FMO DATABASE

FMODB ID: KQ6G3

Calculation Name: 1YLO-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YLO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5265993.798693
FMO2-HF: Nuclear repulsion	5132166.282428
FMO2-HF: Total energy	-133827.516265
FMO2-MP2: Total energy	-134210.222193

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-137.749	-134.432	1.347	-1.929	-2.735	-0.025

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.908

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	2	ASP	-1	-0.717	-0.812	3.852	-29.897	-28.474	-0.010	-0.557	-0.856	-0.001
321	A	320	LEU	0	0.006	-0.012	2.178	-7.809	-5.915	1.358	-1.343	-1.909	-0.024
324	A	323	GLU	-1	-0.866	-0.925	4.377	-59.090	-59.090	-0.001	-0.029	0.030	0.000
4	A	3	LEU	0	0.001	-0.025	6.531	4.214	4.214	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.074	-0.035	8.623	3.638	3.638	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.047	0.023	9.633	2.074	2.074	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.001	-0.005	9.863	1.731	1.731	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.827	0.896	11.947	19.336	19.336	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.018	0.011	14.344	1.357	1.357	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.021	0.007	13.347	1.213	1.213	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.062	-0.032	16.033	1.092	1.092	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.773	-0.878	17.704	-15.720	-15.720	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.028	0.032	19.784	0.891	0.891	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.802	-0.851	21.730	-12.834	-12.834	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.012	0.010	23.558	0.434	0.434	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.016	0.009	25.362	-0.257	-0.257	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.048	0.007	28.119	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.051	-0.012	30.049	0.437	0.437	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.067	-0.035	29.899	0.402	0.402	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.735	-0.863	24.787	-11.821	-11.821	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.039	-0.034	24.745	-0.737	-0.737	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.746	-0.840	23.247	-13.024	-13.024	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.013	0.010	19.141	-0.677	-0.677	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.926	0.946	20.295	11.261	11.261	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.060	-0.035	21.025	0.391	0.391	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.034	0.027	16.245	-0.301	-0.301	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.021	-0.020	16.772	-0.744	-0.744	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.011	-0.006	18.626	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.877	-0.926	18.836	-15.408	-15.408	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.829	-0.907	13.137	-24.414	-24.414	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.016	0.012	16.613	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.004	0.006	19.068	0.292	0.292	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.851	0.926	12.848	21.942	21.942	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.075	-0.033	13.670	-0.579	-0.579	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.068	-0.030	18.152	0.646	0.646	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.849	0.934	18.525	16.140	16.140	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.820	-0.896	21.489	-12.903	-12.903	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.007	-0.010	22.146	-0.390	-0.390	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.880	0.949	24.716	12.014	12.014	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.030	0.005	25.751	-0.425	-0.425	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.722	-0.819	28.792	-10.612	-10.612	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.028	-0.027	31.061	0.033	0.033	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.031	-0.014	31.135	0.275	0.275	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.018	0.009	29.478	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.006	-0.029	26.062	-0.549	-0.549	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.045	-0.022	21.844	0.384	0.384	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.009	-0.003	23.007	-0.389	-0.389	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.009	0.004	18.202	0.447	0.447	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.717	0.854	21.027	12.044	12.044	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.004	0.004	15.332	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.014	-0.005	19.356	-0.460	-0.460	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.845	-0.908	21.695	-11.160	-11.160	0.000	0.000	0.000	0.000
53	A	52	SER	0	0.014	-0.001	24.563	0.008	0.008	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.017	-0.006	26.632	0.132	0.132	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.013	0.017	26.786	0.378	0.378	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.075	-0.038	25.668	0.275	0.275	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.865	0.941	25.610	10.161	10.161	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.007	0.001	20.743	0.223	0.223	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.010	0.001	22.065	-0.319	-0.319	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.001	0.000	15.977	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	60	CYS	0	-0.050	-0.029	19.422	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.064	0.037	17.515	-0.641	-0.641	0.000	0.000	0.000	0.000
63	A	62	HIS	1	0.825	0.923	19.635	14.474	14.474	0.000	0.000	0.000	0.000
64	A	63	MET	0	-0.028	-0.021	20.905	-0.603	-0.603	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.830	-0.897	22.224	-12.477	-12.477	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.747	-0.855	23.194	-14.046	-14.046	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.071	-0.030	24.699	0.521	0.521	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.034	0.011	27.318	-0.335	-0.335	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.044	-0.026	29.884	0.370	0.370	0.000	0.000	0.000	0.000
70	A	69	MET	0	0.005	0.023	33.151	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.012	0.010	35.880	0.236	0.236	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.912	0.960	38.790	7.434	7.434	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.043	-0.038	41.960	0.218	0.218	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.044	0.026	43.124	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.032	-0.027	45.774	0.131	0.131	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.898	0.929	48.767	5.961	5.961	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.825	-0.907	49.376	-6.243	-6.243	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.027	0.030	46.435	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.008	0.006	44.109	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.039	0.020	39.459	0.118	0.118	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.821	-0.887	41.159	-7.277	-7.277	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.009	-0.010	36.776	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.051	-0.026	38.291	0.222	0.222	0.000	0.000	0.000	0.000
84	A	83	PRO	0	0.011	0.001	34.296	-0.180	-0.180	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.018	-0.007	30.921	0.210	0.210	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.124	0.052	30.506	-0.409	-0.409	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.052	-0.019	30.186	0.453	0.453	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.042	0.035	29.978	-0.353	-0.353	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.902	0.937	26.191	11.991	11.991	0.000	0.000	0.000	0.000
90	A	89	MET	0	0.011	0.011	31.790	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.016	-0.020	32.273	0.116	0.116	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.041	-0.008	29.809	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.897	0.937	31.710	8.982	8.982	0.000	0.000	0.000	0.000
94	A	93	GLN	0	-0.020	-0.013	34.758	0.211	0.211	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.017	-0.007	34.627	-0.290	-0.290	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.038	-0.013	29.868	-0.612	-0.612	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.010	0.008	29.171	0.192	0.192	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.033	-0.018	29.611	-0.386	-0.386	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.820	0.889	22.928	13.139	13.139	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.003	-0.002	30.792	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	100	THR	0	-0.017	0.002	29.520	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.001	0.001	31.996	0.019	0.019	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.926	0.950	33.993	7.834	7.834	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.941	-0.959	35.479	-8.552	-8.552	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.764	-0.856	30.070	-10.869	-10.869	0.000	0.000	0.000	0.000
106	A	105	CYS	0	-0.070	-0.020	30.720	-0.245	-0.245	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.797	0.852	25.919	12.044	12.044	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.013	0.001	31.239	0.061	0.061	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.009	0.010	30.904	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.029	0.002	32.642	0.363	0.363	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.067	-0.018	33.644	-0.321	-0.321	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.014	0.001	34.142	0.243	0.243	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.842	-0.930	36.039	-8.262	-8.262	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.041	0.006	38.559	0.049	0.049	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.893	-0.918	40.858	-7.077	-7.077	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.885	0.927	40.362	7.518	7.518	0.000	0.000	0.000	0.000
117	A	116	GLN	0	-0.020	-0.010	43.106	0.238	0.238	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.005	-0.004	44.894	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.058	-0.033	39.933	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.854	-0.917	40.053	-8.067	-8.067	0.000	0.000	0.000	0.000
121	A	120	VAL	0	-0.005	-0.015	38.019	0.130	0.130	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.022	-0.021	39.790	-0.181	-0.181	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.022	-0.020	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	MET	0	-0.015	0.015	37.313	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.861	0.905	40.179	7.159	7.159	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.003	-0.002	35.973	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.861	-0.929	38.618	-7.483	-7.483	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.003	-0.020	37.063	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.022	-0.003	39.204	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.048	-0.006	42.126	0.149	0.149	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.906	0.941	44.495	6.445	6.445	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.038	-0.024	47.765	0.163	0.163	0.000	0.000	0.000	0.000
133	A	132	TYR	0	0.011	-0.005	47.326	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.864	-0.929	47.018	-6.677	-6.677	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.798	-0.892	45.061	-6.916	-6.916	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.001	0.003	41.617	-0.186	-0.186	0.000	0.000	0.000	0.000
137	A	136	MET	0	-0.056	-0.021	42.622	-0.156	-0.156	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.057	-0.045	44.061	-0.179	-0.179	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.012	0.006	39.478	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.010	0.002	38.973	-0.244	-0.244	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.001	0.004	37.501	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.756	0.870	39.517	7.828	7.828	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.007	-0.009	39.848	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	143	GLY	0	-0.013	-0.015	38.602	0.058	0.058	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.792	-0.888	35.741	-8.921	-8.921	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.778	0.854	28.005	11.203	11.203	0.000	0.000	0.000	0.000
147	A	146	VAL	0	-0.018	-0.008	31.667	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.026	-0.023	26.187	0.051	0.051	0.000	0.000	0.000	0.000
149	A	148	PHE	0	0.044	0.007	25.743	0.341	0.341	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.861	-0.912	25.979	-11.866	-11.866	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.097	-0.073	21.020	0.090	0.090	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.029	-0.008	19.193	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	152	PHE	0	-0.014	-0.019	11.095	-0.127	-0.127	0.000	0.000	0.000	0.000
154	A	153	GLN	0	-0.048	-0.034	15.927	0.461	0.461	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.009	0.007	10.980	-0.985	-0.985	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.011	-0.012	13.156	1.663	1.663	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.010	-0.021	13.232	-1.323	-1.323	0.000	0.000	0.000	0.000
158	A	157	HIS	0	-0.035	-0.024	13.007	-0.542	-0.542	0.000	0.000	0.000	0.000
159	A	158	GLN	0	0.035	0.019	7.954	0.801	0.801	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.875	0.945	9.497	19.583	19.583	0.000	0.000	0.000	0.000
161	A	160	VAL	0	0.013	0.016	9.922	-0.174	-0.174	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.000	-0.013	12.714	1.061	1.061	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.067	0.032	16.277	-0.309	-0.309	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.831	0.923	18.188	14.406	14.406	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.032	0.027	19.061	-0.900	-0.900	0.000	0.000	0.000	0.000
166	A	165	PHE	0	-0.027	-0.012	14.355	-0.900	-0.900	0.000	0.000	0.000	0.000
167	A	166	ASP	-1	-0.803	-0.878	16.954	-15.039	-15.039	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.707	-0.856	18.040	-16.766	-16.766	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.761	0.860	16.469	14.644	14.644	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.055	-0.027	11.870	-1.770	-1.770	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.009	-0.030	12.238	-2.590	-2.590	0.000	0.000	0.000	0.000
172	A	171	CYS	0	-0.031	-0.008	14.340	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.000	-0.005	5.279	-0.838	-0.838	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.014	-0.002	8.607	-1.662	-1.662	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.001	0.014	10.935	-0.506	-0.506	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.009	0.007	10.934	0.307	0.307	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.088	-0.068	6.347	1.660	1.660	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.044	0.016	8.794	-0.238	-0.238	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.002	0.010	11.212	1.142	1.142	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.743	0.825	8.003	31.749	31.749	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.902	-0.906	8.421	-30.494	-30.494	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.002	-0.009	10.083	1.679	1.679	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.783	0.891	13.178	22.474	22.474	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.836	-0.914	15.790	-16.181	-16.181	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.057	-0.023	15.374	0.424	0.424	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.921	-0.953	17.475	-12.698	-12.698	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.002	-0.010	16.930	-0.620	-0.620	0.000	0.000	0.000	0.000
188	A	187	PRO	0	-0.048	-0.015	20.529	0.834	0.834	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.025	0.005	22.005	0.651	0.651	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.821	-0.890	22.761	-12.216	-12.216	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.007	-0.003	17.775	0.172	0.172	0.000	0.000	0.000	0.000
192	A	191	TRP	0	-0.058	-0.046	21.093	0.092	0.092	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.013	-0.003	15.291	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.018	-0.020	19.181	0.514	0.514	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.038	0.017	19.883	-0.442	-0.442	0.000	0.000	0.000	0.000
196	A	195	SER	0	0.011	-0.021	21.525	0.530	0.530	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.033	-0.028	24.504	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.039	-0.056	27.264	0.392	0.392	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.766	-0.888	25.594	-10.986	-10.986	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.878	-0.945	25.373	-11.932	-11.932	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.069	-0.041	28.649	0.429	0.429	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.067	-0.032	31.064	0.493	0.493	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.038	0.022	30.685	-0.292	-0.292	0.000	0.000	0.000	0.000
204	A	203	ARG	1	0.885	0.944	30.684	9.695	9.695	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.068	0.042	28.626	0.193	0.193	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.053	0.024	26.899	-0.139	-0.139	0.000	0.000	0.000	0.000
207	A	206	GLN	0	-0.022	0.015	27.774	0.349	0.349	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.086	-0.067	30.932	0.324	0.324	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.018	0.007	26.641	0.150	0.150	0.000	0.000	0.000	0.000
210	A	209	THR	0	0.035	-0.002	28.083	-0.173	-0.173	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.847	0.915	29.109	9.256	9.256	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.027	-0.003	30.184	0.149	0.149	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.004	0.016	25.656	0.010	0.010	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.048	-0.029	28.895	0.240	0.240	0.000	0.000	0.000	0.000
215	A	214	PRO	0	-0.056	-0.027	26.508	0.102	0.102	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.813	-0.901	28.073	-10.311	-10.311	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.034	-0.028	23.931	0.156	0.156	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.009	0.003	23.758	-0.335	-0.335	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.016	-0.013	17.900	0.109	0.109	0.000	0.000	0.000	0.000
220	A	219	VAL	0	-0.019	-0.007	20.433	-0.248	-0.248	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.025	-0.022	14.401	-0.446	-0.446	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.804	-0.921	18.110	-13.721	-13.721	0.000	0.000	0.000	0.000
223	A	222	THR	0	-0.089	-0.034	17.252	-0.997	-0.997	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.012	0.013	19.149	0.928	0.928	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.024	0.003	20.310	-0.431	-0.431	0.000	0.000	0.000	0.000
226	A	225	TRP	0	-0.037	-0.021	22.683	0.570	0.570	0.000	0.000	0.000	0.000
227	A	226	ALA	0	-0.012	-0.009	25.328	0.026	0.026	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.955	0.978	28.707	9.740	9.740	0.000	0.000	0.000	0.000
229	A	228	ASN	0	0.024	0.002	23.362	-0.572	-0.572	0.000	0.000	0.000	0.000
230	A	229	PHE	0	0.005	-0.009	23.894	-0.511	-0.511	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.842	-0.894	26.409	-10.731	-10.731	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.019	-0.011	22.681	-0.562	-0.562	0.000	0.000	0.000	0.000
233	A	232	GLY	0	0.051	0.033	25.599	-0.097	-0.097	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.007	-0.011	26.941	-0.312	-0.312	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.009	0.001	28.241	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.028	-0.017	23.458	-0.432	-0.432	0.000	0.000	0.000	0.000
237	A	236	HIS	1	0.897	0.952	22.805	11.992	11.992	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.843	0.884	20.046	12.319	12.319	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.073	-0.035	19.832	-0.384	-0.384	0.000	0.000	0.000	0.000
240	A	239	ILE	0	-0.041	-0.012	15.109	-0.517	-0.517	0.000	0.000	0.000	0.000
241	A	240	GLY	0	-0.019	-0.008	13.328	0.581	0.581	0.000	0.000	0.000	0.000
242	A	241	ASN	0	-0.075	-0.028	14.414	-0.824	-0.824	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.059	0.046	13.037	0.607	0.607	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.044	-0.014	12.053	1.037	1.037	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.033	-0.007	14.742	1.355	1.355	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.003	0.004	18.073	-0.553	-0.553	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.023	-0.012	20.604	0.587	0.587	0.000	0.000	0.000	0.000
248	A	247	LEU	0	0.026	0.008	23.602	0.201	0.201	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.006	-0.011	26.779	0.334	0.334	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.724	-0.815	27.156	-11.596	-11.596	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.826	0.904	29.249	9.323	9.323	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.110	-0.076	29.937	0.282	0.282	0.000	0.000	0.000	0.000
253	A	252	LEU	0	0.038	0.032	26.517	0.126	0.126	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.033	-0.022	30.181	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.036	0.029	26.334	0.060	0.060	0.000	0.000	0.000	0.000
256	A	255	PRO	0	0.008	-0.002	27.620	0.277	0.277	0.000	0.000	0.000	0.000
257	A	256	PRO	0	0.027	0.006	28.268	-0.333	-0.333	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.856	0.942	28.682	9.268	9.268	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.012	0.014	23.892	-0.241	-0.241	0.000	0.000	0.000	0.000
260	A	259	THR	0	0.039	0.006	23.885	-0.446	-0.446	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.032	0.032	23.653	-0.515	-0.515	0.000	0.000	0.000	0.000
262	A	261	TRP	0	0.023	0.009	20.750	-0.441	-0.441	0.000	0.000	0.000	0.000
263	A	262	ILE	0	0.038	0.014	18.753	-0.590	-0.590	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.921	-0.971	19.499	-13.574	-13.574	0.000	0.000	0.000	0.000
265	A	264	THR	0	-0.095	-0.054	20.795	-0.267	-0.267	0.000	0.000	0.000	0.000
266	A	265	VAL	0	0.040	0.016	16.857	-0.356	-0.356	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.011	-0.008	16.000	-0.998	-0.998	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.016	-0.010	16.493	-0.767	-0.767	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.883	-0.912	18.707	-16.091	-16.091	0.000	0.000	0.000	0.000
270	A	269	ILE	0	-0.065	-0.030	12.589	-0.532	-0.532	0.000	0.000	0.000	0.000
271	A	270	GLY	0	-0.019	-0.002	13.533	-1.649	-1.649	0.000	0.000	0.000	0.000
272	A	271	VAL	0	-0.052	-0.023	11.320	-1.025	-1.025	0.000	0.000	0.000	0.000
273	A	272	PRO	0	-0.039	-0.011	13.564	1.293	1.293	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.041	0.003	15.508	-0.909	-0.909	0.000	0.000	0.000	0.000
275	A	274	GLN	0	-0.081	-0.052	16.949	1.989	1.989	0.000	0.000	0.000	0.000
276	A	275	ALA	0	0.037	0.024	20.259	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.787	-0.895	23.065	-12.305	-12.305	0.000	0.000	0.000	0.000
278	A	277	MET	0	-0.037	-0.008	24.800	0.226	0.226	0.000	0.000	0.000	0.000
279	A	278	PHE	0	-0.039	-0.017	22.682	0.150	0.150	0.000	0.000	0.000	0.000
280	A	279	SER	0	0.011	-0.008	28.691	0.200	0.200	0.000	0.000	0.000	0.000
281	A	280	ASN	0	-0.074	-0.036	31.313	0.429	0.429	0.000	0.000	0.000	0.000
282	A	281	GLY	0	0.046	0.023	29.121	0.195	0.195	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.024	0.012	29.431	0.087	0.087	0.000	0.000	0.000	0.000
284	A	283	THR	0	-0.020	-0.026	24.431	-0.237	-0.237	0.000	0.000	0.000	0.000
285	A	284	ASP	-1	-0.724	-0.850	24.260	-12.434	-12.434	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.043	0.008	25.569	0.257	0.257	0.000	0.000	0.000	0.000
287	A	286	GLY	0	0.007	0.000	26.474	0.292	0.292	0.000	0.000	0.000	0.000
288	A	287	ALA	0	-0.044	-0.025	29.535	0.397	0.397	0.000	0.000	0.000	0.000
289	A	288	VAL	0	-0.026	-0.004	25.922	0.321	0.321	0.000	0.000	0.000	0.000
290	A	289	HIS	0	-0.021	-0.003	29.295	0.415	0.415	0.000	0.000	0.000	0.000
291	A	290	LEU	0	0.010	0.006	30.650	0.318	0.318	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.042	-0.017	31.517	0.326	0.326	0.000	0.000	0.000	0.000
293	A	292	GLY	0	-0.021	-0.009	33.907	-0.040	-0.040	0.000	0.000	0.000	0.000
294	A	293	THR	0	-0.028	-0.026	36.452	0.206	0.206	0.000	0.000	0.000	0.000
295	A	294	GLY	0	-0.018	0.009	34.358	0.134	0.134	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.011	-0.005	28.206	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	296	PRO	0	0.007	0.009	28.167	-0.134	-0.134	0.000	0.000	0.000	0.000
298	A	297	THR	0	0.013	-0.003	25.386	-0.468	-0.468	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.038	-0.024	20.861	0.370	0.370	0.000	0.000	0.000	0.000
300	A	299	VAL	0	0.050	0.032	21.524	-0.318	-0.318	0.000	0.000	0.000	0.000
301	A	300	MET	0	-0.035	-0.010	17.240	-0.092	-0.092	0.000	0.000	0.000	0.000
302	A	301	GLY	0	0.101	0.054	15.025	-0.151	-0.151	0.000	0.000	0.000	0.000
303	A	302	PRO	0	-0.016	0.001	11.965	0.093	0.093	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.040	0.027	14.017	1.320	1.320	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.024	-0.032	15.725	-0.822	-0.822	0.000	0.000	0.000	0.000
306	A	305	ARG	1	0.876	0.948	18.231	16.357	16.357	0.000	0.000	0.000	0.000
307	A	306	HIS	0	0.019	-0.003	20.472	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	307	GLY	0	0.116	0.052	22.083	-0.538	-0.538	0.000	0.000	0.000	0.000
309	A	308	HIS	1	0.758	0.869	23.674	12.942	12.942	0.000	0.000	0.000	0.000
310	A	309	CYS	0	-0.024	-0.002	25.269	0.503	0.503	0.000	0.000	0.000	0.000
311	A	310	ALA	0	0.090	0.057	24.885	-0.448	-0.448	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.018	0.018	21.148	-0.473	-0.473	0.000	0.000	0.000	0.000
313	A	312	SER	0	-0.059	-0.032	19.055	0.624	0.624	0.000	0.000	0.000	0.000
314	A	313	ILE	0	-0.013	-0.007	15.959	-0.537	-0.537	0.000	0.000	0.000	0.000
315	A	314	ALA	0	0.085	0.036	12.994	0.633	0.633	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.808	-0.897	10.869	-25.911	-25.911	0.000	0.000	0.000	0.000
317	A	316	CYS	0	-0.007	-0.019	5.939	-0.477	-0.477	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.875	0.933	6.750	19.164	19.164	0.000	0.000	0.000	0.000
319	A	318	ASP	-1	-0.750	-0.873	8.457	-23.422	-23.422	0.000	0.000	0.000	0.000
320	A	319	ILE	0	0.002	0.002	7.185	0.301	0.301	0.000	0.000	0.000	0.000
322	A	321	GLN	0	0.023	0.009	5.549	1.470	1.470	0.000	0.000	0.000	0.000
323	A	322	MET	0	0.018	0.021	8.812	2.477	2.477	0.000	0.000	0.000	0.000
325	A	324	GLN	0	-0.007	-0.005	7.451	0.674	0.674	0.000	0.000	0.000	0.000
326	A	325	LEU	0	0.007	0.001	8.810	2.385	2.385	0.000	0.000	0.000	0.000
327	A	326	LEU	0	0.009	0.001	11.765	1.918	1.918	0.000	0.000	0.000	0.000
328	A	327	SER	0	0.000	-0.025	10.894	2.836	2.836	0.000	0.000	0.000	0.000
329	A	328	ALA	0	-0.013	-0.009	12.656	1.762	1.762	0.000	0.000	0.000	0.000
330	A	329	LEU	0	-0.005	0.005	14.520	1.591	1.591	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.017	0.004	15.189	1.263	1.263	0.000	0.000	0.000	0.000
332	A	331	GLN	0	-0.052	-0.034	13.249	1.861	1.861	0.000	0.000	0.000	0.000
333	A	332	ARG	1	0.788	0.866	16.476	18.136	18.136	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.027	0.011	20.929	0.827	0.827	0.000	0.000	0.000	0.000
335	A	334	THR	0	0.033	0.024	22.768	0.367	0.367	0.000	0.000	0.000	0.000
336	A	335	ARG	1	0.887	0.937	26.012	10.596	10.596	0.000	0.000	0.000	0.000
337	A	336	GLU	-1	-0.881	-0.942	29.366	-9.439	-9.439	0.000	0.000	0.000	0.000
338	A	337	THR	0	0.000	-0.003	24.716	0.149	0.149	0.000	0.000	0.000	0.000
339	A	338	VAL	0	0.016	-0.010	26.237	0.114	0.114	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.016	0.001	28.679	0.238	0.238	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.038	-0.024	30.744	0.060	0.060	0.000	0.000	0.000	0.000
342	A	341	LEU	0	-0.034	-0.020	25.702	0.163	0.163	0.000	0.000	0.000	0.000
343	A	342	THR	0	-0.069	-0.041	30.259	0.022	0.022	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.836	-0.892	33.091	-8.143	-8.143	0.000	0.000	0.000	0.000
345	A	344	PHE	0	-0.085	-0.056	34.333	-0.164	-0.164	0.000	0.000	0.000	0.000
346	A	345	ARG	0	-0.059	-0.013	38.622	0.423	0.423	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)