0.956	38.048	-7.433	-7.433	0.000	0.000	0.000	0.000
29	N	38	ALA	0	-0.053	-0.034	38.248	0.191	0.191	0.000	0.000	0.000	0.000
30	N	39	GLU	-1	-0.899	-0.942	40.158	-7.485	-7.485	0.000	0.000	0.000	0.000
31	N	40	LYS	1	0.817	0.903	42.047	7.599	7.599	0.000	0.000	0.000	0.000
32	N	41	ILE	0	-0.116	-0.055	42.474	0.184	0.184	0.000	0.000	0.000	0.000
33	N	42	ASP	-1	-0.769	-0.870	44.876	-6.713	-6.713	0.000	0.000	0.000	0.000
34	N	43	PRO	0	-0.050	-0.036	45.095	0.155	0.155	0.000	0.000	0.000	0.000
35	N	44	GLU	-1	-0.947	-0.974	48.059	-6.248	-6.248	0.000	0.000	0.000	0.000
36	N	45	HIS	0	-0.014	-0.022	49.764	0.103	0.103	0.000	0.000	0.000	0.000
37	N	46	PHE	0	-0.002	-0.005	50.646	0.165	0.165	0.000	0.000	0.000	0.000
38	N	47	VAL	0	-0.038	-0.032	52.105	0.144	0.144	0.000	0.000	0.000	0.000
39	N	48	SER	0	0.049	0.028	54.028	0.171	0.171	0.000	0.000	0.000	0.000
40	N	49	GLU	-1	-0.772	-0.865	55.501	-5.431	-5.431	0.000	0.000	0.000	0.000
41	N	50	ILE	0	-0.090	-0.049	55.806	0.137	0.137	0.000	0.000	0.000	0.000
42	N	51	ASP	-1	-0.894	-0.933	58.153	-5.120	-5.120	0.000	0.000	0.000	0.000
43	N	52	ALA	0	0.039	0.019	60.053	0.121	0.121	0.000	0.000	0.000	0.000
44	N	53	ARG	1	0.757	0.862	58.647	5.390	5.390	0.000	0.000	0.000	0.000
45	N	54	VAL	0	-0.001	-0.002	61.823	0.090	0.090	0.000	0.000	0.000	0.000
46	N	55	THR	0	0.061	0.031	63.630	0.114	0.114	0.000	0.000	0.000	0.000
47	N	56	LYS	1	0.756	0.873	65.769	4.787	4.787	0.000	0.000	0.000	0.000
48	N	57	ILE	0	-0.099	-0.049	65.614	0.079	0.079	0.000	0.000	0.000	0.000
49	N	58	GLU	-1	-0.970	-0.989	66.680	-4.687	-4.687	0.000	0.000	0.000	0.000
50	N	59	GLY	0	-0.019	0.005	69.927	0.080	0.080	0.000	0.000	0.000	0.000
51	N	60	THR	0	-0.005	-0.005	69.721	-0.027	-0.027	0.000	0.000	0.000	0.000
52	N	61	HIS	0	-0.008	0.001	70.719	0.107	0.107	0.000	0.000	0.000	0.000
53	N	62	CYS	0	-0.074	-0.023	72.977	-0.004	-0.004	0.000	0.000	0.000	0.000
54	N	63	GLU	-1	-0.902	-0.941	76.005	-3.924	-3.924	0.000	0.000	0.000	0.000
55	N	64	LYS	1	0.940	0.947	77.545	3.948	3.948	0.000	0.000	0.000	0.000
56	N	65	ARG	1	0.800	0.870	76.786	4.174	4.174	0.000	0.000	0.000	0.000
57	N	66	THR	0	-0.016	0.005	76.058	0.023	0.023	0.000	0.000	0.000	0.000
58	N	67	PHE	0	-0.009	0.002	66.656	-0.020	-0.020	0.000	0.000	0.000	0.000
59	N	68	GLN	0	0.068	0.017	69.274	0.063	0.063	0.000	0.000	0.000	0.000
60	N	69	CYS	0	-0.113	-0.031	68.392	-0.008	-0.008	0.000	0.000	0.000	0.000
61	N	70	GLY	0	0.080	0.030	65.175	-0.005	-0.005	0.000	0.000	0.000	0.000
62	N	71	GLY	0	0.012	-0.008	64.930	0.049	0.049	0.000	0.000	0.000	0.000
63	N	72	ASN	0	-0.046	-0.017	64.728	0.041	0.041	0.000	0.000	0.000	0.000
64	N	73	GLU	-1	-0.967	-0.999	66.673	-4.617	-4.617	0.000	0.000	0.000	0.000
65	N	74	GLN	0	-0.058	-0.011	68.492	0.058	0.058	0.000	0.000	0.000	0.000
66	N	75	GLU	-1	-0.778	-0.874	71.299	-4.234	-4.234	0.000	0.000	0.000	0.000
67	N	77	ILE	0	0.070	0.041	73.647	0.066	0.066	0.000	0.000	0.000	0.000
68	N	78	SER	0	0.024	0.017	75.262	-0.025	-0.025	0.000	0.000	0.000	0.000
69	N	79	ASP	-1	-0.757	-0.872	74.256	-4.248	-4.248	0.000	0.000	0.000	0.000
70	N	80	LEU	0	-0.056	-0.038	75.318	-0.028	-0.028	0.000	0.000	0.000	0.000
71	N	81	LEU	0	-0.011	-0.004	75.447	0.010	0.010	0.000	0.000	0.000	0.000
72	N	82	VAL	0	-0.106	-0.045	70.316	-0.053	-0.053	0.000	0.000	0.000	0.000
73	N	83	CYS	0	-0.004	0.019	63.169	0.003	0.003	0.000	0.000	0.000	0.000
74	N	84	ASP	-1	-0.860	-0.924	70.048	-4.333	-4.333	0.000	0.000	0.000	0.000
75	N	85	GLY	0	-0.058	-0.032	69.845	0.035	0.035	0.000	0.000	0.000	0.000
76	N	86	HIS	1	0.711	0.849	70.932	4.317	4.317	0.000	0.000	0.000	0.000
77	N	87	LYS	1	0.984	0.995	66.062	4.779	4.779	0.000	0.000	0.000	0.000
78	N	88	ASP	-1	-0.840	-0.927	71.429	-4.192	-4.192	0.000	0.000	0.000	0.000
79	N	90	HIS	1	0.778	0.858	70.947	4.261	4.261	0.000	0.000	0.000	0.000
80	N	91	ASN	0	0.049	0.028	65.798	-0.009	-0.009	0.000	0.000	0.000	0.000
81	N	92	ALA	0	-0.061	-0.031	65.939	-0.082	-0.082	0.000	0.000	0.000	0.000
82	N	93	HIS	0	0.029	0.022	63.722	-0.095	-0.095	0.000	0.000	0.000	0.000
83	N	94	ASP	-1	-0.796	-0.907	66.258	-4.597	-4.597	0.000	0.000	0.000	0.000
84	N	95	GLU	-1	-0.855	-0.953	66.843	-4.596	-4.596	0.000	0.000	0.000	0.000
85	N	96	ASP	-1	-0.859	-0.925	60.913	-5.320	-5.320	0.000	0.000	0.000	0.000
86	N	97	PRO	0	-0.043	-0.032	58.784	0.035	0.035	0.000	0.000	0.000	0.000
87	N	98	ASP	-1	-0.873	-0.934	56.510	-5.643	-5.643	0.000	0.000	0.000	0.000
88	N	99	VAL	0	-0.060	-0.020	59.581	0.035	0.035	0.000	0.000	0.000	0.000
89	N	101	ASP	-1	-0.733	-0.829	57.937	-5.505	-5.505	0.000	0.000	0.000	0.000
90	N	102	THR	0	-0.114	-0.075	61.375	0.099	0.099	0.000	0.000	0.000	0.000
91	N	103	SER	0	-0.098	-0.077	57.622	0.045	0.045	0.000	0.000	0.000	0.000
92	N	104	VAL	0	0.043	0.036	59.748	-0.017	-0.017	0.000	0.000	0.000	0.000
93	N	105	VAL	0	-0.009	-0.019	61.354	0.037	0.037	0.000	0.000	0.000	0.000
94	N	106	LYS	1	0.949	0.987	57.574	5.572	5.572	0.000	0.000	0.000	0.000
95	N	107	ALA	0	-0.055	-0.036	62.488	-0.005	-0.005	0.000	0.000	0.000	0.000
96	N	108	GLY	0	-0.022	-0.018	60.627	-0.076	-0.076	0.000	0.000	0.000	0.000
97	N	109	ASN	0	-0.016	0.010	59.295	-0.117	-0.117	0.000	0.000	0.000	0.000
98	N	110	VAL	0	0.020	0.007	59.310	0.139	0.139	0.000	0.000	0.000	0.000
99	N	111	PHE	0	0.001	0.004	59.338	-0.073	-0.073	0.000	0.000	0.000	0.000
100	N	112	SER	0	-0.027	-0.029	59.538	0.095	0.095	0.000	0.000	0.000	0.000
101	N	113	GLY	0	0.057	0.024	60.917	-0.070	-0.070	0.000	0.000	0.000	0.000
102	N	114	THR	0	-0.005	-0.007	62.735	0.035	0.035	0.000	0.000	0.000	0.000
103	N	115	SER	0	-0.015	-0.011	65.032	0.024	0.024	0.000	0.000	0.000	0.000
104	N	116	THR	0	-0.002	0.002	67.385	0.016	0.016	0.000	0.000	0.000	0.000
105	N	117	TRP	0	-0.039	-0.039	70.132	0.078	0.078	0.000	0.000	0.000	0.000
106	N	118	HIS	0	0.009	0.013	73.964	0.024	0.024	0.000	0.000	0.000	0.000
107	N	119	GLY	0	-0.033	0.002	76.434	0.054	0.054	0.000	0.000	0.000	0.000
108	N	120	CYS	0	-0.103	-0.071	77.008	0.098	0.098	0.000	0.000	0.000	0.000
109	N	121	LEU	0	-0.004	-0.001	77.292	0.028	0.028	0.000	0.000	0.000	0.000
110	N	122	ALA	0	-0.011	0.007	78.103	-0.033	-0.033	0.000	0.000	0.000	0.000
111	N	123	ARG	1	0.818	0.915	73.194	4.352	4.352	0.000	0.000	0.000	0.000
112	N	124	GLU	-1	-0.852	-0.919	71.267	-4.424	-4.424	0.000	0.000	0.000	0.000
113	N	125	ASP	-1	-0.893	-0.964	67.625	-4.659	-4.659	0.000	0.000	0.000	0.000
114	N	126	HIS	0	-0.024	0.001	67.510	0.031	0.031	0.000	0.000	0.000	0.000
115	N	127	VAL	0	0.030	0.024	62.597	-0.001	-0.001	0.000	0.000	0.000	0.000
116	N	128	THR	0	-0.082	-0.052	65.679	0.102	0.102	0.000	0.000	0.000	0.000
117	N	129	ARG	1	0.835	0.890	60.957	5.168	5.168	0.000	0.000	0.000	0.000
118	N	130	ILE	0	-0.024	-0.006	64.608	0.102	0.102	0.000	0.000	0.000	0.000
119	N	131	THR	0	0.050	0.034	63.725	-0.087	-0.087	0.000	0.000	0.000	0.000
120	N	132	ILE	0	-0.005	0.001	64.253	0.125	0.125	0.000	0.000	0.000	0.000
121	N	133	THR	0	0.022	0.012	65.043	-0.036	-0.036	0.000	0.000	0.000	0.000
122	N	134	ALA	0	-0.009	-0.025	67.063	-0.020	-0.020	0.000	0.000	0.000	0.000
123	N	135	SER	0	0.037	0.025	66.140	0.028	0.028	0.000	0.000	0.000	0.000
124	N	136	LYS	1	0.898	0.944	68.317	4.406	4.406	0.000	0.000	0.000	0.000
125	N	137	ARG	1	0.959	0.979	66.115	4.795	4.795	0.000	0.000	0.000	0.000
126	N	138	ARG	1	0.903	0.961	71.040	4.206	4.206	0.000	0.000	0.000	0.000
127	N	139	LYS	1	1.012	0.989	69.496	4.620	4.620	0.000	0.000	0.000	0.000
128	N	140	PHE	0	0.012	0.009	73.515	-0.015	-0.015	0.000	0.000	0.000	0.000
129	N	141	PHE	0	-0.003	-0.005	75.361	0.044	0.044	0.000	0.000	0.000	0.000
130	N	142	THR	0	-0.014	-0.006	70.215	0.004	0.004	0.000	0.000	0.000	0.000
131	N	143	ALA	0	0.091	0.069	70.870	-0.075	-0.075	0.000	0.000	0.000	0.000
132	N	144	ARG	1	0.777	0.876	72.082	4.327	4.327	0.000	0.000	0.000	0.000
133	N	145	ILE	0	0.001	0.022	67.063	-0.004	-0.004	0.000	0.000	0.000	0.000
134	N	146	TRP	0	-0.001	-0.015	70.515	0.045	0.045	0.000	0.000	0.000	0.000
135	N	147	LEU	0	-0.060	-0.022	67.743	-0.032	-0.032	0.000	0.000	0.000	0.000
136	N	148	ARG	1	0.912	0.952	70.684	4.381	4.381	0.000	0.000	0.000	0.000
137	N	149	ALA	0	0.012	0.013	68.779	-0.077	-0.077	0.000	0.000	0.000	0.000
138	N	150	LEU	0	0.004	0.031	67.900	0.095	0.095	0.000	0.000	0.000	0.000
139	N	151	VAL	0	-0.011	-0.002	68.340	-0.078	-0.078	0.000	0.000	0.000	0.000
140	N	152	GLU	-1	-0.858	-0.947	65.752	-4.843	-4.843	0.000	0.000	0.000	0.000
141	N	153	SER	0	-0.046	-0.043	68.466	-0.004	-0.004	0.000	0.000	0.000	0.000
142	N	154	GLU	-1	-0.809	-0.854	63.734	-5.056	-5.056	0.000	0.000	0.000	0.000
143	N	155	LEU	0	-0.032	-0.029	67.855	-0.011	-0.011	0.000	0.000	0.000	0.000
144	N	156	GLU	-1	-0.886	-0.929	69.694	-4.597	-4.597	0.000	0.000	0.000	0.000
145	N	157	ARG	1	0.894	0.937	71.687	4.283	4.283	0.000	0.000	0.000	0.000
146	N	158	HIS	0	0.000	-0.009	75.210	-0.041	-0.041	0.000	0.000	0.000	0.000
147	N	159	GLY	0	-0.023	0.000	75.581	0.018	0.018	0.000	0.000	0.000	0.000
148	N	160	GLU	-1	-0.884	-0.940	69.813	-4.681	-4.681	0.000	0.000	0.000	0.000
149	N	161	ASN	0	-0.014	-0.012	66.669	0.026	0.026	0.000	0.000	0.000	0.000
150	N	162	VAL	0	-0.036	-0.015	69.921	0.037	0.037	0.000	0.000	0.000	0.000
151	N	163	THR	0	0.022	0.010	69.203	-0.074	-0.074	0.000	0.000	0.000	0.000
152	N	164	SER	0	-0.086	-0.039	71.180	0.082	0.082	0.000	0.000	0.000	0.000
153	N	165	SER	0	0.018	-0.003	71.196	-0.020	-0.020	0.000	0.000	0.000	0.000
154	N	166	PHE	0	-0.027	-0.007	73.105	0.069	0.069	0.000	0.000	0.000	0.000
155	N	167	ASN	0	0.001	0.003	73.245	-0.126	-0.126	0.000	0.000	0.000	0.000
156	N	168	ALA	0	0.020	0.015	72.607	0.068	0.068	0.000	0.000	0.000	0.000
157	N	169	LYS	1	0.785	0.881	73.984	3.965	3.965	0.000	0.000	0.000	0.000
158	N	170	GLY	0	0.032	0.017	74.770	0.037	0.037	0.000	0.000	0.000	0.000
159	N	171	TYR	0	-0.065	-0.042	72.845	-0.006	-0.006	0.000	0.000	0.000	0.000
160	N	172	TYR	0	0.061	0.037	64.574	0.008	0.008	0.000	0.000	0.000	0.000
161	N	173	ASN	0	-0.027	-0.037	70.444	0.017	0.017	0.000	0.000	0.000	0.000
162	N	174	PHE	0	0.061	0.027	65.682	0.010	0.010	0.000	0.000	0.000	0.000
163	N	175	ALA	0	0.037	0.030	67.576	-0.038	-0.038	0.000	0.000	0.000	0.000
164	N	176	SER	0	-0.062	-0.034	69.592	0.010	0.010	0.000	0.000	0.000	0.000
165	N	177	ARG	1	0.903	0.953	60.137	5.208	5.208	0.000	0.000	0.000	0.000
166	N	178	ARG	1	0.948	0.991	66.891	4.330	4.330	0.000	0.000	0.000	0.000
167	N	179	LEU	0	0.009	0.006	66.488	0.018	0.018	0.000	0.000	0.000	0.000
168	N	180	ILE	0	-0.048	-0.025	69.684	0.023	0.023	0.000	0.000	0.000	0.000
169	N	181	LEU	0	-0.007	-0.009	69.203	-0.001	-0.001	0.000	0.000	0.000	0.000
170	N	182	LEU	0	0.033	0.026	73.774	0.003	0.003	0.000	0.000	0.000	0.000
171	N	183	PRO	0	0.074	0.040	76.677	-0.055	-0.055	0.000	0.000	0.000	0.000
172	N	184	THR	0	-0.097	-0.069	76.881	0.028	0.028	0.000	0.000	0.000	0.000
173	N	185	ASP	-1	-0.891	-0.948	79.398	-3.896	-3.896	0.000	0.000	0.000	0.000
174	N	186	ASP	-1	-0.783	-0.900	78.010	-4.145	-4.145	0.000	0.000	0.000	0.000
175	N	187	HIS	1	0.834	0.911	81.305	3.857	3.857	0.000	0.000	0.000	0.000
176	N	188	ASP	-1	-0.927	-0.966	81.064	-3.910	-3.910	0.000	0.000	0.000	0.000
177	N	189	ASP	-1	-0.957	-0.971	81.945	-3.883	-3.883	0.000	0.000	0.000	0.000
178	N	190	HIS	0	-0.002	0.014	76.591	-0.051	-0.051	0.000	0.000	0.000	0.000
179	N	191	LEU	0	-0.013	-0.005	76.971	0.008	0.008	0.000	0.000	0.000	0.000
180	N	192	ALA	0	0.059	0.037	76.004	-0.071	-0.071	0.000	0.000	0.000	0.000
181	N	193	VAL	0	-0.018	-0.004	70.032	-0.008	-0.008	0.000	0.000	0.000	0.000
182	N	194	VAL	0	-0.028	-0.014	72.295	0.010	0.010	0.000	0.000	0.000	0.000
183	N	195	CYS	0	-0.046	-0.024	65.801	0.021	0.021	0.000	0.000	0.000	0.000
184	N	196	SER	0	0.026	0.002	67.319	0.074	0.074	0.000	0.000	0.000	0.000
185	N	197	PHE	0	0.034	0.035	61.035	0.005	0.005	0.000	0.000	0.000	0.000
186	N	198	ASN	0	-0.065	-0.046	62.899	0.000	0.000	0.000	0.000	0.000	0.000
187	N	199	ARG	1	0.881	0.921	58.981	5.318	5.318	0.000	0.000	0.000	0.000
188	N	200	GLY	0	0.085	0.065	57.807	-0.072	-0.072	0.000	0.000	0.000	0.000
189	N	201	ASP	-1	-0.753	-0.826	55.447	-5.717	-5.717	0.000	0.000	0.000	0.000
190	N	202	ASN	0	0.012	-0.005	56.589	0.178	0.178	0.000	0.000	0.000	0.000
191	N	203	GLU	-1	-0.837	-0.913	53.820	-5.803	-5.803	0.000	0.000	0.000	0.000
192	N	204	ARG	1	0.764	0.851	55.699	5.734	5.734	0.000	0.000	0.000	0.000
193	N	205	ALA	0	-0.022	-0.013	59.362	0.056	0.056	0.000	0.000	0.000	0.000
194	N	206	GLU	-1	-0.824	-0.889	63.161	-4.740	-4.740	0.000	0.000	0.000	0.000
195	N	208	HIS	1	0.846	0.918	68.529	4.521	4.521	0.000	0.000	0.000	0.000
196	N	209	ARG	1	0.869	0.951	71.512	4.438	4.438	0.000	0.000	0.000	0.000
197	N	210	VAL	0	0.003	-0.013	74.284	0.034	0.034	0.000	0.000	0.000	0.000
198	N	211	THR	0	0.016	0.010	77.721	0.024	0.024	0.000	0.000	0.000	0.000
199	N	212	GLU	-1	-0.913	-0.965	80.900	-3.958	-3.958	0.000	0.000	0.000	0.000
200	N	213	ALA	0	-0.024	-0.008	81.872	0.001	0.001	0.000	0.000	0.000	0.000
201	N	214	THR	0	-0.003	-0.024	83.966	0.024	0.024	0.000	0.000	0.000	0.000
202	N	215	LEU	0	-0.044	-0.018	77.782	-0.019	-0.019	0.000	0.000	0.000	0.000
203	N	216	HIS	0	0.031	0.021	79.157	-0.051	-0.051	0.000	0.000	0.000	0.000
204	N	217	GLN	0	-0.018	-0.013	74.571	-0.056	-0.056	0.000	0.000	0.000	0.000
205	N	219	ALA	0	0.063	0.022	72.412	0.009	0.009	0.000	0.000	0.000	0.000
206	N	220	ASP	-1	-0.851	-0.916	69.231	-4.485	-4.485	0.000	0.000	0.000	0.000
207	N	221	LEU	0	-0.012	-0.002	65.556	-0.015	-0.015	0.000	0.000	0.000	0.000
208	N	222	PHE	0	-0.014	-0.009	62.497	-0.009	-0.009	0.000	0.000	0.000	0.000
209	N	223	VAL	0	-0.017	-0.009	61.998	-0.037	-0.037	0.000	0.000	0.000	0.000
210	N	224	THR	0	-0.006	-0.016	55.409	-0.033	-0.033	0.000	0.000	0.000	0.000
211	N	225	LEU	0	-0.048	-0.024	55.935	0.065	0.065	0.000	0.000	0.000	0.000
212	N	226	GLU	-1	-0.831	-0.902	55.487	-5.575	-5.575	0.000	0.000	0.000	0.000
213	N	227	GLU	-1	-0.944	-0.969	47.536	-6.690	-6.690	0.000	0.000	0.000	0.000
214	N	228	HIS	0	-0.118	-0.073	51.150	0.136	0.136	0.000	0.000	0.000	0.000
215	N	229	ASP	-2	-1.897	-1.926	45.227	-13.911	-13.911	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:10:LEU)