FMO DATABASE

FMODB ID: NZ59Q

Calculation Name: 2C1C-A-Xray547

Preferred Name: Carboxypeptidase B

Target Type: SINGLE PROTEIN

Ligand Name: yttrium ion

Ligand 3-letter code: Y1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C1C

Chain ID: A

ChEMBL ID: CHEMBL6098

UniProt ID: Q3T905

Base Structure: X-ray

Registration Date: 2025-10-03

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4956010.308601
FMO2-HF: Nuclear repulsion	4833640.392716
FMO2-HF: Total energy	-122369.915884
FMO2-MP2: Total energy	-122731.130759

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:7:LEU)

Summations of interaction energy for fragment #1(A:7: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.
-233.453	-228.605	2.932	-2.199	-5.583	-0.013

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.910

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	9	TYR	0	0.058	0.032	2.380	-0.504	2.628	2.535	-1.718	-3.949	-0.010
4	A	10	ASP	-1	-0.857	-0.926	4.493	-38.093	-37.857	-0.001	-0.020	-0.215	0.000
78	A	81	TRP	0	0.033	0.008	2.409	-3.178	-2.613	0.391	-0.157	-0.799	-0.001
81	A	84	HIS	1	0.784	0.880	4.696	38.016	38.219	-0.001	-0.017	-0.186	0.000
289	A	287	GLU	-1	-0.795	-0.891	3.635	-38.103	-37.391	0.008	-0.287	-0.434	-0.002
5	A	11	ASN	0	-0.108	-0.070	7.085	2.232	2.232	0.000	0.000	0.000	0.000
6	A	12	TYR	0	0.001	-0.023	8.708	-2.218	-2.218	0.000	0.000	0.000	0.000
7	A	13	GLN	0	-0.002	-0.002	6.435	2.630	2.630	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.784	-0.888	9.969	-17.836	-17.836	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.004	-0.001	11.215	-1.511	-1.511	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.809	-0.900	12.634	-20.278	-20.278	0.000	0.000	0.000	0.000
11	A	17	VAL	0	-0.030	-0.007	6.484	-0.863	-0.863	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.048	-0.022	7.951	-3.262	-3.262	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.851	-0.942	9.880	-20.250	-20.250	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.923	-0.957	8.920	-23.996	-23.996	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.094	-0.060	5.707	-0.400	-0.400	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.010	-0.010	8.089	0.830	0.830	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.779	-0.882	11.685	-19.746	-19.746	0.000	0.000	0.000	0.000
18	A	24	TYR	0	-0.030	-0.001	6.783	1.034	1.034	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.033	-0.020	8.295	1.117	1.117	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.005	-0.006	11.566	1.455	1.455	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.974	-0.986	13.694	-19.408	-19.408	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.820	0.925	10.730	23.486	23.486	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.043	-0.038	9.098	1.207	1.207	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.076	0.048	15.520	0.444	0.444	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.963	-0.981	18.721	-13.978	-13.978	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.061	-0.024	16.810	0.484	0.484	0.000	0.000	0.000	0.000
27	A	33	ALA	0	-0.008	-0.004	15.246	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.015	0.011	17.183	0.151	0.151	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.011	0.005	15.217	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.042	-0.019	18.124	0.941	0.941	0.000	0.000	0.000	0.000
31	A	37	ASN	0	0.012	-0.002	19.318	-0.962	-0.962	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.024	-0.010	21.329	0.630	0.630	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.019	-0.016	23.713	0.663	0.663	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.931	-0.953	23.649	-12.220	-12.220	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.030	-0.058	23.302	0.337	0.337	0.000	0.000	0.000	0.000
36	A	42	PHE	0	0.008	-0.007	25.308	0.426	0.426	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.933	-0.972	25.244	-11.804	-11.804	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.014	0.018	25.877	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.790	0.878	19.659	13.699	13.699	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.009	0.017	18.273	0.560	0.560	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.000	0.002	19.509	-0.597	-0.597	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.788	0.892	14.903	20.077	20.077	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.010	-0.021	17.162	-0.328	-0.328	0.000	0.000	0.000	0.000
44	A	50	ILE	0	-0.004	0.009	13.754	0.184	0.184	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.908	0.955	16.874	13.198	13.198	0.000	0.000	0.000	0.000
46	A	52	ILE	0	0.018	0.006	14.222	-0.283	-0.283	0.000	0.000	0.000	0.000
47	A	53	SER	0	-0.034	-0.051	18.093	0.831	0.831	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.005	-0.002	19.888	0.002	0.002	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.004	-0.003	21.921	0.294	0.294	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.035	-0.021	23.923	0.031	0.031	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.009	-0.023	21.211	0.213	0.213	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.921	-0.937	25.968	-10.149	-10.149	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.862	-0.927	28.559	-9.519	-9.519	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.869	-0.934	29.160	-10.068	-10.068	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.121	-0.072	31.392	0.279	0.279	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.833	0.940	23.120	12.505	12.505	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.010	0.005	26.961	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.023	-0.020	23.171	-0.457	-0.457	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.023	-0.003	19.804	0.328	0.328	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.018	-0.022	20.428	-0.452	-0.452	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.016	0.003	15.775	0.236	0.236	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.786	-0.841	17.959	-14.351	-14.351	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.089	0.035	16.414	0.018	0.018	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.018	0.016	17.472	0.112	0.112	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.019	0.015	18.468	0.417	0.417	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.074	-0.059	22.002	0.954	0.954	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.025	-0.001	20.743	-0.648	-0.648	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.828	0.924	19.697	11.189	11.189	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.777	-0.872	19.462	-13.854	-13.854	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.005	-0.030	14.889	-0.919	-0.919	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.015	0.016	12.011	-1.666	-1.666	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.023	-0.020	13.387	-1.057	-1.057	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.028	0.025	12.742	-0.653	-0.653	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.006	0.009	8.709	-1.361	-1.361	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.027	-0.010	8.682	-1.278	-1.278	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.013	0.014	10.908	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.028	-0.013	7.504	-1.711	-1.711	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.040	0.017	7.471	0.525	0.525	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.007	0.003	9.338	0.758	0.758	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.820	0.905	7.270	23.002	23.002	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.039	-0.001	9.655	1.744	1.744	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.037	-0.020	10.815	1.325	1.325	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.842	-0.899	5.508	-44.841	-44.841	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.904	-0.953	7.190	-27.287	-27.287	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.017	0.018	9.247	0.530	0.530	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.042	-0.054	11.677	0.546	0.546	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.817	-0.866	13.432	-17.384	-17.384	0.000	0.000	0.000	0.000
90	A	97	ASN	0	-0.007	-0.003	16.446	-0.245	-0.245	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.736	-0.846	18.591	-13.084	-13.084	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.026	-0.012	16.435	0.483	0.483	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.029	0.025	15.714	0.094	0.094	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.923	-0.960	19.943	-11.782	-11.782	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.828	0.899	23.240	12.226	12.226	0.000	0.000	0.000	0.000
96	A	103	PHE	0	-0.005	0.003	20.972	0.403	0.403	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.767	-0.809	21.630	-12.745	-12.745	0.000	0.000	0.000	0.000
98	A	105	TRP	0	-0.002	-0.041	17.090	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.017	-0.006	18.982	-0.124	-0.124	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.006	0.005	13.136	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.013	0.007	16.281	-0.350	-0.350	0.000	0.000	0.000	0.000
102	A	109	PRO	0	0.017	-0.005	12.422	0.508	0.508	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.018	-0.001	14.506	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.012	0.012	17.115	0.413	0.413	0.000	0.000	0.000	0.000
105	A	112	ASN	0	-0.051	-0.045	20.677	0.754	0.754	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.049	0.028	18.656	-0.301	-0.301	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.740	-0.840	19.673	-13.475	-13.475	0.000	0.000	0.000	0.000
108	A	115	GLY	0	0.009	0.001	22.512	0.115	0.115	0.000	0.000	0.000	0.000
109	A	116	TYR	0	-0.023	-0.027	12.862	0.471	0.471	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.838	0.914	16.567	17.968	17.968	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.040	-0.032	19.248	0.158	0.158	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.084	-0.054	19.568	0.143	0.143	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.027	-0.008	13.571	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	121	THR	0	-0.046	-0.043	18.932	0.059	0.059	0.000	0.000	0.000	0.000
115	A	122	ASN	0	-0.089	-0.023	21.675	0.286	0.286	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.838	-0.913	24.302	-10.772	-10.772	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.829	0.903	18.022	16.317	16.317	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.012	-0.010	22.490	-0.400	-0.400	0.000	0.000	0.000	0.000
119	A	126	TRP	0	0.013	0.027	24.861	0.616	0.616	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.769	0.844	24.413	10.600	10.600	0.000	0.000	0.000	0.000
121	A	128	LYS	1	0.838	0.959	25.293	9.590	9.590	0.000	0.000	0.000	0.000
122	A	129	THR	0	0.033	0.021	25.836	-0.435	-0.435	0.000	0.000	0.000	0.000
123	A	130	ARG	1	0.911	0.948	25.497	11.620	11.620	0.000	0.000	0.000	0.000
124	A	131	SER	0	-0.037	-0.029	28.318	0.297	0.297	0.000	0.000	0.000	0.000
125	A	132	THR	0	-0.049	-0.011	31.325	0.223	0.223	0.000	0.000	0.000	0.000
126	A	133	ASN	0	0.049	0.004	34.728	0.214	0.214	0.000	0.000	0.000	0.000
127	A	134	ASN	0	0.019	0.002	37.859	0.082	0.082	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.009	0.012	40.701	0.369	0.369	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.045	0.015	40.664	-0.214	-0.214	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.003	0.000	40.565	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.010	0.001	36.528	-0.217	-0.217	0.000	0.000	0.000	0.000
132	A	136	GLN	0	0.027	0.018	35.841	-0.459	-0.459	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.023	-0.003	35.694	-0.216	-0.216	0.000	0.000	0.000	0.000
134	A	138	CYS	0	-0.109	-0.077	34.908	-0.459	-0.459	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.936	0.963	31.212	9.782	9.782	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.021	0.017	30.223	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.020	-0.007	30.564	0.371	0.371	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.765	-0.886	29.141	-11.246	-11.246	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.078	0.027	27.548	0.248	0.248	0.000	0.000	0.000	0.000
140	A	144	ASN	0	-0.001	-0.001	26.679	0.155	0.155	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.850	0.927	28.669	10.203	10.203	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.048	-0.031	31.002	0.179	0.179	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.028	0.029	26.726	0.158	0.158	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.936	-0.969	32.685	-8.008	-8.008	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.023	-0.013	34.504	0.115	0.115	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.013	-0.006	36.360	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	151	TRP	0	0.068	0.046	35.699	0.232	0.232	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.056	-0.031	37.538	0.104	0.104	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.033	-0.014	39.187	0.138	0.138	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.004	-0.001	38.272	0.185	0.185	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.068	0.042	36.328	-0.221	-0.221	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.048	-0.020	35.432	-0.312	-0.312	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.006	-0.009	37.393	0.232	0.232	0.000	0.000	0.000	0.000
154	A	158	ASN	0	0.072	0.030	38.939	-0.259	-0.259	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.021	-0.004	40.338	0.101	0.101	0.000	0.000	0.000	0.000
156	A	160	PRO	0	0.037	0.013	37.525	-0.188	-0.188	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.009	0.014	35.699	-0.217	-0.217	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.769	-0.913	30.236	-10.908	-10.908	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.038	-0.005	31.435	-0.328	-0.328	0.000	0.000	0.000	0.000
160	A	165	TYR	0	-0.052	-0.011	33.857	0.226	0.226	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.078	0.040	33.922	-0.303	-0.303	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.058	0.033	35.124	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	168	THR	0	-0.066	-0.041	35.763	0.173	0.173	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.042	-0.038	37.552	0.286	0.286	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.063	0.046	36.047	-0.239	-0.239	0.000	0.000	0.000	0.000
166	A	171	PHE	0	0.002	-0.014	30.999	0.129	0.129	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.028	-0.008	33.991	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.780	-0.815	29.112	-10.164	-10.164	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.024	-0.002	27.088	0.107	0.107	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.773	-0.910	24.326	-11.962	-11.962	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.001	-0.008	25.505	-0.383	-0.383	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.826	0.898	27.879	10.003	10.003	0.000	0.000	0.000	0.000
173	A	178	VAL	0	0.032	0.032	23.095	0.118	0.118	0.000	0.000	0.000	0.000
174	A	179	VAL	0	0.019	0.009	23.246	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.804	0.877	25.583	9.871	9.871	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.815	-0.884	28.428	-10.026	-10.026	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.018	0.009	22.071	0.157	0.157	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.022	-0.017	26.277	0.167	0.167	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.012	0.014	28.146	0.242	0.242	0.000	0.000	0.000	0.000
180	A	185	GLU	-1	-0.868	-0.921	27.212	-11.371	-11.371	0.000	0.000	0.000	0.000
181	A	186	HIS	1	0.812	0.879	26.058	11.498	11.498	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.008	0.022	28.831	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.031	-0.019	31.232	0.044	0.044	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.774	0.881	26.701	10.949	10.949	0.000	0.000	0.000	0.000
185	A	189	MET	0	-0.035	0.004	25.497	-0.493	-0.493	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.025	0.016	26.403	0.280	0.280	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.050	-0.033	21.577	0.167	0.167	0.000	0.000	0.000	0.000
188	A	192	TYR	0	-0.068	-0.062	22.569	0.003	0.003	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.017	-0.012	18.660	0.300	0.300	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.032	-0.022	20.465	-0.428	-0.428	0.000	0.000	0.000	0.000
191	A	195	MET	0	0.018	0.018	15.620	0.690	0.690	0.000	0.000	0.000	0.000
192	A	196	HIS	1	0.824	0.932	18.856	13.042	13.042	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.028	-0.012	18.940	-0.814	-0.814	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.033	0.009	21.058	0.209	0.209	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.015	-0.013	22.314	0.551	0.551	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.042	0.002	21.510	0.092	0.092	0.000	0.000	0.000	0.000
197	A	201	MET	0	0.002	0.004	22.499	0.643	0.643	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.024	0.002	21.502	-0.476	-0.476	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.005	0.003	24.728	0.507	0.507	0.000	0.000	0.000	0.000
200	A	204	TYR	0	-0.006	-0.018	27.038	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.008	0.022	29.760	0.297	0.297	0.000	0.000	0.000	0.000
202	A	206	TRP	0	-0.095	-0.047	32.927	0.007	0.007	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.098	0.033	33.711	0.075	0.075	0.000	0.000	0.000	0.000
204	A	208	HIS	0	-0.034	-0.010	34.507	-0.109	-0.109	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.794	-0.888	37.836	-7.551	-7.551	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.004	0.008	37.078	0.135	0.135	0.000	0.000	0.000	0.000
207	A	211	SER	0	-0.099	-0.063	38.160	0.060	0.060	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.005	-0.011	37.475	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.017	0.026	35.201	0.127	0.127	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.061	0.007	37.034	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.037	-0.024	32.641	0.257	0.257	0.000	0.000	0.000	0.000
212	A	216	ALA	0	0.023	0.016	34.095	-0.252	-0.252	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.011	0.012	34.080	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.055	0.038	32.500	-0.137	-0.137	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.028	0.019	29.403	-0.277	-0.277	0.000	0.000	0.000	0.000
216	A	220	HIS	0	0.067	0.054	29.104	-0.430	-0.430	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.051	-0.037	29.999	-0.124	-0.124	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.015	-0.008	25.247	-0.154	-0.154	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.061	0.030	25.505	-0.409	-0.409	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.015	-0.013	25.309	-0.329	-0.329	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.061	-0.024	25.695	-0.147	-0.147	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.011	0.051	21.307	-0.521	-0.521	0.000	0.000	0.000	0.000
223	A	227	ALA	0	0.053	0.022	21.275	-0.432	-0.432	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.074	-0.035	22.543	-0.254	-0.254	0.000	0.000	0.000	0.000
225	A	229	VAL	0	0.009	0.009	18.571	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	230	ILE	0	0.020	0.030	17.128	-0.546	-0.546	0.000	0.000	0.000	0.000
227	A	231	GLN	0	0.011	0.001	18.929	-0.478	-0.478	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.067	-0.022	20.886	0.034	0.034	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.027	-0.023	15.231	-0.654	-0.654	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.012	0.031	15.671	-0.859	-0.859	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.010	-0.001	14.074	0.430	0.430	0.000	0.000	0.000	0.000
232	A	236	PRO	0	-0.021	-0.031	18.070	0.384	0.384	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.046	-0.021	19.004	0.302	0.302	0.000	0.000	0.000	0.000
234	A	236	PHE	0	0.014	0.010	15.922	-0.141	-0.141	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.027	0.000	21.317	0.447	0.447	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.028	-0.023	23.015	-0.392	-0.392	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.052	0.001	18.105	0.244	0.244	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.060	-0.010	24.350	0.528	0.528	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.021	-0.018	26.160	-0.291	-0.291	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.007	-0.017	28.531	0.387	0.387	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.001	-0.005	30.514	-0.246	-0.246	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.013	0.008	30.180	0.067	0.067	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.038	0.019	31.539	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.072	-0.044	34.672	0.092	0.092	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.054	-0.011	29.259	0.092	0.092	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.021	-0.006	27.926	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.027	0.000	31.657	0.016	0.016	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.092	-0.047	30.057	0.265	0.265	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.008	0.007	35.209	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.051	-0.041	31.497	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.014	0.009	35.216	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.012	-0.003	33.976	-0.188	-0.188	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.001	-0.001	29.390	-0.324	-0.324	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.013	-0.004	25.180	0.326	0.326	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.786	-0.878	27.074	-10.619	-10.619	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.749	-0.873	28.330	-9.209	-9.209	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.034	-0.036	30.851	0.264	0.264	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.073	0.035	28.402	0.236	0.236	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.802	0.898	30.478	9.408	9.408	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.098	-0.061	32.643	0.291	0.291	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.023	-0.010	31.202	0.251	0.251	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.009	0.007	34.703	0.087	0.087	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.014	0.026	27.917	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.011	0.020	30.254	0.094	0.094	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.023	-0.017	27.377	0.207	0.207	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.023	-0.030	26.389	-0.253	-0.253	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.018	-0.038	23.737	0.299	0.299	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.040	-0.032	23.780	-0.622	-0.622	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.005	-0.037	18.680	0.200	0.200	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.882	-0.944	20.813	-13.108	-13.108	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.009	0.000	15.190	0.145	0.145	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.004	-0.005	16.671	0.610	0.610	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.048	0.026	18.283	-0.744	-0.744	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.042	-0.019	18.301	0.501	0.501	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.054	-0.039	21.911	0.420	0.420	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.017	0.012	24.879	-0.255	-0.255	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.028	0.024	27.379	0.247	0.247	0.000	0.000	0.000	0.000
278	A	277	TRP	0	0.020	-0.009	25.692	-0.347	-0.347	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.888	-0.952	22.512	-12.780	-12.780	0.000	0.000	0.000	0.000
280	A	278	GLY	0	-0.006	0.012	21.144	-0.645	-0.645	0.000	0.000	0.000	0.000
281	A	279	PHE	0	-0.033	-0.021	20.586	-0.365	-0.365	0.000	0.000	0.000	0.000
282	A	280	HIS	0	-0.036	-0.004	16.470	-0.744	-0.744	0.000	0.000	0.000	0.000
283	A	281	LEU	0	0.048	0.044	13.913	0.358	0.358	0.000	0.000	0.000	0.000
284	A	282	PRO	0	-0.012	0.003	15.230	-1.072	-1.072	0.000	0.000	0.000	0.000
285	A	283	PRO	0	0.048	0.011	11.429	-0.329	-0.329	0.000	0.000	0.000	0.000
286	A	284	GLN	0	0.039	0.021	10.249	-2.391	-2.391	0.000	0.000	0.000	0.000
287	A	285	TYR	0	-0.008	-0.011	10.978	0.158	0.158	0.000	0.000	0.000	0.000
288	A	286	ILE	0	-0.008	0.022	7.746	0.539	0.539	0.000	0.000	0.000	0.000
290	A	288	GLN	0	-0.077	-0.042	7.243	0.092	0.092	0.000	0.000	0.000	0.000
291	A	289	VAL	0	0.035	0.009	10.334	0.784	0.784	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.056	-0.016	7.695	0.606	0.606	0.000	0.000	0.000	0.000
293	A	291	ARG	1	0.838	0.917	4.925	31.439	31.439	0.000	0.000	0.000	0.000
294	A	292	GLU	-1	-0.813	-0.912	10.073	-16.033	-16.033	0.000	0.000	0.000	0.000
295	A	293	THR	0	-0.022	-0.039	12.844	1.354	1.354	0.000	0.000	0.000	0.000
296	A	294	TRP	0	-0.051	-0.025	10.910	0.219	0.219	0.000	0.000	0.000	0.000
297	A	295	GLU	-1	-0.872	-0.943	12.941	-16.618	-16.618	0.000	0.000	0.000	0.000
298	A	296	GLY	0	0.010	0.000	15.620	0.958	0.958	0.000	0.000	0.000	0.000
299	A	297	ILE	0	0.005	-0.007	13.871	0.783	0.783	0.000	0.000	0.000	0.000
300	A	298	VAL	0	0.007	0.016	15.145	0.818	0.818	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.050	-0.030	17.815	0.808	0.808	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.026	-0.013	20.535	0.616	0.616	0.000	0.000	0.000	0.000
303	A	301	ALA	0	0.013	0.003	19.875	0.539	0.539	0.000	0.000	0.000	0.000
304	A	302	ARG	1	0.804	0.882	18.915	14.135	14.135	0.000	0.000	0.000	0.000
305	A	303	ARG	1	0.936	0.973	23.432	10.804	10.804	0.000	0.000	0.000	0.000
306	A	304	ALA	0	-0.013	-0.007	24.811	0.447	0.447	0.000	0.000	0.000	0.000
307	A	305	GLY	0	0.011	-0.001	25.701	0.281	0.281	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.979	-0.990	27.242	-9.962	-9.962	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.100	-0.062	29.651	0.371	0.371	0.000	0.000	0.000	0.000
310	A	308	PHE	0	-0.018	0.003	29.797	0.124	0.124	0.000	0.000	0.000	0.000
311	A	309	ARG	0	0.011	0.032	31.853	0.414	0.414	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)