FMO DATABASE

FMODB ID: 9Q1Y2

Calculation Name: 1MXR-A-Xray549

Preferred Name:

Target Type:

Ligand Name: fe (iii) ion | mercury (ii) ion

Ligand 3-letter code: FE | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MXR

Chain ID: A

ChEMBL ID:

UniProt ID: P69924

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5737397.335537
FMO2-HF: Nuclear repulsion	5598604.408511
FMO2-HF: Total energy	-138792.927026
FMO2-MP2: Total energy	-139197.311232

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.
-275.721	-272.392	11.839	-7.874	-7.292	-0.097

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 : 0.779 / q_NPA : 0.891

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	THR	0	-0.041	-0.027	3.368	-6.186	-4.545	0.004	-0.958	-0.687	-0.003
168	A	168	HIS	0	0.008	-0.018	2.204	-20.690	-18.500	1.471	-1.601	-2.060	-0.015
169	A	169	LEU	0	-0.072	-0.039	1.924	-42.161	-42.790	10.365	-5.305	-4.430	-0.079
170	A	170	LEU	0	-0.046	-0.023	4.506	1.025	1.152	-0.001	-0.010	-0.115	0.000
4	A	4	THR	0	0.030	0.019	6.198	1.391	1.391	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.023	0.018	9.507	3.089	3.089	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.012	-0.015	8.966	-0.710	-0.710	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.009	-0.002	9.901	3.131	3.131	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.024	-0.001	11.206	1.553	1.553	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.908	0.960	13.105	15.098	15.098	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.008	-0.018	13.463	1.546	1.546	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.859	-0.926	15.740	-13.394	-13.394	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.035	-0.009	16.173	0.641	0.641	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.006	0.016	17.840	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.802	0.879	18.640	13.873	13.873	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.769	-0.856	12.714	-22.221	-22.221	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.025	0.013	13.358	1.214	1.214	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.021	-0.005	15.201	-0.601	-0.601	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.045	0.001	12.762	-0.348	-0.348	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.018	-0.029	8.636	0.953	0.953	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.040	0.032	9.456	-0.363	-0.363	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.135	-0.083	8.275	-3.108	-3.108	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.011	0.000	6.389	1.472	1.472	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.035	0.053	9.501	0.548	0.548	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.037	-0.012	12.154	-0.311	-0.311	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.076	-0.045	14.131	0.688	0.688	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.078	0.051	17.970	0.096	0.096	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.726	0.830	19.407	14.316	14.316	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.053	-0.004	21.799	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.860	-0.888	25.467	-11.957	-11.957	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.053	-0.034	23.171	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.028	-0.003	23.409	-0.181	-0.181	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.793	0.902	18.828	15.491	15.491	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.047	-0.070	20.458	0.732	0.732	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.795	-0.900	24.922	-10.418	-10.418	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.004	0.001	26.191	0.208	0.208	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.018	-0.006	22.220	0.075	0.075	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.838	-0.917	25.416	-11.997	-11.997	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.842	0.915	27.300	10.099	10.099	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.037	-0.001	26.761	0.350	0.350	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.025	0.020	23.698	0.175	0.175	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.922	-0.962	27.999	-9.644	-9.644	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.888	0.950	31.528	9.116	9.116	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.001	-0.017	28.735	0.154	0.154	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.017	-0.005	28.749	0.189	0.189	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.109	-0.067	32.335	0.382	0.382	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.036	-0.034	34.245	0.414	0.414	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.000	0.006	31.826	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.030	-0.037	34.526	0.467	0.467	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.853	0.917	35.707	8.401	8.401	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.012	-0.002	35.254	0.260	0.260	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.793	-0.877	37.018	-8.712	-8.712	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.953	-0.969	40.633	-7.771	-7.771	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.054	-0.012	41.436	0.207	0.207	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.852	-0.901	43.995	-6.547	-6.547	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.004	0.000	43.744	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.082	-0.062	47.149	0.081	0.081	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.779	0.840	50.365	6.126	6.126	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.734	-0.857	47.012	-6.795	-6.795	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.898	0.957	47.071	6.706	6.706	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.041	-0.025	50.545	0.074	0.074	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.745	-0.838	51.188	-6.126	-6.126	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.018	-0.014	46.774	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.060	-0.044	49.895	0.106	0.106	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.027	-0.003	53.207	0.095	0.095	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.022	0.017	49.776	0.076	0.076	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.006	0.014	54.007	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.917	52.569	-6.215	-6.215	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.016	0.013	50.932	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.854	-0.944	49.745	-6.217	-6.217	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.776	0.879	48.739	5.949	5.949	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.024	-0.012	44.668	-0.219	-0.219	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.010	-0.013	45.109	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.002	0.006	43.893	-0.220	-0.220	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.005	-0.006	42.027	-0.242	-0.242	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.038	-0.026	40.875	-0.295	-0.295	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.022	-0.018	39.406	-0.345	-0.345	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.013	0.004	38.029	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.848	0.924	36.706	7.651	7.651	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.005	-0.019	32.803	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.031	0.015	33.281	-0.204	-0.204	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.016	-0.031	32.567	-0.277	-0.277	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.025	0.006	29.105	-0.367	-0.367	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.003	0.010	28.686	-0.517	-0.517	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.749	-0.874	27.534	-11.046	-11.046	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.088	-0.043	26.951	-0.395	-0.395	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.042	-0.009	23.132	-0.608	-0.608	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.059	0.034	22.885	-1.251	-1.251	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.002	0.000	23.237	-0.400	-0.400	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.875	0.931	19.925	13.112	13.112	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.010	-0.018	18.589	-1.067	-1.067	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.038	0.027	17.466	-1.231	-1.231	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.079	0.019	16.450	-1.222	-1.222	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.042	-0.019	13.786	-1.338	-1.338	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.021	-0.009	12.810	-1.815	-1.815	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.017	0.001	13.189	-0.669	-0.669	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.050	0.026	12.812	-1.340	-1.340	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.061	-0.026	8.500	-1.485	-1.485	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.039	-0.013	7.736	-5.171	-5.171	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.022	0.012	9.814	1.067	1.067	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.018	-0.020	11.161	-2.053	-2.053	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.046	-0.009	12.882	0.724	0.724	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.043	0.023	16.649	-0.227	-0.227	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.722	-0.876	18.558	-14.501	-14.501	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.023	-0.018	17.159	0.496	0.496	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.883	-0.946	14.399	-21.168	-21.168	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.038	0.024	17.574	0.369	0.369	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.009	0.006	20.976	0.761	0.761	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.003	0.000	17.166	0.557	0.557	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.931	-0.959	18.396	-17.197	-17.197	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.080	-0.057	20.985	0.802	0.802	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.056	-0.032	20.961	0.181	0.181	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.057	0.042	21.437	0.565	0.565	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	-0.005	23.485	0.558	0.558	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.022	-0.015	25.605	0.582	0.582	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.734	-0.882	25.736	-11.030	-11.030	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.098	-0.057	25.587	0.412	0.412	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.028	-0.010	28.401	0.440	0.440	0.000	0.000	0.000	0.000
118	A	118	HIS	1	0.878	0.931	31.126	10.667	10.667	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.030	0.025	29.363	0.334	0.334	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.818	0.894	31.769	9.952	9.952	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.023	-0.030	34.047	0.377	0.377	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.045	-0.005	32.537	0.474	0.474	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.033	-0.011	34.560	0.239	0.239	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.070	-0.039	37.232	0.145	0.145	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.060	0.034	39.579	0.262	0.262	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.028	0.013	37.573	0.247	0.247	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.899	0.951	39.176	8.188	8.188	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.079	-0.052	42.704	0.312	0.312	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.001	0.010	43.755	0.186	0.186	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.003	0.011	43.504	0.179	0.179	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.040	-0.027	46.523	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.796	-0.893	42.708	-7.633	-7.633	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.006	-0.016	39.732	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.023	-0.010	38.595	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.024	0.014	38.853	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.053	-0.021	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.002	-0.018	34.540	-0.135	-0.135	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.868	-0.941	34.914	-8.979	-8.979	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.830	-0.878	36.062	-8.215	-8.215	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.029	-0.009	32.072	-0.089	-0.089	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.041	-0.014	30.628	-0.262	-0.262	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.044	-0.040	32.631	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.054	-0.032	35.418	0.110	0.110	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.858	-0.923	36.100	-8.165	-8.165	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.033	-0.033	36.454	-0.169	-0.169	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.014	-0.006	34.006	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.020	-0.020	30.422	-0.452	-0.452	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.896	0.952	32.179	7.955	7.955	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.781	0.895	33.726	8.594	8.594	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.012	-0.004	29.673	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.931	-0.958	28.825	-10.373	-10.373	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.008	0.006	26.021	0.076	0.076	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.031	-0.008	24.476	-0.577	-0.577	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.009	0.003	22.908	-0.333	-0.333	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.038	0.026	21.262	-0.543	-0.543	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.035	0.016	19.384	-1.017	-1.017	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.012	-0.027	17.872	-1.145	-1.145	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.902	-0.958	16.605	-16.930	-16.930	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.851	-0.930	15.799	-16.213	-16.213	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.012	0.006	13.003	-1.123	-1.123	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.001	0.016	11.992	-2.327	-2.327	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.922	-0.951	10.926	-22.868	-22.868	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.020	-0.017	10.853	-2.023	-2.023	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.008	-0.006	7.587	-2.693	-2.693	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.038	-0.028	6.535	-6.623	-6.623	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.042	-0.029	6.304	-5.855	-5.855	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.001	0.009	5.589	-4.742	-4.742	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.018	0.032	4.833	2.360	2.360	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.839	-0.929	5.528	-21.360	-21.360	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.010	-0.003	9.194	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.054	-0.028	12.108	0.735	0.735	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.012	0.013	9.010	2.169	2.169	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.046	-0.036	13.686	1.833	1.833	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.042	0.022	13.033	-0.686	-0.686	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.003	-0.006	15.879	0.650	0.650	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.012	18.978	0.749	0.749	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.886	0.939	18.769	14.581	14.581	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.026	0.014	17.826	-0.622	-0.622	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.009	-0.002	12.975	0.562	0.562	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.011	-0.006	13.807	-0.791	-0.791	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.005	0.005	8.327	0.295	0.295	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.015	0.002	11.768	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.032	0.013	8.894	-0.197	-0.197	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.758	0.852	11.341	15.064	15.064	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.836	-0.911	14.841	-15.124	-15.124	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.018	-0.001	8.628	0.405	0.405	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.807	0.877	12.485	20.076	20.076	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.890	0.921	14.561	15.360	15.360	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.793	0.909	14.827	16.811	16.811	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.002	0.000	13.910	0.601	0.601	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.058	0.013	16.020	0.744	0.744	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.037	0.008	19.279	0.669	0.669	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.053	0.006	17.740	0.742	0.742	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.005	-0.001	18.495	0.633	0.633	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.000	0.010	21.451	0.717	0.717	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.012	-0.020	23.280	0.656	0.656	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.034	-0.011	21.574	0.459	0.459	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.028	-0.017	24.737	0.697	0.697	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.038	0.017	27.220	0.431	0.431	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.045	-0.020	26.090	0.451	0.451	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.755	-0.886	26.731	-11.601	-11.601	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.010	-0.010	30.108	0.400	0.400	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.032	-0.005	32.366	0.424	0.424	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.826	0.913	29.644	10.491	10.491	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.049	0.035	30.319	0.380	0.380	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.027	0.011	34.097	0.405	0.405	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.015	-0.011	37.221	0.314	0.314	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.010	-0.003	36.313	0.249	0.249	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.027	0.019	34.497	0.224	0.224	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.003	0.008	40.079	0.226	0.226	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.078	-0.042	41.940	0.237	0.237	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.005	-0.015	40.554	0.205	0.205	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.012	-0.010	41.495	0.149	0.149	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.008	0.019	45.787	0.166	0.166	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.031	-0.024	46.484	0.178	0.178	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.053	0.039	47.439	0.119	0.119	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.893	-0.942	49.514	-6.179	-6.179	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.756	0.880	51.926	6.266	6.266	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.928	-0.946	53.409	-5.536	-5.536	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.035	-0.014	52.015	0.038	0.038	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.093	-0.034	46.696	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.812	-0.919	47.175	-6.571	-6.571	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.042	-0.030	46.393	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.013	-0.034	42.506	-0.353	-0.353	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.002	0.013	42.806	-0.188	-0.188	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.896	0.945	43.592	6.618	6.618	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.022	0.012	38.327	-0.155	-0.155	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.004	0.001	38.799	-0.236	-0.236	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.827	0.913	39.143	7.100	7.100	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.062	-0.020	37.895	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.005	0.002	33.871	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.028	0.017	34.522	-0.272	-0.272	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.895	0.960	35.812	8.418	8.418	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.761	-0.848	31.565	-9.834	-9.834	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.800	-0.916	30.198	-10.806	-10.806	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.038	-0.011	31.522	-0.186	-0.186	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.041	-0.007	30.214	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	241	HIS	1	0.826	0.936	27.211	10.937	10.937	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.019	27.131	-0.323	-0.323	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.021	-0.020	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.043	0.017	25.897	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.038	0.021	23.136	-0.183	-0.183	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.020	0.005	24.970	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.078	-0.038	26.304	0.200	0.200	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.024	-0.004	20.912	-0.349	-0.349	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.017	0.008	22.516	-0.240	-0.240	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.000	-0.017	24.164	-0.088	-0.088	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.032	-0.009	23.344	0.222	0.222	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.016	0.001	18.427	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.856	0.911	22.316	10.692	10.692	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.078	-0.051	25.354	0.310	0.310	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.002	-0.002	23.678	0.318	0.318	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.054	-0.020	24.020	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.756	-0.839	18.224	-16.298	-16.298	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.780	-0.893	15.827	-17.615	-17.615	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.000	-0.009	18.246	0.366	0.366	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.797	-0.869	15.406	-17.534	-17.534	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.020	-0.007	15.112	0.314	0.314	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.024	0.028	19.494	0.457	0.457	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.921	-0.942	21.518	-13.059	-13.059	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.001	-0.004	17.461	0.380	0.380	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.006	0.004	21.798	0.326	0.326	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.811	-0.872	24.285	-9.466	-9.466	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.922	-0.953	22.799	-12.686	-12.686	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.036	-0.009	22.510	0.049	0.049	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.906	0.932	25.216	9.638	9.638	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.077	-0.031	28.358	0.391	0.391	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.825	-0.928	25.291	-11.498	-11.498	0.000	0.000	0.000	0.000
272	A	272	CYS	0	-0.076	-0.030	25.872	-0.181	-0.181	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.017	0.004	27.730	0.248	0.248	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.838	-0.927	30.036	-9.472	-9.472	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.053	-0.015	25.074	0.184	0.184	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.015	-0.007	28.118	0.140	0.140	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.021	-0.005	31.576	0.279	0.279	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.007	0.005	30.753	0.479	0.479	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.005	0.004	30.559	0.138	0.138	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.009	-0.007	32.561	0.230	0.230	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.051	-0.039	36.005	0.329	0.329	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.000	0.003	30.914	0.088	0.088	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.763	-0.860	34.350	-9.002	-9.002	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.825	0.897	37.455	7.789	7.789	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.837	-0.907	38.763	-7.784	-7.784	0.000	0.000	0.000	0.000
286	A	286	TRP	0	0.018	0.011	38.642	0.122	0.122	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.005	-0.002	40.592	0.148	0.148	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.850	-0.901	44.126	-6.752	-6.752	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.021	0.013	41.972	0.168	0.168	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.029	-0.003	42.835	0.088	0.088	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.027	-0.016	45.000	0.119	0.119	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.810	0.923	45.366	7.026	7.026	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.845	-0.902	49.839	-6.385	-6.385	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.022	-0.009	52.022	0.150	0.150	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.040	-0.030	51.410	-0.131	-0.131	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.000	0.019	50.065	0.075	0.075	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.013	-0.009	53.210	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.038	0.017	52.884	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.005	0.007	45.830	-0.117	-0.117	0.000	0.000	0.000	0.000
300	A	300	ASN	0	0.062	0.019	49.328	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.943	0.933	45.876	6.756	6.756	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.883	-0.907	46.784	-6.451	-6.451	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.009	-0.002	47.794	-0.095	-0.095	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.002	0.013	41.479	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	305	CYS	0	-0.019	-0.019	43.436	-0.197	-0.197	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.058	-0.048	43.757	-0.117	-0.117	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.028	-0.001	40.096	-0.107	-0.107	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.023	0.020	38.288	-0.148	-0.148	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.843	-0.887	39.519	-7.287	-7.287	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.030	-0.019	40.972	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.018	-0.009	37.089	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.017	-0.016	35.160	-0.270	-0.270	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.005	-0.023	36.107	-0.324	-0.324	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.016	-0.003	37.313	-0.097	-0.097	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.850	0.930	32.628	8.909	8.909	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.006	0.027	32.706	-0.156	-0.156	0.000	0.000	0.000	0.000
317	A	317	GLN	0	0.020	0.017	33.346	-0.154	-0.154	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.033	-0.008	33.317	-0.075	-0.075	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.018	-0.010	28.369	-0.264	-0.264	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.041	-0.009	29.970	-0.214	-0.214	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.055	-0.027	29.359	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.912	-0.956	33.302	-8.181	-8.181	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.054	-0.037	36.363	-0.114	-0.114	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.018	0.025	36.738	0.164	0.164	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.014	-0.009	38.291	0.197	0.197	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.012	0.016	42.418	0.011	0.011	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.001	-0.003	45.428	-0.106	-0.106	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.850	0.930	45.324	6.934	6.934	0.000	0.000	0.000	0.000
329	A	329	SER	0	0.008	0.003	46.869	-0.117	-0.117	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.050	0.016	45.704	-0.076	-0.076	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.018	0.002	46.063	0.137	0.137	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.001	0.002	44.064	0.129	0.129	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.021	-0.013	47.425	-0.115	-0.115	0.000	0.000	0.000	0.000
334	A	334	TRP	0	0.041	0.018	46.796	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.007	0.007	42.048	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.028	-0.029	45.078	-0.236	-0.236	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.037	-0.010	46.300	0.008	0.008	0.000	0.000	0.000	0.000
338	A	338	TRP	0	-0.087	-0.061	44.731	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	339	LEU	-1	-0.871	-0.903	39.577	-7.707	-7.707	0.000	0.000	0.000	0.000

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