FMO DATABASE

FMODB ID: YVG42

Calculation Name: 2P4H-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q40316

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4650682.205252
FMO2-HF: Nuclear repulsion	4529363.183839
FMO2-HF: Total energy	-121319.021413
FMO2-MP2: Total energy	-121674.086536

3D Structure

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(X:5:LYS)

Summations of interaction energy for fragment #1(X:5:LYS)

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.
-157.977	-145.388	12.165	-10.376	-14.377	-0.111

Interaction energy analysis for fragmet #1(X:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.957

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	X	7	ARG	1	0.901	0.952	3.786	16.615	18.621	-0.034	-1.123	-0.849	0.004
4	X	8	VAL	0	0.031	0.023	5.894	0.644	0.644	0.000	0.000	0.000	0.000
5	X	9	CYS	0	-0.009	0.000	8.518	1.181	1.181	0.000	0.000	0.000	0.000
6	X	10	VAL	0	0.016	0.016	11.339	-0.031	-0.031	0.000	0.000	0.000	0.000
7	X	11	THR	0	0.021	-0.008	13.917	0.736	0.736	0.000	0.000	0.000	0.000
8	X	12	GLY	0	-0.019	-0.004	17.716	-0.274	-0.274	0.000	0.000	0.000	0.000
9	X	13	GLY	0	0.053	0.012	17.137	-0.198	-0.198	0.000	0.000	0.000	0.000
10	X	14	THR	0	-0.008	-0.016	18.043	-0.347	-0.347	0.000	0.000	0.000	0.000
11	X	15	GLY	0	0.007	0.010	20.622	0.564	0.564	0.000	0.000	0.000	0.000
12	X	16	PHE	0	0.033	0.009	20.161	-0.736	-0.736	0.000	0.000	0.000	0.000
13	X	17	LEU	0	0.040	0.023	16.751	-0.600	-0.600	0.000	0.000	0.000	0.000
14	X	18	GLY	0	0.041	0.023	16.347	-1.207	-1.207	0.000	0.000	0.000	0.000
15	X	19	SER	0	-0.021	-0.031	15.327	-1.246	-1.246	0.000	0.000	0.000	0.000
16	X	20	TRP	0	-0.012	-0.019	13.285	-0.200	-0.200	0.000	0.000	0.000	0.000
17	X	21	ILE	0	0.023	0.003	11.173	-1.851	-1.851	0.000	0.000	0.000	0.000
18	X	22	ILE	0	-0.025	0.001	10.634	-2.630	-2.630	0.000	0.000	0.000	0.000
19	X	23	LYS	1	0.856	0.927	10.666	21.530	21.530	0.000	0.000	0.000	0.000
20	X	24	SER	0	0.019	0.016	8.665	-2.888	-2.888	0.000	0.000	0.000	0.000
21	X	25	LEU	0	0.003	-0.006	6.154	-5.449	-5.449	0.000	0.000	0.000	0.000
22	X	26	LEU	0	-0.042	-0.014	5.707	-6.460	-6.460	0.000	0.000	0.000	0.000
23	X	27	GLU	-1	-0.882	-0.925	7.428	-30.878	-30.878	0.000	0.000	0.000	0.000
24	X	28	ASN	0	-0.074	-0.037	2.686	-9.126	-8.202	0.073	-0.267	-0.730	-0.002
25	X	29	GLY	0	-0.017	-0.017	2.156	-39.044	-35.865	5.721	-4.152	-4.748	-0.061
26	X	30	TYR	0	-0.103	-0.080	2.129	-5.352	-0.593	6.340	-4.109	-6.990	-0.046
27	X	31	SER	0	-0.052	-0.020	3.556	5.762	5.992	0.008	0.029	-0.267	0.000
28	X	32	VAL	0	0.000	-0.025	6.092	-1.100	-1.100	0.000	0.000	0.000	0.000
29	X	33	ASN	0	0.073	0.041	9.403	1.051	1.051	0.000	0.000	0.000	0.000
30	X	34	THR	0	-0.020	-0.016	12.657	-0.255	-0.255	0.000	0.000	0.000	0.000
31	X	35	THR	0	0.039	0.025	15.627	0.731	0.731	0.000	0.000	0.000	0.000
32	X	36	ILE	0	-0.017	-0.015	19.226	-0.265	-0.265	0.000	0.000	0.000	0.000
33	X	37	ARG	1	0.972	0.984	21.695	11.641	11.641	0.000	0.000	0.000	0.000
34	X	38	ALA	0	-0.016	-0.005	25.204	-0.063	-0.063	0.000	0.000	0.000	0.000
35	X	39	ASP	-1	-0.893	-0.950	27.954	-10.001	-10.001	0.000	0.000	0.000	0.000
36	X	40	PRO	0	-0.009	-0.021	30.300	0.173	0.173	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.830	-0.904	33.505	-8.024	-8.024	0.000	0.000	0.000	0.000
38	X	42	ARG	1	0.805	0.893	30.815	8.536	8.536	0.000	0.000	0.000	0.000
39	X	43	LYS	1	0.884	0.945	23.437	11.662	11.662	0.000	0.000	0.000	0.000
40	X	44	ARG	1	0.918	0.969	26.990	9.730	9.730	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.826	-0.928	26.084	-11.627	-11.627	0.000	0.000	0.000	0.000
42	X	46	VAL	0	-0.009	0.001	20.547	-0.152	-0.152	0.000	0.000	0.000	0.000
43	X	47	SER	0	0.044	0.031	20.668	-0.779	-0.779	0.000	0.000	0.000	0.000
44	X	48	PHE	0	-0.012	0.001	20.184	-0.452	-0.452	0.000	0.000	0.000	0.000
45	X	49	LEU	0	-0.046	-0.030	16.479	-0.808	-0.808	0.000	0.000	0.000	0.000
46	X	50	THR	0	0.007	-0.015	16.382	-0.994	-0.994	0.000	0.000	0.000	0.000
47	X	51	ASN	0	-0.015	-0.006	17.520	0.192	0.192	0.000	0.000	0.000	0.000
48	X	52	LEU	0	-0.033	0.001	14.297	-0.263	-0.263	0.000	0.000	0.000	0.000
49	X	53	PRO	0	0.052	0.008	12.665	0.008	0.008	0.000	0.000	0.000	0.000
50	X	54	GLY	0	0.029	0.020	10.501	-1.918	-1.918	0.000	0.000	0.000	0.000
51	X	55	ALA	0	0.000	-0.006	10.793	-0.343	-0.343	0.000	0.000	0.000	0.000
52	X	56	SER	0	-0.059	-0.069	12.920	0.657	0.657	0.000	0.000	0.000	0.000
53	X	57	GLU	-1	-0.873	-0.894	11.216	-18.899	-18.899	0.000	0.000	0.000	0.000
54	X	58	LYS	1	0.875	0.941	5.394	32.826	32.826	0.000	0.000	0.000	0.000
55	X	59	LEU	0	-0.010	0.022	9.470	-1.107	-1.107	0.000	0.000	0.000	0.000
56	X	60	HIS	0	-0.009	0.008	11.026	1.935	1.935	0.000	0.000	0.000	0.000
57	X	61	PHE	0	0.014	-0.008	14.418	-0.312	-0.312	0.000	0.000	0.000	0.000
58	X	62	PHE	0	0.013	0.014	14.528	0.492	0.492	0.000	0.000	0.000	0.000
59	X	63	ASN	0	-0.055	-0.039	19.573	-0.006	-0.006	0.000	0.000	0.000	0.000
60	X	64	ALA	0	0.044	0.015	21.949	-0.148	-0.148	0.000	0.000	0.000	0.000
61	X	65	ASP	-1	-0.906	-0.954	23.977	-10.005	-10.005	0.000	0.000	0.000	0.000
62	X	66	LEU	0	-0.035	-0.030	23.114	-0.043	-0.043	0.000	0.000	0.000	0.000
63	X	67	SER	0	0.012	0.010	25.539	-0.077	-0.077	0.000	0.000	0.000	0.000
64	X	68	ASN	0	0.002	0.010	27.367	0.171	0.171	0.000	0.000	0.000	0.000
65	X	69	PRO	0	0.004	0.007	24.416	-0.307	-0.307	0.000	0.000	0.000	0.000
66	X	70	ASP	-1	-0.851	-0.929	23.594	-11.065	-11.065	0.000	0.000	0.000	0.000
67	X	71	SER	0	-0.085	-0.031	24.282	-0.263	-0.263	0.000	0.000	0.000	0.000
68	X	72	PHE	0	-0.023	-0.027	19.433	-0.447	-0.447	0.000	0.000	0.000	0.000
69	X	73	ALA	0	0.030	0.024	19.175	-0.742	-0.742	0.000	0.000	0.000	0.000
70	X	74	ALA	0	0.019	0.001	18.735	-0.468	-0.468	0.000	0.000	0.000	0.000
71	X	75	ALA	0	-0.017	-0.011	16.297	-0.587	-0.587	0.000	0.000	0.000	0.000
72	X	76	ILE	0	0.019	-0.011	14.396	-1.298	-1.298	0.000	0.000	0.000	0.000
73	X	77	GLU	-1	-0.912	-0.940	14.248	-15.132	-15.132	0.000	0.000	0.000	0.000
74	X	78	GLY	0	-0.034	-0.016	12.131	-0.590	-0.590	0.000	0.000	0.000	0.000
75	X	79	CYS	0	-0.119	-0.027	9.594	-1.668	-1.668	0.000	0.000	0.000	0.000
76	X	80	VAL	0	0.042	0.021	5.323	0.889	0.889	0.000	0.000	0.000	0.000
77	X	81	GLY	0	0.024	0.014	8.750	0.032	0.032	0.000	0.000	0.000	0.000
78	X	82	ILE	0	0.003	0.013	10.104	0.329	0.329	0.000	0.000	0.000	0.000
79	X	83	PHE	0	0.019	0.002	8.891	0.188	0.188	0.000	0.000	0.000	0.000
80	X	84	HIS	0	0.046	0.030	13.922	-0.060	-0.060	0.000	0.000	0.000	0.000
81	X	85	THR	0	-0.035	-0.035	16.347	0.522	0.522	0.000	0.000	0.000	0.000
82	X	86	ALA	0	-0.015	0.002	19.084	0.646	0.646	0.000	0.000	0.000	0.000
83	X	87	SER	0	-0.011	-0.026	21.931	0.269	0.269	0.000	0.000	0.000	0.000
84	X	88	PRO	0	-0.018	-0.002	25.529	0.046	0.046	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.006	0.005	28.613	0.203	0.203	0.000	0.000	0.000	0.000
86	X	98	GLU	-1	-0.904	-0.958	40.161	-7.190	-7.190	0.000	0.000	0.000	0.000
87	X	99	ILE	0	0.046	0.014	38.492	-0.236	-0.236	0.000	0.000	0.000	0.000
88	X	100	VAL	0	0.015	-0.001	35.898	-0.240	-0.240	0.000	0.000	0.000	0.000
89	X	101	THR	0	0.023	0.002	34.831	-0.324	-0.324	0.000	0.000	0.000	0.000
90	X	102	LYS	1	0.959	0.993	33.857	8.336	8.336	0.000	0.000	0.000	0.000
91	X	103	ARG	1	0.986	1.000	31.780	8.804	8.804	0.000	0.000	0.000	0.000
92	X	104	THR	0	-0.085	-0.039	30.217	-0.379	-0.379	0.000	0.000	0.000	0.000
93	X	105	VAL	0	0.026	0.008	29.013	-0.394	-0.394	0.000	0.000	0.000	0.000
94	X	106	ASP	-1	-0.852	-0.931	28.413	-9.713	-9.713	0.000	0.000	0.000	0.000
95	X	107	GLY	0	-0.037	-0.016	26.797	-0.315	-0.315	0.000	0.000	0.000	0.000
96	X	108	ALA	0	-0.025	-0.015	24.442	-0.550	-0.550	0.000	0.000	0.000	0.000
97	X	109	LEU	0	0.022	-0.005	23.471	-0.473	-0.473	0.000	0.000	0.000	0.000
98	X	110	GLY	0	0.010	0.029	24.353	-0.132	-0.132	0.000	0.000	0.000	0.000
99	X	111	ILE	0	-0.009	-0.016	16.892	0.018	0.018	0.000	0.000	0.000	0.000
100	X	112	LEU	0	0.015	0.016	20.031	-0.408	-0.408	0.000	0.000	0.000	0.000
101	X	113	LYS	1	0.924	0.950	21.248	10.291	10.291	0.000	0.000	0.000	0.000
102	X	114	ALA	0	-0.032	-0.007	20.569	0.138	0.138	0.000	0.000	0.000	0.000
103	X	115	CYS	0	-0.029	-0.009	17.105	-0.508	-0.508	0.000	0.000	0.000	0.000
104	X	116	VAL	0	0.027	0.021	19.221	-0.329	-0.329	0.000	0.000	0.000	0.000
105	X	117	ASN	0	-0.013	-0.007	21.260	-0.002	-0.002	0.000	0.000	0.000	0.000
106	X	118	SER	0	-0.004	0.019	15.458	-0.219	-0.219	0.000	0.000	0.000	0.000
107	X	119	LYS	1	0.966	0.965	16.224	12.733	12.733	0.000	0.000	0.000	0.000
108	X	120	THR	0	-0.044	-0.039	10.954	0.145	0.145	0.000	0.000	0.000	0.000
109	X	121	VAL	0	-0.047	-0.005	11.218	-1.572	-1.572	0.000	0.000	0.000	0.000
110	X	122	LYS	1	0.917	0.963	5.608	34.523	34.523	0.000	0.000	0.000	0.000
111	X	123	ARG	1	0.776	0.868	11.364	20.980	20.980	0.000	0.000	0.000	0.000
112	X	124	PHE	0	0.002	0.014	12.531	-0.702	-0.702	0.000	0.000	0.000	0.000
113	X	125	ILE	0	-0.019	-0.014	12.040	0.504	0.504	0.000	0.000	0.000	0.000
114	X	126	TYR	0	-0.015	-0.015	15.806	0.182	0.182	0.000	0.000	0.000	0.000
115	X	127	THR	0	-0.008	-0.007	18.668	-0.486	-0.486	0.000	0.000	0.000	0.000
116	X	128	SER	0	-0.024	-0.033	20.261	0.815	0.815	0.000	0.000	0.000	0.000
117	X	129	SER	0	-0.032	-0.040	23.537	-0.274	-0.274	0.000	0.000	0.000	0.000
118	X	130	GLY	0	0.138	0.081	26.161	0.228	0.228	0.000	0.000	0.000	0.000
119	X	131	SER	0	-0.050	-0.012	28.476	0.290	0.290	0.000	0.000	0.000	0.000
120	X	132	ALA	0	0.013	0.008	28.554	0.437	0.437	0.000	0.000	0.000	0.000
121	X	133	VAL	0	0.021	0.013	28.923	0.162	0.162	0.000	0.000	0.000	0.000
122	X	134	SER	0	0.016	-0.013	31.518	0.273	0.273	0.000	0.000	0.000	0.000
123	X	135	PHE	0	-0.063	-0.023	33.874	0.232	0.232	0.000	0.000	0.000	0.000
124	X	136	ASN	0	0.027	0.003	35.586	0.337	0.337	0.000	0.000	0.000	0.000
125	X	137	GLY	0	-0.010	-0.008	38.055	0.135	0.135	0.000	0.000	0.000	0.000
126	X	138	LYS	1	0.913	0.979	37.667	8.664	8.664	0.000	0.000	0.000	0.000
127	X	139	ASP	-1	-0.913	-0.949	39.952	-7.674	-7.674	0.000	0.000	0.000	0.000
128	X	140	LYS	1	0.788	0.877	35.540	9.110	9.110	0.000	0.000	0.000	0.000
129	X	141	ASP	-1	-0.901	-0.958	36.382	-8.947	-8.947	0.000	0.000	0.000	0.000
130	X	142	VAL	0	0.018	0.025	31.230	-0.318	-0.318	0.000	0.000	0.000	0.000
131	X	143	LEU	0	-0.078	-0.042	30.886	0.256	0.256	0.000	0.000	0.000	0.000
132	X	144	ASP	-1	-0.799	-0.890	28.322	-10.855	-10.855	0.000	0.000	0.000	0.000
133	X	145	GLU	-1	-0.842	-0.935	24.064	-12.857	-12.857	0.000	0.000	0.000	0.000
134	X	146	SER	0	-0.105	-0.058	27.718	0.139	0.139	0.000	0.000	0.000	0.000
135	X	147	ASP	-1	-0.816	-0.884	31.087	-9.239	-9.239	0.000	0.000	0.000	0.000
136	X	148	TRP	0	0.012	-0.013	27.998	-0.350	-0.350	0.000	0.000	0.000	0.000
137	X	149	SER	0	-0.060	-0.045	33.341	0.324	0.324	0.000	0.000	0.000	0.000
138	X	150	ASP	-1	-0.822	-0.910	35.354	-7.932	-7.932	0.000	0.000	0.000	0.000
139	X	151	VAL	0	-0.018	-0.038	35.978	0.069	0.069	0.000	0.000	0.000	0.000
140	X	152	ASP	-1	-0.890	-0.938	38.577	-7.523	-7.523	0.000	0.000	0.000	0.000
141	X	153	LEU	0	-0.003	0.004	41.602	0.169	0.169	0.000	0.000	0.000	0.000
142	X	154	LEU	0	-0.055	-0.031	36.357	0.089	0.089	0.000	0.000	0.000	0.000
143	X	155	ARG	1	0.928	0.953	38.260	8.102	8.102	0.000	0.000	0.000	0.000
144	X	156	SER	0	-0.054	-0.009	42.755	0.160	0.160	0.000	0.000	0.000	0.000
145	X	157	VAL	0	0.009	-0.002	44.352	0.130	0.130	0.000	0.000	0.000	0.000
146	X	158	LYS	1	0.872	0.952	42.725	6.943	6.943	0.000	0.000	0.000	0.000
147	X	159	PRO	0	0.041	0.037	39.975	0.051	0.051	0.000	0.000	0.000	0.000
148	X	160	PHE	0	0.045	-0.002	37.514	-0.105	-0.105	0.000	0.000	0.000	0.000
149	X	161	GLY	0	0.026	0.012	36.611	-0.182	-0.182	0.000	0.000	0.000	0.000
150	X	162	TRP	0	0.036	0.014	36.046	-0.318	-0.318	0.000	0.000	0.000	0.000
151	X	163	ASN	0	-0.006	-0.003	36.907	-0.109	-0.109	0.000	0.000	0.000	0.000
152	X	164	TYR	0	0.038	0.011	27.517	-0.158	-0.158	0.000	0.000	0.000	0.000
153	X	165	ALA	0	0.058	0.026	32.135	-0.329	-0.329	0.000	0.000	0.000	0.000
154	X	166	VAL	0	-0.007	0.012	33.058	-0.166	-0.166	0.000	0.000	0.000	0.000
155	X	167	SER	0	-0.057	-0.023	31.000	-0.263	-0.263	0.000	0.000	0.000	0.000
156	X	168	LYS	1	0.933	0.956	25.993	11.500	11.500	0.000	0.000	0.000	0.000
157	X	169	THR	0	0.033	0.014	28.740	-0.315	-0.315	0.000	0.000	0.000	0.000
158	X	170	LEU	0	-0.055	-0.033	30.623	-0.065	-0.065	0.000	0.000	0.000	0.000
159	X	171	ALA	0	-0.007	-0.001	26.804	-0.046	-0.046	0.000	0.000	0.000	0.000
160	X	172	GLU	-1	-0.726	-0.814	24.642	-12.742	-12.742	0.000	0.000	0.000	0.000
161	X	173	LYS	1	0.941	0.977	26.457	9.245	9.245	0.000	0.000	0.000	0.000
162	X	174	ALA	0	0.001	0.010	28.382	0.013	0.013	0.000	0.000	0.000	0.000
163	X	175	VAL	0	-0.009	-0.009	21.906	-0.063	-0.063	0.000	0.000	0.000	0.000
164	X	176	LEU	0	-0.043	-0.025	23.242	-0.243	-0.243	0.000	0.000	0.000	0.000
165	X	177	GLU	-1	-0.878	-0.922	25.242	-10.083	-10.083	0.000	0.000	0.000	0.000
166	X	178	PHE	0	-0.003	-0.008	23.887	0.123	0.123	0.000	0.000	0.000	0.000
167	X	179	GLY	0	0.010	-0.014	22.754	-0.054	-0.054	0.000	0.000	0.000	0.000
168	X	180	GLU	-1	-0.934	-0.953	23.388	-10.919	-10.919	0.000	0.000	0.000	0.000
169	X	181	GLN	0	-0.051	-0.031	25.610	0.134	0.134	0.000	0.000	0.000	0.000
170	X	182	ASN	0	-0.120	-0.068	24.503	0.430	0.430	0.000	0.000	0.000	0.000
171	X	183	GLY	0	0.000	0.017	22.968	-0.236	-0.236	0.000	0.000	0.000	0.000
172	X	184	ILE	0	-0.048	-0.018	18.089	-0.545	-0.545	0.000	0.000	0.000	0.000
173	X	185	ASP	-1	-0.853	-0.906	15.624	-17.309	-17.309	0.000	0.000	0.000	0.000
174	X	186	VAL	0	-0.009	-0.013	16.355	-1.060	-1.060	0.000	0.000	0.000	0.000
175	X	187	VAL	0	0.022	0.023	15.902	0.274	0.274	0.000	0.000	0.000	0.000
176	X	188	THR	0	-0.076	-0.050	18.273	-0.294	-0.294	0.000	0.000	0.000	0.000
177	X	189	LEU	0	0.025	0.004	15.607	-0.113	-0.113	0.000	0.000	0.000	0.000
178	X	190	ILE	0	-0.022	-0.009	20.250	0.304	0.304	0.000	0.000	0.000	0.000
179	X	191	LEU	0	-0.028	-0.017	18.948	-0.257	-0.257	0.000	0.000	0.000	0.000
180	X	192	PRO	0	-0.011	0.019	22.440	0.622	0.622	0.000	0.000	0.000	0.000
181	X	193	PHE	0	-0.060	-0.034	24.777	-0.130	-0.130	0.000	0.000	0.000	0.000
182	X	194	ILE	0	-0.004	0.005	19.855	-0.350	-0.350	0.000	0.000	0.000	0.000
183	X	195	VAL	0	0.033	0.004	21.944	0.436	0.436	0.000	0.000	0.000	0.000
184	X	196	GLY	0	0.081	0.045	20.027	-0.759	-0.759	0.000	0.000	0.000	0.000
185	X	197	ARG	1	0.834	0.918	18.454	15.591	15.591	0.000	0.000	0.000	0.000
186	X	198	PHE	0	0.002	-0.036	19.626	-0.537	-0.537	0.000	0.000	0.000	0.000
187	X	199	VAL	0	0.027	-0.002	17.655	0.320	0.320	0.000	0.000	0.000	0.000
188	X	200	CYS	0	-0.067	-0.006	20.554	0.192	0.192	0.000	0.000	0.000	0.000
189	X	201	PRO	0	0.005	-0.014	22.912	0.261	0.261	0.000	0.000	0.000	0.000
190	X	202	LYS	1	0.944	0.979	26.478	10.647	10.647	0.000	0.000	0.000	0.000
191	X	203	LEU	0	0.071	0.046	26.598	-0.553	-0.553	0.000	0.000	0.000	0.000
192	X	204	PRO	0	-0.032	-0.012	23.757	0.252	0.252	0.000	0.000	0.000	0.000
193	X	205	ASP	-1	-0.819	-0.915	26.769	-10.125	-10.125	0.000	0.000	0.000	0.000
194	X	206	SER	0	-0.050	-0.040	24.679	0.264	0.264	0.000	0.000	0.000	0.000
195	X	207	ILE	0	0.013	0.006	23.091	0.071	0.071	0.000	0.000	0.000	0.000
196	X	208	GLU	-1	-0.936	-0.965	27.407	-9.352	-9.352	0.000	0.000	0.000	0.000
197	X	209	LYS	1	0.850	0.914	30.844	9.892	9.892	0.000	0.000	0.000	0.000
198	X	210	ALA	0	-0.004	0.006	28.240	0.229	0.229	0.000	0.000	0.000	0.000
199	X	211	LEU	0	0.003	0.002	28.347	0.081	0.081	0.000	0.000	0.000	0.000
200	X	212	VAL	0	0.044	0.020	31.726	0.284	0.284	0.000	0.000	0.000	0.000
201	X	213	LEU	0	-0.040	-0.029	34.968	0.245	0.245	0.000	0.000	0.000	0.000
202	X	214	VAL	0	0.021	0.014	32.403	0.157	0.157	0.000	0.000	0.000	0.000
203	X	215	LEU	0	-0.052	-0.018	31.183	0.058	0.058	0.000	0.000	0.000	0.000
204	X	216	GLY	0	-0.014	0.003	35.727	0.150	0.150	0.000	0.000	0.000	0.000
205	X	217	LYS	1	0.942	0.970	38.419	7.387	7.387	0.000	0.000	0.000	0.000
206	X	218	LYS	1	1.041	1.012	41.259	6.778	6.778	0.000	0.000	0.000	0.000
207	X	219	GLU	-1	-0.934	-0.979	43.227	-7.139	-7.139	0.000	0.000	0.000	0.000
208	X	220	GLN	0	-0.072	-0.028	38.725	0.014	0.014	0.000	0.000	0.000	0.000
209	X	221	ILE	0	-0.005	0.016	38.928	-0.254	-0.254	0.000	0.000	0.000	0.000
210	X	222	GLY	0	0.024	0.014	38.294	0.191	0.191	0.000	0.000	0.000	0.000
211	X	223	VAL	0	-0.049	-0.021	33.436	0.143	0.143	0.000	0.000	0.000	0.000
212	X	224	THR	0	0.030	0.010	36.718	-0.069	-0.069	0.000	0.000	0.000	0.000
213	X	225	ARG	1	0.870	0.940	33.663	9.192	9.192	0.000	0.000	0.000	0.000
214	X	226	PHE	0	0.040	0.013	29.921	0.021	0.021	0.000	0.000	0.000	0.000
215	X	227	HIS	0	-0.003	0.027	27.519	-0.163	-0.163	0.000	0.000	0.000	0.000
216	X	228	MET	0	-0.026	-0.039	25.305	0.120	0.120	0.000	0.000	0.000	0.000
217	X	229	VAL	0	0.045	0.022	18.824	-0.181	-0.181	0.000	0.000	0.000	0.000
218	X	230	HIS	0	0.074	0.039	17.044	-0.195	-0.195	0.000	0.000	0.000	0.000
219	X	231	VAL	0	-0.001	-0.020	16.540	-0.840	-0.840	0.000	0.000	0.000	0.000
220	X	232	ASP	-1	-0.816	-0.877	12.082	-27.330	-27.330	0.000	0.000	0.000	0.000
221	X	233	ASP	-1	-0.711	-0.856	12.620	-22.944	-22.944	0.000	0.000	0.000	0.000
222	X	234	VAL	0	-0.010	0.005	13.980	-0.868	-0.868	0.000	0.000	0.000	0.000
223	X	235	ALA	0	-0.031	-0.014	10.877	-0.609	-0.609	0.000	0.000	0.000	0.000
224	X	236	ARG	1	0.849	0.912	9.204	24.416	24.416	0.000	0.000	0.000	0.000
225	X	237	ALA	0	0.030	0.022	9.850	-1.926	-1.926	0.000	0.000	0.000	0.000
226	X	238	HIS	1	0.794	0.894	11.238	22.491	22.491	0.000	0.000	0.000	0.000
227	X	239	ILE	0	0.019	0.011	5.016	0.202	0.202	0.000	0.000	0.000	0.000
228	X	240	TYR	0	0.002	0.004	7.697	-2.293	-2.293	0.000	0.000	0.000	0.000
229	X	241	LEU	0	0.048	0.016	9.255	0.571	0.571	0.000	0.000	0.000	0.000
230	X	242	LEU	0	-0.061	-0.007	6.126	1.783	1.783	0.000	0.000	0.000	0.000
231	X	243	GLU	-1	-0.912	-0.938	3.241	-73.324	-71.833	0.057	-0.754	-0.793	-0.006
232	X	244	ASN	0	-0.022	0.001	7.652	1.920	1.920	0.000	0.000	0.000	0.000
233	X	245	SER	0	0.003	0.012	11.068	0.784	0.784	0.000	0.000	0.000	0.000
234	X	246	VAL	0	-0.022	-0.007	13.935	1.372	1.372	0.000	0.000	0.000	0.000
235	X	247	PRO	0	0.042	0.008	16.595	-0.176	-0.176	0.000	0.000	0.000	0.000
236	X	248	GLY	0	0.089	0.073	18.453	-0.598	-0.598	0.000	0.000	0.000	0.000
237	X	249	GLY	0	-0.024	-0.019	19.319	0.711	0.711	0.000	0.000	0.000	0.000
238	X	250	ARG	1	0.782	0.861	20.858	11.053	11.053	0.000	0.000	0.000	0.000
239	X	251	TYR	0	-0.029	-0.032	19.091	0.152	0.152	0.000	0.000	0.000	0.000
240	X	252	ASN	0	-0.012	-0.005	21.270	-0.275	-0.275	0.000	0.000	0.000	0.000
241	X	253	CYS	0	-0.070	-0.031	17.497	-0.807	-0.807	0.000	0.000	0.000	0.000
242	X	254	SER	0	-0.029	-0.043	20.441	-0.020	-0.020	0.000	0.000	0.000	0.000
243	X	255	PRO	0	0.003	0.019	20.354	0.461	0.461	0.000	0.000	0.000	0.000
244	X	256	PHE	0	0.015	0.011	21.449	0.382	0.382	0.000	0.000	0.000	0.000
245	X	257	ILE	0	0.013	0.010	25.990	0.055	0.055	0.000	0.000	0.000	0.000
246	X	258	VAL	0	0.020	-0.004	28.666	0.138	0.138	0.000	0.000	0.000	0.000
247	X	259	PRO	0	-0.020	-0.001	31.500	0.126	0.126	0.000	0.000	0.000	0.000
248	X	260	ILE	0	0.047	0.011	34.873	-0.110	-0.110	0.000	0.000	0.000	0.000
249	X	261	GLU	-1	-0.781	-0.879	36.407	-8.207	-8.207	0.000	0.000	0.000	0.000
250	X	262	GLU	-1	-0.887	-0.954	33.828	-9.408	-9.408	0.000	0.000	0.000	0.000
251	X	263	MET	0	-0.042	-0.007	31.159	-0.024	-0.024	0.000	0.000	0.000	0.000
252	X	264	SER	0	-0.035	-0.047	33.896	-0.062	-0.062	0.000	0.000	0.000	0.000
253	X	265	GLN	0	-0.016	-0.002	36.578	-0.073	-0.073	0.000	0.000	0.000	0.000
254	X	266	LEU	0	0.000	0.015	28.880	0.028	0.028	0.000	0.000	0.000	0.000
255	X	267	LEU	0	0.000	-0.021	30.575	-0.065	-0.065	0.000	0.000	0.000	0.000
256	X	268	SER	0	-0.023	-0.022	33.860	0.117	0.117	0.000	0.000	0.000	0.000
257	X	269	ALA	0	-0.049	-0.019	35.216	0.125	0.125	0.000	0.000	0.000	0.000
258	X	270	LYS	1	0.880	0.937	30.593	10.257	10.257	0.000	0.000	0.000	0.000
259	X	271	TYR	0	-0.056	-0.044	27.954	-0.194	-0.194	0.000	0.000	0.000	0.000
260	X	272	PRO	0	0.000	0.010	34.733	0.177	0.177	0.000	0.000	0.000	0.000
261	X	273	GLU	-1	-0.919	-0.965	34.256	-9.055	-9.055	0.000	0.000	0.000	0.000
262	X	274	TYR	0	-0.046	-0.021	33.017	-0.031	-0.031	0.000	0.000	0.000	0.000
263	X	275	GLN	0	0.010	0.000	38.643	0.020	0.020	0.000	0.000	0.000	0.000
264	X	276	ILE	0	0.000	0.003	36.061	-0.095	-0.095	0.000	0.000	0.000	0.000
265	X	277	LEU	0	-0.020	0.003	40.128	0.154	0.154	0.000	0.000	0.000	0.000
266	X	278	THR	0	0.055	0.042	40.808	-0.175	-0.175	0.000	0.000	0.000	0.000
267	X	279	VAL	0	0.048	0.003	40.774	0.057	0.057	0.000	0.000	0.000	0.000
268	X	280	ASP	-1	-0.906	-0.960	42.967	-6.545	-6.545	0.000	0.000	0.000	0.000
269	X	281	GLU	-1	-0.843	-0.914	45.087	-7.008	-7.008	0.000	0.000	0.000	0.000
270	X	282	LEU	0	-0.067	-0.028	40.008	0.030	0.030	0.000	0.000	0.000	0.000
271	X	283	LYS	1	0.877	0.936	44.253	6.790	6.790	0.000	0.000	0.000	0.000
272	X	284	GLU	-1	-0.991	-0.988	46.693	-6.261	-6.261	0.000	0.000	0.000	0.000
273	X	285	ILE	0	-0.021	0.005	41.970	0.088	0.088	0.000	0.000	0.000	0.000
274	X	286	LYS	1	0.874	0.930	44.230	6.662	6.662	0.000	0.000	0.000	0.000
275	X	287	GLY	0	0.047	0.007	41.061	-0.063	-0.063	0.000	0.000	0.000	0.000
276	X	288	ALA	0	-0.064	-0.019	37.815	0.083	0.083	0.000	0.000	0.000	0.000
277	X	289	ARG	1	0.834	0.895	37.193	7.981	7.981	0.000	0.000	0.000	0.000
278	X	290	LEU	0	-0.007	-0.001	31.874	0.097	0.097	0.000	0.000	0.000	0.000
279	X	291	PRO	0	0.006	0.018	32.169	0.030	0.030	0.000	0.000	0.000	0.000
280	X	292	ASP	-1	-0.846	-0.930	28.664	-11.518	-11.518	0.000	0.000	0.000	0.000
281	X	293	LEU	0	-0.063	-0.025	26.361	0.177	0.177	0.000	0.000	0.000	0.000
282	X	294	ASN	0	0.131	0.046	25.959	-0.998	-0.998	0.000	0.000	0.000	0.000
283	X	295	THR	0	0.043	0.024	20.738	-0.364	-0.364	0.000	0.000	0.000	0.000
284	X	296	LYS	1	0.881	0.931	21.906	11.375	11.375	0.000	0.000	0.000	0.000
285	X	297	LYS	1	0.890	0.959	21.871	13.302	13.302	0.000	0.000	0.000	0.000
286	X	298	LEU	0	0.005	-0.009	15.596	-0.464	-0.464	0.000	0.000	0.000	0.000
287	X	299	VAL	0	0.015	0.003	17.698	-0.869	-0.869	0.000	0.000	0.000	0.000
288	X	300	ASP	-1	-0.840	-0.900	18.965	-13.537	-13.537	0.000	0.000	0.000	0.000
289	X	301	ALA	0	-0.092	-0.043	17.205	-0.049	-0.049	0.000	0.000	0.000	0.000
290	X	302	GLY	0	0.007	-0.001	15.386	-1.062	-1.062	0.000	0.000	0.000	0.000
291	X	303	PHE	0	-0.051	0.001	11.433	-1.369	-1.369	0.000	0.000	0.000	0.000
292	X	304	ASP	-1	-0.865	-0.927	13.361	-18.828	-18.828	0.000	0.000	0.000	0.000
293	X	305	PHE	0	-0.051	-0.042	13.924	-1.619	-1.619	0.000	0.000	0.000	0.000
294	X	306	LYS	1	0.902	0.951	11.354	25.510	25.510	0.000	0.000	0.000	0.000
295	X	307	TYR	0	-0.111	-0.090	13.153	0.343	0.343	0.000	0.000	0.000	0.000
296	X	308	THR	0	0.023	0.017	18.475	0.530	0.530	0.000	0.000	0.000	0.000
297	X	309	ILE	0	0.020	0.003	22.245	-0.190	-0.190	0.000	0.000	0.000	0.000
298	X	310	GLU	-1	-0.883	-0.965	24.947	-11.882	-11.882	0.000	0.000	0.000	0.000
299	X	311	ASP	-1	-0.816	-0.897	20.269	-15.325	-15.325	0.000	0.000	0.000	0.000
300	X	312	MET	0	-0.062	-0.026	21.611	-0.266	-0.266	0.000	0.000	0.000	0.000
301	X	313	PHE	0	-0.016	-0.022	22.530	0.122	0.122	0.000	0.000	0.000	0.000
302	X	314	ASP	-1	-0.782	-0.855	24.203	-12.125	-12.125	0.000	0.000	0.000	0.000
303	X	315	ASP	-1	-0.855	-0.921	19.329	-16.162	-16.162	0.000	0.000	0.000	0.000
304	X	316	ALA	0	-0.070	-0.036	22.514	0.067	0.067	0.000	0.000	0.000	0.000
305	X	317	ILE	0	0.033	0.014	24.595	0.319	0.319	0.000	0.000	0.000	0.000
306	X	318	GLN	0	0.028	0.007	24.514	0.589	0.589	0.000	0.000	0.000	0.000
307	X	319	CYS	0	-0.047	0.007	23.000	-0.087	-0.087	0.000	0.000	0.000	0.000
308	X	320	CYS	0	-0.041	-0.030	24.931	0.293	0.293	0.000	0.000	0.000	0.000
309	X	321	LYS	1	0.891	0.955	28.249	10.832	10.832	0.000	0.000	0.000	0.000
310	X	322	GLU	-1	-0.861	-0.909	24.272	-13.103	-13.103	0.000	0.000	0.000	0.000
311	X	323	LYS	1	0.853	0.921	23.478	13.250	13.250	0.000	0.000	0.000	0.000
312	X	324	GLY	0	0.006	0.024	28.948	0.185	0.185	0.000	0.000	0.000	0.000
313	X	325	TYR	0	-0.051	-0.032	28.081	0.279	0.279	0.000	0.000	0.000	0.000
314	X	326	LEU	0	-0.001	0.014	30.568	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:5:LYS)