FMO DATABASE

FMODB ID: 5GLKZ

Calculation Name: 2GTL-M-Xray549

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: M

ChEMBL ID:

UniProt ID: P02218

Base Structure: X-ray

Registration Date: 2025-10-12

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2309755.925222
FMO2-HF: Nuclear repulsion	2221060.386284
FMO2-HF: Total energy	-88695.538938
FMO2-MP2: Total energy	-88950.418913

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(M:9:ARG)

Summations of interaction energy for fragment #1(M:9:ARG)

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.
-68.427	-59.587	2.776	-5.468	-6.149	-0.064

Interaction energy analysis for fragmet #1(M:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.779 / q_NPA : 1.894

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	M	11	GLN	0	0.079	0.024	3.884	2.643	5.029	-0.020	-1.111	-1.254	-0.003
4	M	12	TYR	0	-0.027	-0.010	2.516	-18.576	-12.346	2.797	-4.295	-4.733	-0.061
5	M	13	LEU	0	0.050	0.036	4.243	6.161	6.385	-0.001	-0.062	-0.162	0.000
6	M	14	VAL	0	0.079	0.031	7.447	4.652	4.652	0.000	0.000	0.000	0.000
7	M	15	LYS	1	0.941	0.967	7.406	61.762	61.762	0.000	0.000	0.000	0.000
8	M	16	ASN	0	-0.012	0.003	8.595	5.702	5.702	0.000	0.000	0.000	0.000
9	M	17	GLN	0	0.057	0.031	11.188	2.604	2.604	0.000	0.000	0.000	0.000
10	M	18	ASN	0	0.009	-0.017	12.831	2.324	2.324	0.000	0.000	0.000	0.000
11	M	19	LEU	0	0.037	0.023	13.923	1.617	1.617	0.000	0.000	0.000	0.000
12	M	20	HIS	0	-0.049	-0.016	15.453	1.885	1.885	0.000	0.000	0.000	0.000
13	M	21	ILE	0	0.009	0.002	17.304	1.589	1.589	0.000	0.000	0.000	0.000
14	M	22	ASP	-1	-0.920	-0.953	18.549	-26.918	-26.918	0.000	0.000	0.000	0.000
15	M	23	TYR	0	0.013	0.002	19.763	1.618	1.618	0.000	0.000	0.000	0.000
16	M	24	LEU	0	-0.034	-0.025	21.501	1.171	1.171	0.000	0.000	0.000	0.000
17	M	25	ALA	0	0.015	0.015	23.095	1.050	1.050	0.000	0.000	0.000	0.000
18	M	26	LYS	1	0.943	0.982	24.379	22.441	22.441	0.000	0.000	0.000	0.000
19	M	27	LYS	1	0.896	0.945	25.733	23.018	23.018	0.000	0.000	0.000	0.000
20	M	28	LEU	0	-0.006	0.008	27.527	0.585	0.585	0.000	0.000	0.000	0.000
21	M	29	HIS	0	0.021	0.015	28.951	0.248	0.248	0.000	0.000	0.000	0.000
22	M	30	ASP	-1	-0.900	-0.973	29.381	-19.736	-19.736	0.000	0.000	0.000	0.000
23	M	31	ILE	0	-0.052	-0.021	31.415	0.575	0.575	0.000	0.000	0.000	0.000
24	M	32	GLU	-1	-0.953	-0.974	33.334	-17.567	-17.567	0.000	0.000	0.000	0.000
25	M	33	GLU	-1	-0.861	-0.944	34.787	-16.440	-16.440	0.000	0.000	0.000	0.000
26	M	34	GLU	-1	-1.064	-1.048	36.473	-15.718	-15.718	0.000	0.000	0.000	0.000
27	M	35	TYR	0	-0.007	0.003	37.979	0.393	0.393	0.000	0.000	0.000	0.000
28	M	36	ASN	0	0.008	-0.003	37.940	0.606	0.606	0.000	0.000	0.000	0.000
29	M	37	LYS	1	0.831	0.934	37.382	16.407	16.407	0.000	0.000	0.000	0.000
30	M	38	LEU	0	-0.020	0.004	42.794	0.309	0.309	0.000	0.000	0.000	0.000
31	M	39	THR	0	-0.059	-0.028	44.905	0.085	0.085	0.000	0.000	0.000	0.000
32	M	40	HIS	0	0.036	0.008	45.350	0.134	0.134	0.000	0.000	0.000	0.000
33	M	41	ASP	-1	-0.928	-0.951	47.636	-12.882	-12.882	0.000	0.000	0.000	0.000
34	M	42	VAL	0	-0.035	-0.019	50.339	0.101	0.101	0.000	0.000	0.000	0.000
35	M	43	ASP	-1	-0.790	-0.904	54.065	-11.207	-11.207	0.000	0.000	0.000	0.000
36	M	44	LYS	1	0.956	0.972	55.479	11.056	11.056	0.000	0.000	0.000	0.000
37	M	45	LYS	1	0.865	0.916	57.671	10.205	10.205	0.000	0.000	0.000	0.000
38	M	46	THR	0	0.012	0.013	57.950	0.220	0.220	0.000	0.000	0.000	0.000
39	M	47	ILE	0	-0.022	-0.014	57.142	0.165	0.165	0.000	0.000	0.000	0.000
40	M	48	ARG	1	0.776	0.882	60.483	10.053	10.053	0.000	0.000	0.000	0.000
41	M	49	GLN	0	0.063	0.045	63.417	0.191	0.191	0.000	0.000	0.000	0.000
42	M	50	LEU	0	-0.050	-0.028	62.019	0.150	0.150	0.000	0.000	0.000	0.000
43	M	51	LYS	1	0.951	0.968	61.224	10.424	10.424	0.000	0.000	0.000	0.000
44	M	52	ALA	0	0.030	0.034	65.904	0.116	0.116	0.000	0.000	0.000	0.000
45	M	53	ARG	1	0.931	0.958	65.806	9.586	9.586	0.000	0.000	0.000	0.000
46	M	54	ILE	0	-0.047	-0.018	65.310	0.077	0.077	0.000	0.000	0.000	0.000
47	M	55	SER	0	0.011	-0.005	69.572	0.139	0.139	0.000	0.000	0.000	0.000
48	M	56	ASN	0	-0.050	-0.035	71.589	0.132	0.132	0.000	0.000	0.000	0.000
49	M	57	LEU	0	-0.084	-0.039	71.929	0.119	0.119	0.000	0.000	0.000	0.000
50	M	58	GLU	-1	-0.942	-0.952	70.701	-9.013	-9.013	0.000	0.000	0.000	0.000
51	M	59	GLU	-1	-0.941	-0.964	75.142	-7.828	-7.828	0.000	0.000	0.000	0.000
52	M	60	HIS	1	0.813	0.876	74.270	8.390	8.390	0.000	0.000	0.000	0.000
53	M	61	HIS	0	-0.003	-0.007	79.373	0.116	0.116	0.000	0.000	0.000	0.000
54	M	62	CYS	0	-0.066	0.005	78.496	-0.026	-0.026	0.000	0.000	0.000	0.000
55	M	63	ASP	-1	-0.842	-0.909	83.226	-7.357	-7.357	0.000	0.000	0.000	0.000
56	M	64	GLU	-1	-0.925	-0.972	85.762	-7.196	-7.196	0.000	0.000	0.000	0.000
57	M	65	HIS	0	-0.107	-0.073	86.965	0.038	0.038	0.000	0.000	0.000	0.000
58	M	66	GLU	-1	-0.905	-0.929	83.939	-7.580	-7.580	0.000	0.000	0.000	0.000
59	M	67	SER	0	-0.093	-0.071	79.277	-0.042	-0.042	0.000	0.000	0.000	0.000
60	M	68	GLU	-1	-0.852	-0.926	74.812	-8.521	-8.521	0.000	0.000	0.000	0.000
61	M	69	CYS	0	-0.146	-0.060	75.442	-0.004	-0.004	0.000	0.000	0.000	0.000
62	M	70	ARG	1	0.845	0.920	70.796	8.555	8.555	0.000	0.000	0.000	0.000
63	M	71	GLY	0	-0.018	0.001	69.633	-0.174	-0.174	0.000	0.000	0.000	0.000
64	M	72	ASP	-1	-1.012	-1.009	67.513	-9.457	-9.457	0.000	0.000	0.000	0.000
65	M	73	VAL	0	-0.022	-0.011	69.752	0.053	0.053	0.000	0.000	0.000	0.000
66	M	74	PRO	0	0.036	0.035	73.304	0.041	0.041	0.000	0.000	0.000	0.000
67	M	75	GLU	-1	-0.805	-0.889	75.582	-8.044	-8.044	0.000	0.000	0.000	0.000
68	M	77	ILE	0	0.075	0.028	80.323	0.058	0.058	0.000	0.000	0.000	0.000
69	M	78	HIS	0	0.093	0.042	82.904	-0.053	-0.053	0.000	0.000	0.000	0.000
70	M	79	ASP	-1	-0.734	-0.878	83.014	-7.822	-7.822	0.000	0.000	0.000	0.000
71	M	80	LEU	0	-0.153	-0.091	83.969	-0.035	-0.035	0.000	0.000	0.000	0.000
72	M	81	LEU	0	-0.026	0.014	83.660	0.050	0.050	0.000	0.000	0.000	0.000
73	M	82	PHE	0	0.013	0.027	76.924	-0.093	-0.093	0.000	0.000	0.000	0.000
74	M	83	CYS	0	-0.109	-0.032	72.575	0.141	0.141	0.000	0.000	0.000	0.000
75	M	84	ASP	-1	-0.877	-0.951	79.097	-7.733	-7.733	0.000	0.000	0.000	0.000
76	M	85	GLY	0	-0.054	-0.035	80.189	0.082	0.082	0.000	0.000	0.000	0.000
77	M	86	GLU	-1	-1.014	-1.005	80.704	-7.633	-7.633	0.000	0.000	0.000	0.000
78	M	87	LYS	1	0.810	0.905	73.140	8.668	8.668	0.000	0.000	0.000	0.000
79	M	88	ASP	-1	-0.813	-0.910	79.509	-7.678	-7.678	0.000	0.000	0.000	0.000
80	M	90	ARG	1	0.791	0.862	76.291	8.058	8.058	0.000	0.000	0.000	0.000
81	M	91	ASP	-1	-0.849	-0.911	72.072	-8.865	-8.865	0.000	0.000	0.000	0.000
82	M	92	GLY	0	-0.029	-0.017	73.459	-0.094	-0.094	0.000	0.000	0.000	0.000
83	M	93	SER	0	-0.084	-0.056	72.116	-0.035	-0.035	0.000	0.000	0.000	0.000
84	M	94	ASP	-1	-0.714	-0.875	73.386	-8.370	-8.370	0.000	0.000	0.000	0.000
85	M	95	GLU	-1	-0.800	-0.905	75.402	-8.220	-8.220	0.000	0.000	0.000	0.000
86	M	96	ASP	-1	-0.880	-0.944	69.275	-9.311	-9.311	0.000	0.000	0.000	0.000
87	M	97	PRO	0	-0.056	-0.046	67.612	0.052	0.052	0.000	0.000	0.000	0.000
88	M	98	GLU	-1	-0.880	-0.923	64.998	-9.905	-9.905	0.000	0.000	0.000	0.000
89	M	99	THR	0	-0.017	0.001	68.871	0.056	0.056	0.000	0.000	0.000	0.000
90	M	101	SER	0	-0.033	-0.020	70.074	0.066	0.066	0.000	0.000	0.000	0.000
91	M	102	LEU	0	-0.001	-0.015	71.929	0.105	0.105	0.000	0.000	0.000	0.000
92	M	103	ASN	0	-0.054	-0.034	67.417	0.078	0.078	0.000	0.000	0.000	0.000
93	M	104	ILE	0	0.008	0.039	71.385	0.001	0.001	0.000	0.000	0.000	0.000
94	M	105	THR	0	0.010	0.002	74.014	0.090	0.090	0.000	0.000	0.000	0.000
95	M	106	HIS	0	-0.029	-0.001	70.990	0.191	0.191	0.000	0.000	0.000	0.000
96	M	107	VAL	0	0.006	-0.014	75.091	0.049	0.049	0.000	0.000	0.000	0.000
97	M	108	GLY	0	-0.009	-0.005	75.048	-0.105	-0.105	0.000	0.000	0.000	0.000
98	M	109	SER	0	-0.065	-0.019	73.296	-0.119	-0.119	0.000	0.000	0.000	0.000
99	M	110	SER	0	-0.005	-0.005	73.236	0.219	0.219	0.000	0.000	0.000	0.000
100	M	111	TYR	0	0.030	0.005	72.319	-0.187	-0.187	0.000	0.000	0.000	0.000
101	M	112	THR	0	-0.036	-0.030	72.807	0.128	0.128	0.000	0.000	0.000	0.000
102	M	113	GLY	0	0.060	0.025	73.480	-0.147	-0.147	0.000	0.000	0.000	0.000
103	M	114	LEU	0	-0.049	-0.008	75.164	0.072	0.072	0.000	0.000	0.000	0.000
104	M	115	ALA	0	-0.034	-0.014	77.029	-0.006	-0.006	0.000	0.000	0.000	0.000
105	M	116	THR	0	-0.006	-0.005	79.734	0.031	0.031	0.000	0.000	0.000	0.000
106	M	117	TRP	0	-0.050	-0.046	82.402	0.072	0.072	0.000	0.000	0.000	0.000
107	M	118	THR	0	-0.045	-0.040	86.172	-0.012	-0.012	0.000	0.000	0.000	0.000
108	M	119	SER	0	-0.075	-0.045	88.194	0.077	0.077	0.000	0.000	0.000	0.000
109	M	120	CYS	0	-0.105	-0.038	88.601	0.132	0.132	0.000	0.000	0.000	0.000
110	M	121	GLU	-1	-0.783	-0.865	89.700	-6.938	-6.938	0.000	0.000	0.000	0.000
111	M	122	ASP	-1	-0.959	-0.974	90.346	-6.892	-6.892	0.000	0.000	0.000	0.000
112	M	123	LEU	0	-0.076	-0.011	86.120	-0.023	-0.023	0.000	0.000	0.000	0.000
113	M	124	ASN	0	0.003	-0.005	84.018	-0.022	-0.022	0.000	0.000	0.000	0.000
114	M	125	PRO	0	-0.053	-0.042	79.828	-0.004	-0.004	0.000	0.000	0.000	0.000
115	M	126	ASP	-1	-0.673	-0.818	80.524	-7.787	-7.787	0.000	0.000	0.000	0.000
116	M	127	HIS	0	-0.010	-0.015	74.894	-0.174	-0.174	0.000	0.000	0.000	0.000
117	M	128	ALA	0	0.018	0.024	78.723	0.092	0.092	0.000	0.000	0.000	0.000
118	M	129	ILE	0	-0.010	-0.003	76.566	-0.147	-0.147	0.000	0.000	0.000	0.000
119	M	130	VAL	0	-0.019	-0.010	78.182	0.140	0.140	0.000	0.000	0.000	0.000
120	M	131	THR	0	-0.011	-0.003	77.012	-0.099	-0.099	0.000	0.000	0.000	0.000
121	M	132	ILE	0	0.011	0.003	77.780	0.160	0.160	0.000	0.000	0.000	0.000
122	M	133	THR	0	-0.004	-0.014	79.138	-0.059	-0.059	0.000	0.000	0.000	0.000
123	M	134	ALA	0	-0.028	-0.022	81.778	-0.001	-0.001	0.000	0.000	0.000	0.000
124	M	135	ALA	0	0.039	0.022	79.795	0.052	0.052	0.000	0.000	0.000	0.000
125	M	136	HIS	0	-0.077	-0.029	81.478	0.060	0.060	0.000	0.000	0.000	0.000
126	M	137	ARG	1	0.901	0.942	77.127	8.229	8.229	0.000	0.000	0.000	0.000
127	M	138	LYS	1	0.887	0.946	83.173	7.231	7.231	0.000	0.000	0.000	0.000
128	M	139	SER	0	0.008	0.001	84.321	0.001	0.001	0.000	0.000	0.000	0.000
129	M	140	PHE	0	0.013	0.001	85.275	-0.036	-0.036	0.000	0.000	0.000	0.000
130	M	141	PHE	0	-0.016	-0.012	86.799	0.065	0.065	0.000	0.000	0.000	0.000
131	M	142	PRO	0	-0.014	0.006	81.648	-0.006	-0.006	0.000	0.000	0.000	0.000
132	M	143	ASN	0	0.099	0.069	81.937	0.006	0.006	0.000	0.000	0.000	0.000
133	M	144	ARG	1	0.853	0.934	82.862	7.540	7.540	0.000	0.000	0.000	0.000
134	M	145	VAL	0	0.007	0.002	79.005	0.031	0.031	0.000	0.000	0.000	0.000
135	M	146	TRP	0	-0.001	-0.004	82.445	0.038	0.038	0.000	0.000	0.000	0.000
136	M	147	LEU	0	-0.017	-0.015	80.702	-0.036	-0.036	0.000	0.000	0.000	0.000
137	M	148	ARG	1	0.897	0.936	84.072	7.340	7.340	0.000	0.000	0.000	0.000
138	M	149	ALA	0	0.058	0.041	82.323	-0.112	-0.112	0.000	0.000	0.000	0.000
139	M	150	THR	0	-0.064	-0.022	82.110	0.122	0.122	0.000	0.000	0.000	0.000
140	M	151	LEU	0	0.048	0.030	82.325	-0.104	-0.104	0.000	0.000	0.000	0.000
141	M	152	SER	0	-0.014	-0.013	81.722	0.139	0.139	0.000	0.000	0.000	0.000
142	M	153	TYR	0	-0.007	0.006	82.051	-0.080	-0.080	0.000	0.000	0.000	0.000
143	M	154	GLU	-1	-0.834	-0.898	79.923	-7.911	-7.911	0.000	0.000	0.000	0.000
144	M	155	LEU	0	-0.051	-0.027	83.627	0.045	0.045	0.000	0.000	0.000	0.000
145	M	156	ASP	-1	-0.842	-0.928	86.101	-7.317	-7.317	0.000	0.000	0.000	0.000
146	M	157	GLU	-1	-0.929	-0.964	79.731	-8.070	-8.070	0.000	0.000	0.000	0.000
147	M	158	HIS	0	-0.095	-0.041	81.503	-0.155	-0.155	0.000	0.000	0.000	0.000
148	M	159	ASP	-1	-0.922	-0.970	83.098	-7.375	-7.375	0.000	0.000	0.000	0.000
149	M	160	HIS	1	0.780	0.884	79.739	7.885	7.885	0.000	0.000	0.000	0.000
150	M	161	THR	0	-0.020	-0.008	83.566	-0.003	-0.003	0.000	0.000	0.000	0.000
151	M	162	VAL	0	-0.003	-0.004	82.525	-0.045	-0.045	0.000	0.000	0.000	0.000
152	M	163	SER	0	-0.018	0.009	85.606	0.093	0.093	0.000	0.000	0.000	0.000
153	M	164	THR	0	0.012	-0.018	84.633	-0.100	-0.100	0.000	0.000	0.000	0.000
154	M	165	THR	0	-0.037	-0.006	86.871	0.127	0.127	0.000	0.000	0.000	0.000
155	M	166	GLN	0	-0.023	-0.020	87.022	-0.111	-0.111	0.000	0.000	0.000	0.000
156	M	167	LEU	0	0.013	0.005	84.911	0.107	0.107	0.000	0.000	0.000	0.000
157	M	168	ARG	1	0.829	0.897	87.362	6.889	6.889	0.000	0.000	0.000	0.000
158	M	169	GLY	0	0.025	0.014	86.804	0.040	0.040	0.000	0.000	0.000	0.000
159	M	170	PHE	0	-0.003	-0.006	84.325	0.024	0.024	0.000	0.000	0.000	0.000
160	M	171	TYR	0	0.031	0.021	75.044	-0.002	-0.002	0.000	0.000	0.000	0.000
161	M	172	ASN	0	-0.063	-0.033	81.172	0.013	0.013	0.000	0.000	0.000	0.000
162	M	173	PHE	0	0.028	0.005	76.201	-0.062	-0.062	0.000	0.000	0.000	0.000
163	M	174	GLY	0	0.044	0.043	77.411	-0.110	-0.110	0.000	0.000	0.000	0.000
164	M	175	LYS	1	0.867	0.924	78.338	7.662	7.662	0.000	0.000	0.000	0.000
165	M	176	ARG	1	0.818	0.910	70.692	8.873	8.873	0.000	0.000	0.000	0.000
166	M	177	GLU	-1	-0.909	-0.944	77.198	-7.762	-7.762	0.000	0.000	0.000	0.000
167	M	178	LEU	0	-0.046	-0.025	78.487	0.042	0.042	0.000	0.000	0.000	0.000
168	M	179	LEU	0	0.023	0.017	80.884	0.035	0.035	0.000	0.000	0.000	0.000
169	M	180	LEU	0	-0.041	-0.020	82.158	0.048	0.048	0.000	0.000	0.000	0.000
170	M	181	ALA	0	0.068	0.025	86.325	0.039	0.039	0.000	0.000	0.000	0.000
171	M	182	PRO	0	0.069	0.031	89.788	-0.028	-0.028	0.000	0.000	0.000	0.000
172	M	183	LEU	0	-0.104	-0.059	90.609	0.065	0.065	0.000	0.000	0.000	0.000
173	M	184	LYS	1	0.840	0.916	92.860	6.557	6.557	0.000	0.000	0.000	0.000
174	M	185	GLY	0	-0.009	0.004	96.506	0.017	0.017	0.000	0.000	0.000	0.000
175	M	186	GLN	0	-0.026	-0.022	91.724	-0.047	-0.047	0.000	0.000	0.000	0.000
176	M	187	SER	0	0.009	-0.003	95.186	-0.035	-0.035	0.000	0.000	0.000	0.000
177	M	188	GLU	-1	-0.863	-0.926	96.218	-6.576	-6.576	0.000	0.000	0.000	0.000
178	M	189	GLY	0	0.075	0.060	92.449	0.012	0.012	0.000	0.000	0.000	0.000
179	M	190	TYR	0	-0.037	-0.052	88.780	0.052	0.052	0.000	0.000	0.000	0.000
180	M	191	GLY	0	-0.038	-0.027	88.459	-0.004	-0.004	0.000	0.000	0.000	0.000
181	M	192	VAL	0	-0.037	-0.026	82.125	-0.023	-0.023	0.000	0.000	0.000	0.000
182	M	193	ILE	0	0.012	0.020	82.608	0.023	0.023	0.000	0.000	0.000	0.000
183	M	194	CYS	0	-0.057	-0.013	76.714	0.036	0.036	0.000	0.000	0.000	0.000
184	M	195	ASP	-1	-0.785	-0.877	77.493	-8.060	-8.060	0.000	0.000	0.000	0.000
185	M	196	PHE	0	0.002	-0.005	72.489	-0.092	-0.092	0.000	0.000	0.000	0.000
186	M	197	ASN	0	0.030	0.009	73.052	-0.201	-0.201	0.000	0.000	0.000	0.000
187	M	198	LEU	0	0.037	0.016	69.331	-0.083	-0.083	0.000	0.000	0.000	0.000
188	M	199	GLY	0	0.043	0.017	67.622	-0.157	-0.157	0.000	0.000	0.000	0.000
189	M	200	ASP	-1	-0.891	-0.945	65.687	-9.787	-9.787	0.000	0.000	0.000	0.000
190	M	201	ASP	-1	-0.733	-0.842	67.688	-9.072	-9.072	0.000	0.000	0.000	0.000
191	M	202	ASP	-1	-0.885	-0.938	65.575	-9.595	-9.595	0.000	0.000	0.000	0.000
192	M	203	HIS	0	-0.045	-0.044	65.108	-0.048	-0.048	0.000	0.000	0.000	0.000
193	M	204	ALA	0	-0.003	-0.004	70.521	0.029	0.029	0.000	0.000	0.000	0.000
194	M	205	ASP	-1	-0.817	-0.883	74.182	-8.232	-8.232	0.000	0.000	0.000	0.000
195	M	207	LYS	1	0.856	0.906	79.443	7.971	7.971	0.000	0.000	0.000	0.000
196	M	208	ILE	0	0.000	0.019	83.000	0.031	0.031	0.000	0.000	0.000	0.000
197	M	209	VAL	0	0.001	0.001	85.571	0.048	0.048	0.000	0.000	0.000	0.000
198	M	210	VAL	0	0.074	0.030	88.928	0.038	0.038	0.000	0.000	0.000	0.000
199	M	211	PRO	0	-0.038	-0.029	92.073	0.005	0.005	0.000	0.000	0.000	0.000
200	M	212	SER	0	-0.088	-0.044	93.019	0.019	0.019	0.000	0.000	0.000	0.000
201	M	213	SER	0	0.005	-0.010	94.886	0.019	0.019	0.000	0.000	0.000	0.000
202	M	214	LEU	0	0.015	0.016	89.006	-0.024	-0.024	0.000	0.000	0.000	0.000
203	M	215	PHE	0	-0.002	0.015	89.729	-0.077	-0.077	0.000	0.000	0.000	0.000
204	M	216	VAL	0	0.026	0.006	86.029	-0.007	-0.007	0.000	0.000	0.000	0.000
205	M	218	ALA	0	0.057	0.017	84.290	0.014	0.014	0.000	0.000	0.000	0.000
206	M	219	HIS	0	-0.083	-0.045	77.293	0.023	0.023	0.000	0.000	0.000	0.000
207	M	220	PHE	0	0.070	0.014	77.060	0.008	0.008	0.000	0.000	0.000	0.000
208	M	221	ASN	0	-0.050	-0.010	72.377	-0.111	-0.111	0.000	0.000	0.000	0.000
209	M	222	ALA	0	-0.002	-0.001	73.971	-0.026	-0.026	0.000	0.000	0.000	0.000
210	M	223	GLN	0	0.003	-0.003	65.408	-0.085	-0.085	0.000	0.000	0.000	0.000
211	M	224	ARG	1	0.817	0.901	68.361	9.231	9.231	0.000	0.000	0.000	0.000
212	M	225	TYR	-1	-0.957	-0.964	66.337	-9.153	-9.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:9:ARG)