FMO DATABASE

FMODB ID: YM6V2

Calculation Name: 2ICS-A-Xray549

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid | adenine | zinc ion

Ligand 3-letter code: KCX | ADE | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ICS

Chain ID: A

ChEMBL ID:

UniProt ID: Q837K0

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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6125412.634241
FMO2-HF: Nuclear repulsion	5983914.597462
FMO2-HF: Total energy	-141498.036779
FMO2-MP2: Total energy	-141914.163901

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-39.525	-35.649	17.618	-11.663	-9.828	0.003

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.101 / q_NPA : -0.040

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	6	ASP	-1	-0.803	-0.910	3.808	2.448	3.971	-0.016	-0.600	-0.906	0.001
35	A	38	GLY	0	0.012	-0.007	4.302	-1.635	-1.624	-0.001	-0.006	-0.003	0.000
36	A	39	SER	0	-0.032	-0.021	1.811	-28.407	-27.815	13.449	-7.595	-6.445	0.034
37	A	40	ALA	0	-0.004	-0.009	2.279	-16.396	-14.871	4.187	-3.443	-2.269	-0.032
38	A	41	LYS	1	0.887	0.952	4.073	-1.244	-1.019	-0.001	-0.019	-0.205	0.000
4	A	7	LEU	0	-0.012	-0.005	6.303	1.469	1.469	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.051	-0.021	6.859	-1.628	-1.628	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.011	0.010	8.962	0.893	0.893	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.826	0.878	10.612	2.343	2.343	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.054	-0.053	14.275	0.188	0.188	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.064	0.050	17.268	0.151	0.151	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.014	0.004	19.065	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.007	-0.008	21.287	0.056	0.056	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.025	0.005	23.362	0.060	0.060	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.018	-0.011	26.087	0.116	0.116	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.017	0.019	26.827	0.019	0.019	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.044	-0.011	22.897	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.034	0.009	19.818	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.057	-0.036	16.419	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.746	-0.830	12.538	-2.409	-2.409	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.021	-0.005	12.389	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.002	0.008	6.933	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.017	0.014	8.268	0.334	0.334	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.962	0.962	5.723	8.397	8.397	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.915	-0.952	7.958	-1.002	-1.002	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.897	0.962	10.271	1.219	1.219	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.958	0.997	11.775	2.518	2.518	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.025	0.018	11.403	-0.772	-0.772	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.065	-0.041	7.883	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.013	-0.020	8.776	-0.371	-0.371	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.028	0.016	10.494	0.197	0.197	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.015	0.001	13.077	0.100	0.100	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.054	0.031	14.825	0.065	0.065	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.056	-0.039	13.008	0.289	0.289	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.020	0.011	7.553	-0.425	-0.425	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.032	-0.018	8.461	0.575	0.575	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.898	-0.941	6.485	0.752	0.752	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.064	-0.054	8.215	-1.051	-1.051	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.047	0.042	10.401	0.358	0.358	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.012	-0.017	12.610	-0.506	-0.506	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.003	0.011	16.028	0.157	0.157	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.861	-0.919	19.149	-0.292	-0.292	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.008	-0.008	22.704	-0.089	-0.089	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.011	0.003	24.290	0.060	0.060	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.062	-0.037	21.865	0.041	0.041	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.046	-0.017	22.887	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.010	-0.010	18.137	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.029	-0.024	21.572	0.018	0.018	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.019	0.006	20.622	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.015	-0.001	21.201	0.107	0.107	0.000	0.000	0.000	0.000
53	A	56	TRP	0	-0.035	-0.026	22.689	0.047	0.047	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.002	-0.006	25.810	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.773	-0.862	28.724	-0.393	-0.393	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.806	-0.919	32.360	-0.489	-0.489	0.000	0.000	0.000	0.000
57	A	60	HIS	0	-0.060	-0.043	34.223	0.043	0.043	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.037	0.018	33.557	0.020	0.020	0.000	0.000	0.000	0.000
59	A	62	HIS	1	0.780	0.889	36.648	0.269	0.269	0.000	0.000	0.000	0.000
60	A	63	CYS	0	-0.040	-0.010	32.904	0.006	0.006	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.073	0.047	35.713	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.959	-0.994	35.242	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.866	0.941	38.642	0.101	0.101	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.056	0.004	41.613	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.010	-0.008	43.602	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.023	-0.027	46.888	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.076	-0.046	43.510	0.004	0.004	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.034	0.029	40.116	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.695	-0.841	36.992	-0.191	-0.191	0.000	0.000	0.000	0.000
70	A	73	TYR	0	0.017	0.013	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.037	0.011	30.516	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.770	-0.878	27.564	-0.285	-0.285	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.922	-0.975	29.893	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.048	-0.027	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.019	0.023	29.112	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.000	-0.010	23.819	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.891	0.960	26.466	0.126	0.126	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.813	0.917	28.757	0.287	0.287	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.034	0.018	25.799	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.074	-0.016	25.927	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.015	-0.003	21.838	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.008	-0.001	24.515	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.002	-0.001	26.726	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.025	0.019	30.440	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.751	-0.843	32.944	-0.250	-0.250	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.036	0.018	36.000	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.005	-0.003	39.028	0.018	0.018	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.046	-0.065	39.425	0.021	0.021	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.019	0.016	39.490	0.016	0.016	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.033	0.013	41.698	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.016	-0.024	42.106	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.958	-0.980	42.585	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.013	-0.030	42.463	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.008	0.005	36.885	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.017	0.002	36.898	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.842	-0.917	36.435	-0.104	-0.104	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.019	-0.030	34.402	0.004	0.004	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.030	0.021	28.809	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.887	-0.946	31.863	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.072	-0.046	31.743	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.032	-0.010	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.067	-0.034	27.385	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.066	-0.021	26.413	0.028	0.028	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.057	-0.014	27.503	0.028	0.028	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.882	0.937	23.222	0.114	0.114	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.038	-0.039	23.171	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.049	-0.017	21.551	0.053	0.053	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.016	0.002	25.312	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.012	0.008	25.296	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.016	0.001	30.783	0.028	0.028	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.049	-0.004	34.587	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.021	-0.002	37.592	0.022	0.022	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.029	-0.031	40.140	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.022	0.010	43.661	0.006	0.006	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.047	-0.038	46.285	0.014	0.014	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.883	0.921	46.413	0.137	0.137	0.000	0.000	0.000	0.000
117	A	120	TRP	0	0.018	0.004	45.952	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.025	0.028	44.800	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	ILE	0	-0.101	-0.040	43.774	0.009	0.009	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.022	-0.008	47.138	0.007	0.007	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.017	-0.001	48.827	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.015	0.004	50.456	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.863	-0.935	52.218	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.813	-0.890	48.648	-0.196	-0.196	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.026	0.031	49.551	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.004	0.020	53.260	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.859	-0.903	55.947	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.072	0.022	55.032	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.067	-0.045	54.851	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.907	0.956	51.328	0.137	0.137	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.018	0.024	49.865	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.003	0.008	49.833	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.119	0.054	47.622	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.013	-0.020	46.370	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.063	-0.029	45.756	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.027	0.025	42.601	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.827	0.915	41.718	0.242	0.242	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.893	0.958	40.973	0.156	0.156	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.059	0.025	39.505	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.000	0.003	36.959	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.064	-0.043	36.086	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.937	-0.963	36.114	-0.198	-0.198	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.023	0.002	33.227	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.033	0.008	31.208	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.965	-0.972	27.030	-0.521	-0.521	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.042	-0.024	28.346	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.021	-0.016	31.019	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.016	0.012	30.292	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.038	0.005	33.561	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.038	-0.008	37.227	0.024	0.024	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.836	0.932	40.844	0.278	0.278	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.045	0.022	42.958	0.016	0.016	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.758	0.847	46.077	0.190	0.190	0.000	0.000	0.000	0.000
154	A	157	MET	0	0.029	0.030	48.662	0.013	0.013	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.010	-0.006	51.648	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.972	0.985	53.858	0.158	0.158	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.060	-0.039	53.649	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.041	-0.013	50.510	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.019	0.000	53.643	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.009	0.012	55.700	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.916	-0.965	59.274	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.096	-0.045	57.135	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.018	0.016	58.695	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.032	0.007	54.351	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	THR	0	0.034	0.014	54.728	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.023	-0.026	52.278	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.018	0.013	48.778	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.899	-0.947	50.412	-0.208	-0.208	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.023	-0.010	51.250	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.004	-0.002	46.689	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.802	0.870	45.698	0.309	0.309	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.071	-0.034	47.575	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.009	-0.018	43.979	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	GLN	0	0.008	0.022	41.749	0.009	0.009	0.000	0.000	0.000	0.000
175	A	178	GLN	0	0.039	0.033	43.164	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.941	-0.967	45.066	-0.229	-0.229	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.050	-0.047	40.412	0.009	0.009	0.000	0.000	0.000	0.000
178	A	181	GLN	0	-0.037	-0.023	38.411	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.860	-0.928	39.085	-0.378	-0.378	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.046	0.003	36.922	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.021	0.009	35.477	0.022	0.022	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.019	0.020	38.765	0.015	0.015	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.012	0.001	38.454	0.004	0.004	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.017	-0.006	42.028	0.022	0.022	0.000	0.000	0.000	0.000
185	A	188	HIS	0	-0.017	-0.007	45.454	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.029	0.020	46.635	0.012	0.012	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.006	-0.020	49.733	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.017	-0.012	52.537	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.084	0.080	56.221	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.052	-0.018	58.273	0.007	0.007	0.000	0.000	0.000	0.000
191	A	194	PRO	0	0.042	0.001	54.686	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	HIS	0	0.027	0.006	56.683	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.006	0.001	50.975	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.897	-0.956	53.812	-0.214	-0.214	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.872	-0.953	55.477	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.021	-0.020	50.461	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.000	-0.013	49.092	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	201	ALA	0	-0.047	-0.005	51.338	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.010	-0.013	51.586	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.042	0.012	45.206	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.900	-0.950	45.811	-0.313	-0.313	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.934	0.960	39.664	0.471	0.471	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.004	0.001	39.554	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.750	-0.839	39.868	-0.353	-0.353	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.007	-0.015	38.030	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.007	0.006	41.392	0.023	0.023	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.006	-0.024	41.074	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	HIS	1	0.788	0.886	43.261	0.294	0.294	0.000	0.000	0.000	0.000
209	A	212	CYS	0	-0.024	0.011	43.922	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	PHE	0	0.016	-0.010	43.070	0.008	0.008	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.015	-0.004	47.330	0.021	0.021	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.030	0.003	49.628	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.859	0.949	50.949	0.218	0.218	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.882	-0.932	55.291	-0.166	-0.166	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.079	-0.048	55.123	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.054	0.042	52.351	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.008	-0.011	48.304	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.012	0.005	52.385	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.845	-0.922	54.678	-0.183	-0.183	0.000	0.000	0.000	0.000
220	A	223	GLN	0	-0.011	-0.026	57.166	0.005	0.005	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.039	-0.003	59.994	0.006	0.006	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.096	-0.068	60.854	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.876	-0.912	57.708	-0.208	-0.208	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.897	0.954	55.975	0.228	0.228	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.029	-0.009	49.896	0.003	0.003	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.852	0.930	54.134	0.215	0.215	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.871	-0.939	54.370	-0.239	-0.239	0.000	0.000	0.000	0.000
228	A	231	PHE	0	0.032	0.004	54.301	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.008	0.003	50.940	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	233	TRP	0	0.005	-0.013	47.466	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.049	-0.033	49.850	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.001	0.000	48.951	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	236	TYR	0	-0.007	-0.012	42.204	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.023	-0.013	45.223	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.764	0.892	46.434	0.287	0.287	0.000	0.000	0.000	0.000
236	A	239	GLY	0	-0.003	-0.009	42.902	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.013	0.002	42.331	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.011	0.007	37.957	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	PHE	0	0.004	-0.012	41.142	0.017	0.017	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.703	-0.797	38.183	-0.429	-0.429	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.027	-0.005	39.443	0.027	0.027	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.033	0.021	39.918	0.022	0.022	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.011	-0.010	40.773	0.021	0.021	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.039	0.016	42.365	0.014	0.014	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.018	-0.019	44.262	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.919	-0.963	47.230	-0.179	-0.179	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.057	-0.055	45.933	0.008	0.008	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.050	0.037	43.890	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.003	-0.026	46.483	0.009	0.009	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.002	-0.014	44.496	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	254	HIS	0	-0.009	-0.011	48.440	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.036	0.007	49.223	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.022	0.018	45.011	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.763	-0.864	46.776	-0.261	-0.261	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.063	-0.024	48.699	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	ALA	0	0.012	0.007	46.809	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	LEU	0	-0.010	0.002	43.250	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.820	0.885	46.560	0.243	0.243	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.811	-0.882	49.988	-0.252	-0.252	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.014	0.003	46.469	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.072	-0.012	45.137	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.805	0.883	39.118	0.467	0.467	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.012	0.017	39.910	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.023	-0.007	37.648	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	268	SER	0	0.020	-0.009	35.081	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.049	-0.035	34.782	0.040	0.040	0.000	0.000	0.000	0.000
267	A	270	SER	0	0.055	0.010	34.652	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	271	THR	0	-0.033	-0.065	36.064	0.031	0.031	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.848	-0.917	38.541	-0.234	-0.234	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.019	0.003	36.304	0.022	0.022	0.000	0.000	0.000	0.000
271	A	274	TYR	0	-0.022	-0.024	39.371	0.006	0.006	0.000	0.000	0.000	0.000
272	A	275	ILE	0	0.014	0.023	40.504	0.002	0.002	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.931	0.965	41.484	0.137	0.137	0.000	0.000	0.000	0.000
274	A	277	ASN	0	0.003	-0.003	42.206	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.814	0.893	36.576	0.174	0.174	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.914	-0.967	40.564	-0.124	-0.124	0.000	0.000	0.000	0.000
277	A	280	ASN	0	-0.083	-0.056	42.486	0.013	0.013	0.000	0.000	0.000	0.000
278	A	281	GLY	0	0.022	0.044	43.710	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	PRO	0	-0.047	-0.035	44.734	0.008	0.008	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.057	-0.025	39.399	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.063	0.040	38.970	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.767	-0.886	33.965	-0.301	-0.301	0.000	0.000	0.000	0.000
283	A	286	LEU	0	0.051	0.040	30.756	0.010	0.010	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.050	0.030	32.005	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	288	THR	0	-0.026	-0.040	33.737	0.005	0.005	0.000	0.000	0.000	0.000
286	A	289	THR	0	-0.044	-0.030	36.796	0.023	0.023	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.041	-0.002	30.292	0.003	0.003	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.744	-0.860	36.001	-0.328	-0.328	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.773	0.875	38.055	0.277	0.277	0.000	0.000	0.000	0.000
290	A	293	LEU	0	0.042	0.012	38.651	0.011	0.011	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.812	0.893	36.955	0.415	0.415	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.073	-0.041	39.369	0.006	0.006	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.038	-0.011	42.903	0.012	0.012	0.000	0.000	0.000	0.000
294	A	297	GLY	0	-0.012	-0.002	42.494	0.008	0.008	0.000	0.000	0.000	0.000
295	A	298	TYR	0	0.005	0.008	38.030	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.880	-0.939	34.683	-0.557	-0.557	0.000	0.000	0.000	0.000
297	A	300	TRP	0	0.053	-0.021	31.675	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	301	PRO	0	-0.014	-0.014	30.057	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.755	-0.859	30.781	-0.526	-0.526	0.000	0.000	0.000	0.000
300	A	303	ILE	0	-0.035	-0.017	32.846	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.021	0.005	26.744	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	305	GLU	-1	-0.892	-0.914	28.933	-0.823	-0.823	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.861	0.926	29.963	0.537	0.537	0.000	0.000	0.000	0.000
304	A	307	VAL	0	0.017	0.011	29.032	0.038	0.038	0.000	0.000	0.000	0.000
305	A	308	THR	0	-0.059	-0.049	25.550	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.872	0.941	26.859	0.889	0.889	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.017	0.022	28.040	0.011	0.011	0.000	0.000	0.000	0.000
308	A	311	PRO	0	0.015	0.013	29.747	0.016	0.016	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.012	-0.008	26.849	0.016	0.016	0.000	0.000	0.000	0.000
310	A	313	GLU	-1	-0.953	-0.985	28.827	-0.811	-0.811	0.000	0.000	0.000	0.000
311	A	314	ASN	0	-0.085	-0.051	31.128	0.020	0.020	0.000	0.000	0.000	0.000
312	A	315	PHE	0	-0.005	-0.016	32.244	0.043	0.043	0.000	0.000	0.000	0.000
313	A	316	HIS	0	0.025	0.020	30.453	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	317	LEU	0	0.018	0.030	26.149	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.018	-0.034	24.498	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	319	GLN	0	-0.032	-0.003	19.776	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	LYS	1	0.809	0.886	20.581	0.884	0.884	0.000	0.000	0.000	0.000
318	A	321	GLY	0	0.084	0.039	22.742	0.003	0.003	0.000	0.000	0.000	0.000
319	A	322	THR	0	-0.064	-0.075	22.352	0.029	0.029	0.000	0.000	0.000	0.000
320	A	323	LEU	0	0.003	-0.002	17.336	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.809	-0.874	17.798	-1.655	-1.655	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.023	-0.018	12.134	-0.090	-0.090	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.044	-0.024	13.978	0.261	0.261	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.810	0.926	15.415	1.733	1.733	0.000	0.000	0.000	0.000
325	A	328	ASP	-1	-0.783	-0.892	15.826	-1.699	-1.699	0.000	0.000	0.000	0.000
326	A	329	ALA	0	-0.075	-0.035	13.479	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.750	-0.860	15.582	-0.932	-0.932	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.045	-0.040	15.508	-0.149	-0.149	0.000	0.000	0.000	0.000
329	A	332	THR	0	0.016	0.016	19.472	0.093	0.093	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.033	-0.010	17.292	-0.088	-0.088	0.000	0.000	0.000	0.000
331	A	334	PHE	0	0.043	0.004	21.952	0.110	0.110	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.006	0.003	25.471	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	336	ILE	0	0.034	0.015	28.222	0.008	0.008	0.000	0.000	0.000	0.000
334	A	337	GLN	0	-0.010	-0.003	31.361	0.019	0.019	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.008	0.006	34.311	0.004	0.004	0.000	0.000	0.000	0.000
336	A	339	GLU	-1	-0.812	-0.899	37.869	-0.206	-0.206	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.927	-0.950	40.022	-0.220	-0.220	0.000	0.000	0.000	0.000
338	A	341	LYS	1	0.833	0.908	37.528	0.296	0.296	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.032	-0.018	42.769	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	343	LEU	0	-0.005	0.001	40.823	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	344	THR	0	0.002	0.004	44.926	0.004	0.004	0.000	0.000	0.000	0.000
342	A	345	ASP	-1	-0.732	-0.852	45.842	-0.228	-0.228	0.000	0.000	0.000	0.000
343	A	346	SER	0	-0.032	-0.013	47.230	0.005	0.005	0.000	0.000	0.000	0.000
344	A	347	ASN	0	-0.066	-0.030	48.896	0.003	0.003	0.000	0.000	0.000	0.000
345	A	348	GLY	0	0.033	0.030	51.215	0.008	0.008	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.054	-0.011	50.986	0.006	0.006	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.001	-0.011	48.943	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	351	ARG	1	0.767	0.857	46.335	0.232	0.232	0.000	0.000	0.000	0.000
349	A	352	VAL	0	0.024	0.009	45.622	0.004	0.004	0.000	0.000	0.000	0.000
350	A	353	ALA	0	0.019	0.024	40.673	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	354	LYS	1	0.909	0.932	41.895	0.252	0.252	0.000	0.000	0.000	0.000
352	A	355	GLU	-1	-0.824	-0.876	36.475	-0.410	-0.410	0.000	0.000	0.000	0.000
353	A	356	GLN	0	-0.024	-0.006	35.811	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	ILE	0	-0.044	-0.021	29.321	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.790	0.867	30.471	0.300	0.300	0.000	0.000	0.000	0.000
356	A	359	PRO	0	0.015	0.005	26.295	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	360	ILE	0	-0.011	-0.010	23.174	0.048	0.048	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.852	0.921	18.525	0.363	0.363	0.000	0.000	0.000	0.000
359	A	362	THR	0	0.007	0.002	21.715	-0.122	-0.122	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.054	-0.030	15.130	0.050	0.050	0.000	0.000	0.000	0.000
361	A	364	ILE	0	0.034	0.025	18.338	-0.077	-0.077	0.000	0.000	0.000	0.000
362	A	365	GLY	0	0.036	0.027	16.533	0.084	0.084	0.000	0.000	0.000	0.000
363	A	366	GLY	0	-0.071	-0.065	13.023	-0.038	-0.038	0.000	0.000	0.000	0.000
364	A	367	GLN	0	-0.074	-0.025	13.293	0.282	0.282	0.000	0.000	0.000	0.000
365	A	368	ILE	0	0.012	0.000	13.439	-0.122	-0.122	0.000	0.000	0.000	0.000
366	A	369	TYR	0	0.001	-0.003	17.481	0.205	0.205	0.000	0.000	0.000	0.000
367	A	370	ASP	-1	-0.889	-0.942	21.236	-0.262	-0.262	0.000	0.000	0.000	0.000
368	A	371	ASN	-1	-0.889	-0.927	23.058	-0.345	-0.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)