FMO DATABASE

FMODB ID: 1NLMZ

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4666428.704572
FMO2-HF: Nuclear repulsion	4545108.127601
FMO2-HF: Total energy	-121320.57697
FMO2-MP2: Total energy	-121675.637775

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.
-213.37	-208.267	36.932	-19.075	-22.96	-0.22

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 : 0.818 / q_NPA : 0.896

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	0.848	0.927	3.880	20.075	21.740	-0.018	-0.917	-0.729	0.003
4	X	8	VAL	0	0.027	0.023	5.739	0.200	0.200	0.000	0.000	0.000	0.000
5	X	9	CYS	0	0.014	0.018	8.359	1.709	1.709	0.000	0.000	0.000	0.000
6	X	10	VAL	0	0.002	0.013	10.988	-0.195	-0.195	0.000	0.000	0.000	0.000
7	X	11	THR	0	0.012	-0.007	13.559	1.043	1.043	0.000	0.000	0.000	0.000
8	X	12	GLY	0	0.018	0.010	17.391	-0.361	-0.361	0.000	0.000	0.000	0.000
9	X	13	GLY	0	0.028	0.007	17.037	-0.030	-0.030	0.000	0.000	0.000	0.000
10	X	14	THR	0	-0.008	-0.017	17.844	-0.302	-0.302	0.000	0.000	0.000	0.000
11	X	15	GLY	0	-0.002	0.008	20.568	0.665	0.665	0.000	0.000	0.000	0.000
12	X	16	PHE	0	0.018	0.001	19.382	-0.860	-0.860	0.000	0.000	0.000	0.000
13	X	17	LEU	0	0.047	0.025	15.008	-0.629	-0.629	0.000	0.000	0.000	0.000
14	X	18	GLY	0	0.050	0.029	15.294	-1.395	-1.395	0.000	0.000	0.000	0.000
15	X	19	SER	0	-0.018	-0.021	14.832	-1.350	-1.350	0.000	0.000	0.000	0.000
16	X	20	TRP	0	0.008	-0.019	12.403	-0.202	-0.202	0.000	0.000	0.000	0.000
17	X	21	ILE	0	0.005	0.002	10.323	-2.182	-2.182	0.000	0.000	0.000	0.000
18	X	22	ILE	0	-0.028	-0.003	10.153	-2.805	-2.805	0.000	0.000	0.000	0.000
19	X	23	LYS	1	0.821	0.909	10.456	23.199	23.199	0.000	0.000	0.000	0.000
20	X	24	SER	0	0.032	0.023	8.239	-3.277	-3.277	0.000	0.000	0.000	0.000
21	X	25	LEU	0	-0.012	-0.005	5.459	-6.463	-6.463	0.000	0.000	0.000	0.000
22	X	26	LEU	0	-0.033	-0.010	5.866	-5.273	-5.273	0.000	0.000	0.000	0.000
23	X	27	GLU	-1	-0.853	-0.911	7.283	-28.898	-28.898	0.000	0.000	0.000	0.000
24	X	28	ASN	0	-0.069	-0.043	2.676	-19.502	-16.793	0.472	-1.319	-1.861	-0.016
25	X	29	GLY	0	0.003	0.000	2.260	-20.439	-17.874	3.147	-2.399	-3.314	-0.037
26	X	30	TYR	0	-0.113	-0.078	2.445	1.738	6.560	7.034	-3.866	-7.991	-0.029
27	X	31	SER	0	-0.043	-0.024	3.309	6.024	6.127	0.012	0.158	-0.272	0.000
28	X	32	VAL	0	0.005	-0.017	6.148	-1.828	-1.828	0.000	0.000	0.000	0.000
29	X	33	ASN	0	0.053	0.030	9.238	1.709	1.709	0.000	0.000	0.000	0.000
30	X	34	THR	0	-0.024	-0.018	12.554	-0.467	-0.467	0.000	0.000	0.000	0.000
31	X	35	THR	0	0.037	0.017	15.392	1.061	1.061	0.000	0.000	0.000	0.000
32	X	36	ILE	0	-0.021	-0.012	18.989	-0.290	-0.290	0.000	0.000	0.000	0.000
33	X	37	ARG	1	0.881	0.921	21.374	11.968	11.968	0.000	0.000	0.000	0.000
34	X	38	ALA	0	0.024	0.015	24.927	-0.103	-0.103	0.000	0.000	0.000	0.000
35	X	39	ASP	-1	-0.761	-0.885	27.778	-10.533	-10.533	0.000	0.000	0.000	0.000
36	X	40	PRO	0	0.022	0.017	30.144	0.123	0.123	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.779	-0.863	33.397	-8.251	-8.251	0.000	0.000	0.000	0.000
38	X	42	ARG	1	0.827	0.900	30.557	8.681	8.681	0.000	0.000	0.000	0.000
39	X	43	LYS	1	0.856	0.925	22.643	12.285	12.285	0.000	0.000	0.000	0.000
40	X	44	ARG	1	0.838	0.916	26.900	9.759	9.759	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.748	-0.865	25.322	-11.935	-11.935	0.000	0.000	0.000	0.000
42	X	46	VAL	0	-0.037	-0.018	20.250	-0.225	-0.225	0.000	0.000	0.000	0.000
43	X	47	SER	0	0.035	0.014	20.396	-0.708	-0.708	0.000	0.000	0.000	0.000
44	X	48	PHE	0	-0.028	-0.019	20.527	-0.470	-0.470	0.000	0.000	0.000	0.000
45	X	49	LEU	0	-0.050	-0.028	16.768	-0.888	-0.888	0.000	0.000	0.000	0.000
46	X	50	THR	0	0.025	-0.015	16.045	-0.947	-0.947	0.000	0.000	0.000	0.000
47	X	51	ASN	0	-0.034	-0.010	17.723	0.605	0.605	0.000	0.000	0.000	0.000
48	X	52	LEU	0	-0.006	0.017	13.980	-0.162	-0.162	0.000	0.000	0.000	0.000
49	X	53	PRO	0	0.033	-0.003	12.409	0.176	0.176	0.000	0.000	0.000	0.000
50	X	54	GLY	0	0.032	0.028	10.337	-2.047	-2.047	0.000	0.000	0.000	0.000
51	X	55	ALA	0	-0.005	-0.013	10.910	-0.195	-0.195	0.000	0.000	0.000	0.000
52	X	56	SER	0	-0.025	-0.037	12.793	0.549	0.549	0.000	0.000	0.000	0.000
53	X	57	GLU	-1	-0.842	-0.905	10.800	-19.439	-19.439	0.000	0.000	0.000	0.000
54	X	58	LYS	1	0.888	0.960	6.290	28.610	28.610	0.000	0.000	0.000	0.000
55	X	59	LEU	0	-0.022	0.007	9.390	-1.363	-1.363	0.000	0.000	0.000	0.000
56	X	60	HIS	0	-0.039	-0.011	11.248	1.959	1.959	0.000	0.000	0.000	0.000
57	X	61	PHE	0	0.033	-0.002	14.261	-0.439	-0.439	0.000	0.000	0.000	0.000
58	X	62	PHE	0	0.012	0.017	14.614	0.608	0.608	0.000	0.000	0.000	0.000
59	X	63	ASN	0	-0.063	-0.044	19.681	-0.011	-0.011	0.000	0.000	0.000	0.000
60	X	64	ALA	0	0.057	0.027	22.115	-0.016	-0.016	0.000	0.000	0.000	0.000
61	X	65	ASP	-1	-0.846	-0.903	24.070	-10.470	-10.470	0.000	0.000	0.000	0.000
62	X	66	LEU	0	-0.026	-0.019	22.785	-0.163	-0.163	0.000	0.000	0.000	0.000
63	X	67	SER	0	-0.040	-0.030	25.365	-0.161	-0.161	0.000	0.000	0.000	0.000
64	X	68	ASN	0	-0.027	-0.017	26.904	0.192	0.192	0.000	0.000	0.000	0.000
65	X	69	PRO	0	-0.002	0.000	23.976	-0.305	-0.305	0.000	0.000	0.000	0.000
66	X	70	ASP	-1	-0.883	-0.934	23.337	-11.216	-11.216	0.000	0.000	0.000	0.000
67	X	71	SER	0	-0.038	-0.025	23.866	-0.293	-0.293	0.000	0.000	0.000	0.000
68	X	72	PHE	0	-0.011	-0.016	19.198	-0.460	-0.460	0.000	0.000	0.000	0.000
69	X	73	ALA	0	0.041	0.032	18.971	-0.778	-0.778	0.000	0.000	0.000	0.000
70	X	74	ALA	0	0.007	-0.011	18.659	-0.563	-0.563	0.000	0.000	0.000	0.000
71	X	75	ALA	0	-0.022	-0.006	16.451	-0.468	-0.468	0.000	0.000	0.000	0.000
72	X	76	ILE	0	0.016	-0.014	14.248	-1.345	-1.345	0.000	0.000	0.000	0.000
73	X	77	GLU	-1	-0.776	-0.866	14.285	-15.757	-15.757	0.000	0.000	0.000	0.000
74	X	78	GLY	0	-0.020	-0.010	12.268	-0.586	-0.586	0.000	0.000	0.000	0.000
75	X	79	CYS	0	-0.127	-0.026	9.685	-1.671	-1.671	0.000	0.000	0.000	0.000
76	X	80	VAL	0	0.037	0.019	4.890	0.956	0.956	0.000	0.000	0.000	0.000
77	X	81	GLY	0	0.011	0.002	8.403	-0.433	-0.433	0.000	0.000	0.000	0.000
78	X	82	ILE	0	-0.013	-0.002	9.812	0.745	0.745	0.000	0.000	0.000	0.000
79	X	83	PHE	0	0.024	0.001	7.546	0.243	0.243	0.000	0.000	0.000	0.000
80	X	84	HIS	0	0.041	0.045	13.461	0.198	0.198	0.000	0.000	0.000	0.000
81	X	85	THR	0	-0.020	-0.038	15.717	0.318	0.318	0.000	0.000	0.000	0.000
82	X	86	ALA	0	-0.006	0.008	18.567	0.776	0.776	0.000	0.000	0.000	0.000
83	X	87	SER	0	-0.022	-0.030	21.698	0.077	0.077	0.000	0.000	0.000	0.000
84	X	88	PRO	0	-0.008	0.003	25.246	0.063	0.063	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.007	0.012	28.335	0.246	0.246	0.000	0.000	0.000	0.000
86	X	98	GLU	-1	-0.878	-0.943	39.772	-7.485	-7.485	0.000	0.000	0.000	0.000
87	X	99	ILE	0	0.030	0.008	38.079	-0.316	-0.316	0.000	0.000	0.000	0.000
88	X	100	VAL	0	0.025	0.007	35.416	-0.255	-0.255	0.000	0.000	0.000	0.000
89	X	101	THR	0	0.021	0.015	34.518	-0.376	-0.376	0.000	0.000	0.000	0.000
90	X	102	LYS	1	0.924	0.950	33.589	8.736	8.736	0.000	0.000	0.000	0.000
91	X	103	ARG	1	0.986	0.990	31.559	9.206	9.206	0.000	0.000	0.000	0.000
92	X	104	THR	0	-0.054	-0.018	29.727	-0.427	-0.427	0.000	0.000	0.000	0.000
93	X	105	VAL	0	0.030	0.017	28.781	-0.454	-0.454	0.000	0.000	0.000	0.000
94	X	106	ASP	-1	-0.800	-0.887	28.190	-10.247	-10.247	0.000	0.000	0.000	0.000
95	X	107	GLY	0	-0.017	-0.011	26.759	-0.311	-0.311	0.000	0.000	0.000	0.000
96	X	108	ALA	0	-0.035	-0.023	24.424	-0.574	-0.574	0.000	0.000	0.000	0.000
97	X	109	LEU	0	0.033	0.012	23.289	-0.593	-0.593	0.000	0.000	0.000	0.000
98	X	110	GLY	0	-0.023	0.011	24.088	-0.138	-0.138	0.000	0.000	0.000	0.000
99	X	111	ILE	0	0.001	-0.013	16.534	0.014	0.014	0.000	0.000	0.000	0.000
100	X	112	LEU	0	0.008	0.008	19.690	-0.468	-0.468	0.000	0.000	0.000	0.000
101	X	113	LYS	1	0.861	0.909	21.158	11.031	11.031	0.000	0.000	0.000	0.000
102	X	114	ALA	0	-0.034	-0.007	20.538	0.207	0.207	0.000	0.000	0.000	0.000
103	X	115	CYS	0	-0.032	-0.014	16.926	-0.587	-0.587	0.000	0.000	0.000	0.000
104	X	116	VAL	0	0.028	0.026	18.975	-0.417	-0.417	0.000	0.000	0.000	0.000
105	X	117	ASN	0	-0.028	-0.010	20.864	0.104	0.104	0.000	0.000	0.000	0.000
106	X	118	SER	0	0.004	0.010	15.268	-0.045	-0.045	0.000	0.000	0.000	0.000
107	X	119	LYS	1	0.852	0.898	16.401	14.092	14.092	0.000	0.000	0.000	0.000
108	X	120	THR	0	-0.042	-0.031	11.075	0.297	0.297	0.000	0.000	0.000	0.000
109	X	121	VAL	0	-0.066	-0.017	11.042	-1.778	-1.778	0.000	0.000	0.000	0.000
110	X	122	LYS	1	0.912	0.958	5.787	39.209	39.209	0.000	0.000	0.000	0.000
111	X	123	ARG	1	0.736	0.851	11.136	23.573	23.573	0.000	0.000	0.000	0.000
112	X	124	PHE	0	0.014	0.010	12.321	-0.613	-0.613	0.000	0.000	0.000	0.000
113	X	125	ILE	0	-0.008	-0.003	10.738	0.489	0.489	0.000	0.000	0.000	0.000
114	X	126	TYR	0	-0.006	-0.006	14.813	0.144	0.144	0.000	0.000	0.000	0.000
115	X	127	THR	0	-0.015	-0.008	17.504	-0.525	-0.525	0.000	0.000	0.000	0.000
116	X	128	SER	0	-0.017	-0.031	19.024	1.057	1.057	0.000	0.000	0.000	0.000
117	X	129	SER	0	-0.003	-0.012	21.831	-0.173	-0.173	0.000	0.000	0.000	0.000
118	X	130	GLY	0	0.114	0.062	24.223	0.275	0.275	0.000	0.000	0.000	0.000
119	X	131	SER	0	-0.046	-0.022	26.386	0.531	0.531	0.000	0.000	0.000	0.000
120	X	132	ALA	0	0.024	0.016	26.443	0.474	0.474	0.000	0.000	0.000	0.000
121	X	133	VAL	0	0.006	0.008	26.829	0.164	0.164	0.000	0.000	0.000	0.000
122	X	134	SER	0	0.016	-0.008	29.534	0.318	0.318	0.000	0.000	0.000	0.000
123	X	135	PHE	0	-0.038	-0.022	31.804	0.271	0.271	0.000	0.000	0.000	0.000
124	X	136	ASN	0	-0.022	-0.021	32.897	0.441	0.441	0.000	0.000	0.000	0.000
125	X	137	GLY	0	0.009	-0.009	35.414	0.128	0.128	0.000	0.000	0.000	0.000
126	X	138	LYS	1	0.856	0.943	34.346	9.485	9.485	0.000	0.000	0.000	0.000
127	X	139	ASP	-1	-0.896	-0.936	37.457	-8.086	-8.086	0.000	0.000	0.000	0.000
128	X	140	LYS	1	0.763	0.879	31.696	10.136	10.136	0.000	0.000	0.000	0.000
129	X	141	ASP	-1	-0.836	-0.913	34.364	-9.610	-9.610	0.000	0.000	0.000	0.000
130	X	142	VAL	0	0.022	0.023	29.578	-0.297	-0.297	0.000	0.000	0.000	0.000
131	X	143	LEU	0	-0.052	-0.024	28.867	0.263	0.263	0.000	0.000	0.000	0.000
132	X	144	ASP	-1	-0.798	-0.892	26.591	-11.294	-11.294	0.000	0.000	0.000	0.000
133	X	145	GLU	-1	-0.817	-0.920	21.919	-14.125	-14.125	0.000	0.000	0.000	0.000
134	X	146	SER	0	-0.087	-0.048	25.676	0.149	0.149	0.000	0.000	0.000	0.000
135	X	147	ASP	-1	-0.782	-0.874	29.204	-9.797	-9.797	0.000	0.000	0.000	0.000
136	X	148	TRP	0	0.027	-0.008	26.230	-0.422	-0.422	0.000	0.000	0.000	0.000
137	X	149	SER	0	-0.050	-0.044	31.096	0.390	0.390	0.000	0.000	0.000	0.000
138	X	150	ASP	-1	-0.809	-0.899	33.134	-8.365	-8.365	0.000	0.000	0.000	0.000
139	X	151	VAL	0	0.004	-0.024	34.218	0.012	0.012	0.000	0.000	0.000	0.000
140	X	152	ASP	-1	-0.817	-0.906	36.782	-7.987	-7.987	0.000	0.000	0.000	0.000
141	X	153	LEU	0	0.015	0.039	39.150	0.219	0.219	0.000	0.000	0.000	0.000
142	X	154	LEU	0	-0.045	-0.019	34.339	0.106	0.106	0.000	0.000	0.000	0.000
143	X	155	ARG	1	0.852	0.909	37.876	8.442	8.442	0.000	0.000	0.000	0.000
144	X	156	SER	0	-0.076	-0.044	41.264	0.192	0.192	0.000	0.000	0.000	0.000
145	X	157	VAL	0	0.008	-0.011	42.085	0.153	0.153	0.000	0.000	0.000	0.000
146	X	158	LYS	1	0.863	0.952	40.753	7.212	7.212	0.000	0.000	0.000	0.000
147	X	159	PRO	0	0.046	0.034	37.876	0.058	0.058	0.000	0.000	0.000	0.000
148	X	160	PHE	0	0.030	-0.004	35.273	-0.107	-0.107	0.000	0.000	0.000	0.000
149	X	161	GLY	0	0.052	0.026	34.640	-0.218	-0.218	0.000	0.000	0.000	0.000
150	X	162	TRP	0	0.013	0.008	34.298	-0.325	-0.325	0.000	0.000	0.000	0.000
151	X	163	ASN	0	0.000	-0.007	35.241	-0.172	-0.172	0.000	0.000	0.000	0.000
152	X	164	TYR	0	0.021	0.025	25.770	-0.212	-0.212	0.000	0.000	0.000	0.000
153	X	165	ALA	0	0.070	0.036	30.520	-0.341	-0.341	0.000	0.000	0.000	0.000
154	X	166	VAL	0	-0.020	0.010	31.373	-0.205	-0.205	0.000	0.000	0.000	0.000
155	X	167	SER	0	-0.025	-0.016	30.483	-0.274	-0.274	0.000	0.000	0.000	0.000
156	X	168	LYS	1	0.894	0.929	23.214	13.107	13.107	0.000	0.000	0.000	0.000
157	X	169	THR	0	0.006	-0.022	27.363	-0.352	-0.352	0.000	0.000	0.000	0.000
158	X	170	LEU	0	-0.058	-0.029	29.516	-0.037	-0.037	0.000	0.000	0.000	0.000
159	X	171	ALA	0	-0.006	-0.001	26.002	-0.078	-0.078	0.000	0.000	0.000	0.000
160	X	172	GLU	-1	-0.726	-0.796	22.991	-13.857	-13.857	0.000	0.000	0.000	0.000
161	X	173	LYS	1	0.889	0.967	25.322	9.926	9.926	0.000	0.000	0.000	0.000
162	X	174	ALA	0	0.015	0.011	27.975	0.012	0.012	0.000	0.000	0.000	0.000
163	X	175	VAL	0	-0.002	-0.011	21.331	-0.076	-0.076	0.000	0.000	0.000	0.000
164	X	176	LEU	0	-0.036	-0.018	22.224	-0.346	-0.346	0.000	0.000	0.000	0.000
165	X	177	GLU	-1	-0.859	-0.896	24.597	-10.524	-10.524	0.000	0.000	0.000	0.000
166	X	178	PHE	0	0.003	-0.009	23.869	0.147	0.147	0.000	0.000	0.000	0.000
167	X	179	GLY	0	0.031	-0.001	22.499	-0.079	-0.079	0.000	0.000	0.000	0.000
168	X	180	GLU	-1	-0.944	-0.959	23.157	-12.004	-12.004	0.000	0.000	0.000	0.000
169	X	181	GLN	0	-0.093	-0.070	25.237	0.191	0.191	0.000	0.000	0.000	0.000
170	X	182	ASN	0	-0.101	-0.056	24.055	0.448	0.448	0.000	0.000	0.000	0.000
171	X	183	GLY	0	-0.007	0.011	22.929	-0.232	-0.232	0.000	0.000	0.000	0.000
172	X	184	ILE	0	-0.042	-0.021	17.746	-0.656	-0.656	0.000	0.000	0.000	0.000
173	X	185	ASP	-1	-0.836	-0.899	15.447	-19.571	-19.571	0.000	0.000	0.000	0.000
174	X	186	VAL	0	-0.027	-0.017	16.076	-1.363	-1.363	0.000	0.000	0.000	0.000
175	X	187	VAL	0	0.004	0.014	14.384	0.304	0.304	0.000	0.000	0.000	0.000
176	X	188	THR	0	-0.077	-0.066	17.111	-0.175	-0.175	0.000	0.000	0.000	0.000
177	X	189	LEU	0	0.024	0.007	13.463	-0.007	-0.007	0.000	0.000	0.000	0.000
178	X	190	ILE	0	-0.015	-0.012	18.162	0.398	0.398	0.000	0.000	0.000	0.000
179	X	191	LEU	0	-0.021	-0.006	16.916	-0.282	-0.282	0.000	0.000	0.000	0.000
180	X	192	PRO	0	0.008	0.023	20.524	0.777	0.777	0.000	0.000	0.000	0.000
181	X	193	PHE	0	-0.043	-0.031	23.153	-0.141	-0.141	0.000	0.000	0.000	0.000
182	X	194	ILE	0	-0.012	0.006	18.487	-0.365	-0.365	0.000	0.000	0.000	0.000
183	X	195	VAL	0	0.032	0.013	20.553	0.636	0.636	0.000	0.000	0.000	0.000
184	X	196	GLY	0	0.074	0.035	19.043	-0.981	-0.981	0.000	0.000	0.000	0.000
185	X	197	ARG	1	0.803	0.874	18.039	15.670	15.670	0.000	0.000	0.000	0.000
186	X	198	PHE	0	0.003	-0.032	18.821	-0.754	-0.754	0.000	0.000	0.000	0.000
187	X	199	VAL	0	0.041	0.007	17.615	0.567	0.567	0.000	0.000	0.000	0.000
188	X	200	CYS	0	-0.071	-0.012	20.435	0.412	0.412	0.000	0.000	0.000	0.000
189	X	201	PRO	0	0.018	0.005	22.843	0.249	0.249	0.000	0.000	0.000	0.000
190	X	202	LYS	1	0.857	0.920	26.445	11.138	11.138	0.000	0.000	0.000	0.000
191	X	203	LEU	0	0.085	0.049	26.206	-0.576	-0.576	0.000	0.000	0.000	0.000
192	X	204	PRO	0	-0.037	-0.018	23.062	0.203	0.203	0.000	0.000	0.000	0.000
193	X	205	ASP	-1	-0.858	-0.920	25.823	-10.516	-10.516	0.000	0.000	0.000	0.000
194	X	206	SER	0	-0.016	-0.028	23.561	0.283	0.283	0.000	0.000	0.000	0.000
195	X	207	ILE	0	0.011	0.004	22.257	0.068	0.068	0.000	0.000	0.000	0.000
196	X	208	GLU	-1	-0.889	-0.944	26.385	-9.603	-9.603	0.000	0.000	0.000	0.000
197	X	209	LYS	1	0.820	0.885	29.989	10.388	10.388	0.000	0.000	0.000	0.000
198	X	210	ALA	0	-0.011	0.004	27.095	0.218	0.218	0.000	0.000	0.000	0.000
199	X	211	LEU	0	0.023	0.011	27.196	0.030	0.030	0.000	0.000	0.000	0.000
200	X	212	VAL	0	0.024	0.011	30.741	0.312	0.312	0.000	0.000	0.000	0.000
201	X	213	LEU	0	-0.046	-0.027	34.029	0.266	0.266	0.000	0.000	0.000	0.000
202	X	214	VAL	0	0.005	-0.001	31.790	0.139	0.139	0.000	0.000	0.000	0.000
203	X	215	LEU	0	-0.040	-0.005	30.447	0.075	0.075	0.000	0.000	0.000	0.000
204	X	216	GLY	0	-0.048	-0.013	34.908	0.137	0.137	0.000	0.000	0.000	0.000
205	X	217	LYS	1	0.887	0.942	37.912	7.480	7.480	0.000	0.000	0.000	0.000
206	X	218	LYS	1	0.959	0.965	40.301	7.051	7.051	0.000	0.000	0.000	0.000
207	X	219	GLU	-1	-0.873	-0.942	42.159	-7.381	-7.381	0.000	0.000	0.000	0.000
208	X	220	GLN	0	-0.033	-0.014	37.924	0.130	0.130	0.000	0.000	0.000	0.000
209	X	221	ILE	0	-0.013	0.014	37.615	-0.272	-0.272	0.000	0.000	0.000	0.000
210	X	222	GLY	0	0.024	0.008	37.200	0.211	0.211	0.000	0.000	0.000	0.000
211	X	223	VAL	0	-0.058	-0.013	31.852	0.094	0.094	0.000	0.000	0.000	0.000
212	X	224	THR	0	0.027	0.006	35.249	-0.030	-0.030	0.000	0.000	0.000	0.000
213	X	225	ARG	1	0.778	0.880	31.942	9.835	9.835	0.000	0.000	0.000	0.000
214	X	226	PHE	0	0.040	0.015	28.502	0.026	0.026	0.000	0.000	0.000	0.000
215	X	227	HIS	0	0.012	0.018	25.645	-0.220	-0.220	0.000	0.000	0.000	0.000
216	X	228	MET	0	-0.033	-0.035	23.776	0.164	0.164	0.000	0.000	0.000	0.000
217	X	229	VAL	0	0.025	0.010	17.122	-0.317	-0.317	0.000	0.000	0.000	0.000
218	X	230	HIS	0	0.079	0.036	16.066	-0.340	-0.340	0.000	0.000	0.000	0.000
219	X	231	VAL	0	-0.001	-0.011	15.581	-1.157	-1.157	0.000	0.000	0.000	0.000
220	X	232	ASP	-1	-0.794	-0.865	11.243	-29.175	-29.175	0.000	0.000	0.000	0.000
221	X	233	ASP	-1	-0.711	-0.848	11.013	-26.269	-26.269	0.000	0.000	0.000	0.000
222	X	234	VAL	0	-0.001	0.005	12.157	-1.310	-1.310	0.000	0.000	0.000	0.000
223	X	235	ALA	0	-0.031	-0.010	9.889	-0.842	-0.842	0.000	0.000	0.000	0.000
224	X	236	ARG	1	0.828	0.891	7.348	27.033	27.033	0.000	0.000	0.000	0.000
225	X	237	ALA	0	0.036	0.033	7.979	-3.134	-3.134	0.000	0.000	0.000	0.000
226	X	238	HIS	1	0.811	0.892	9.746	24.736	24.736	0.000	0.000	0.000	0.000
227	X	239	ILE	0	0.017	0.008	3.202	-0.440	0.003	0.028	-0.102	-0.369	-0.001
228	X	240	TYR	0	-0.024	-0.024	5.606	-5.054	-5.054	0.000	0.000	0.000	0.000
229	X	241	LEU	0	0.045	0.019	7.168	0.845	0.845	0.000	0.000	0.000	0.000
230	X	242	LEU	0	-0.025	0.015	6.068	2.780	2.780	0.000	0.000	0.000	0.000
231	X	243	GLU	-1	-0.819	-0.879	1.809	-147.896	-155.100	26.257	-10.630	-8.424	-0.140
232	X	244	ASN	0	-0.022	-0.001	6.251	3.909	3.909	0.000	0.000	0.000	0.000
233	X	245	SER	0	0.012	0.014	9.285	0.962	0.962	0.000	0.000	0.000	0.000
234	X	246	VAL	0	-0.010	-0.001	12.554	1.848	1.848	0.000	0.000	0.000	0.000
235	X	247	PRO	0	0.046	0.013	14.765	-0.204	-0.204	0.000	0.000	0.000	0.000
236	X	248	GLY	0	0.088	0.066	17.239	-0.697	-0.697	0.000	0.000	0.000	0.000
237	X	249	GLY	0	-0.013	-0.015	18.265	0.672	0.672	0.000	0.000	0.000	0.000
238	X	250	ARG	1	0.780	0.843	18.952	11.730	11.730	0.000	0.000	0.000	0.000
239	X	251	TYR	0	-0.067	-0.049	17.215	-0.017	-0.017	0.000	0.000	0.000	0.000
240	X	252	ASN	0	-0.028	-0.004	19.384	-0.061	-0.061	0.000	0.000	0.000	0.000
241	X	253	CYS	0	-0.068	-0.030	15.647	-1.136	-1.136	0.000	0.000	0.000	0.000
242	X	254	SER	0	0.010	-0.017	18.507	-0.011	-0.011	0.000	0.000	0.000	0.000
243	X	255	PRO	0	-0.015	0.015	18.272	0.493	0.493	0.000	0.000	0.000	0.000
244	X	256	PHE	0	0.002	-0.004	19.582	0.418	0.418	0.000	0.000	0.000	0.000
245	X	257	ILE	0	0.003	0.001	24.142	-0.016	-0.016	0.000	0.000	0.000	0.000
246	X	258	VAL	0	0.027	0.017	27.146	0.167	0.167	0.000	0.000	0.000	0.000
247	X	259	PRO	0	-0.008	0.004	29.986	0.097	0.097	0.000	0.000	0.000	0.000
248	X	260	ILE	0	0.007	0.005	33.346	-0.133	-0.133	0.000	0.000	0.000	0.000
249	X	261	GLU	-1	-0.778	-0.870	35.039	-8.491	-8.491	0.000	0.000	0.000	0.000
250	X	262	GLU	-1	-0.863	-0.944	31.889	-9.886	-9.886	0.000	0.000	0.000	0.000
251	X	263	MET	0	-0.046	-0.012	29.918	-0.027	-0.027	0.000	0.000	0.000	0.000
252	X	264	SER	0	-0.029	-0.041	32.479	-0.031	-0.031	0.000	0.000	0.000	0.000
253	X	265	GLN	0	-0.009	-0.001	35.216	-0.075	-0.075	0.000	0.000	0.000	0.000
254	X	266	LEU	0	-0.007	0.005	27.539	0.008	0.008	0.000	0.000	0.000	0.000
255	X	267	LEU	0	0.010	-0.009	29.743	-0.067	-0.067	0.000	0.000	0.000	0.000
256	X	268	SER	0	-0.017	-0.028	32.684	0.123	0.123	0.000	0.000	0.000	0.000
257	X	269	ALA	0	-0.071	-0.028	33.828	0.156	0.156	0.000	0.000	0.000	0.000
258	X	270	LYS	1	0.812	0.911	28.221	10.987	10.987	0.000	0.000	0.000	0.000
259	X	271	TYR	0	-0.066	-0.065	27.137	-0.137	-0.137	0.000	0.000	0.000	0.000
260	X	272	PRO	0	0.034	0.015	33.713	0.162	0.162	0.000	0.000	0.000	0.000
261	X	273	GLU	-1	-0.872	-0.933	33.414	-9.319	-9.319	0.000	0.000	0.000	0.000
262	X	274	TYR	0	-0.040	-0.028	32.858	0.022	0.022	0.000	0.000	0.000	0.000
263	X	275	GLN	0	-0.022	-0.015	37.880	0.082	0.082	0.000	0.000	0.000	0.000
264	X	276	ILE	0	-0.014	0.006	34.979	0.008	0.008	0.000	0.000	0.000	0.000
265	X	277	LEU	0	-0.021	0.001	38.810	0.172	0.172	0.000	0.000	0.000	0.000
266	X	278	THR	0	0.038	0.005	39.572	-0.191	-0.191	0.000	0.000	0.000	0.000
267	X	279	VAL	0	0.036	-0.005	39.167	0.039	0.039	0.000	0.000	0.000	0.000
268	X	280	ASP	-1	-0.857	-0.919	41.600	-6.773	-6.773	0.000	0.000	0.000	0.000
269	X	281	GLU	-1	-0.828	-0.874	43.714	-7.222	-7.222	0.000	0.000	0.000	0.000
270	X	282	LEU	0	-0.033	-0.008	38.498	0.037	0.037	0.000	0.000	0.000	0.000
271	X	283	LYS	1	0.877	0.925	42.698	6.813	6.813	0.000	0.000	0.000	0.000
272	X	284	GLU	-1	-0.897	-0.924	45.193	-6.540	-6.540	0.000	0.000	0.000	0.000
273	X	285	ILE	0	-0.009	0.021	40.280	0.089	0.089	0.000	0.000	0.000	0.000
274	X	286	LYS	1	0.797	0.864	42.144	6.808	6.808	0.000	0.000	0.000	0.000
275	X	287	GLY	0	0.033	0.007	39.540	-0.054	-0.054	0.000	0.000	0.000	0.000
276	X	288	ALA	0	-0.028	-0.017	35.744	0.059	0.059	0.000	0.000	0.000	0.000
277	X	289	ARG	1	0.832	0.883	35.484	8.184	8.184	0.000	0.000	0.000	0.000
278	X	290	LEU	0	-0.012	0.004	30.509	0.057	0.057	0.000	0.000	0.000	0.000
279	X	291	PRO	0	0.004	0.018	30.603	0.016	0.016	0.000	0.000	0.000	0.000
280	X	292	ASP	-1	-0.804	-0.910	26.801	-12.443	-12.443	0.000	0.000	0.000	0.000
281	X	293	LEU	0	-0.071	-0.034	24.589	0.213	0.213	0.000	0.000	0.000	0.000
282	X	294	ASN	0	0.090	0.032	24.018	-1.072	-1.072	0.000	0.000	0.000	0.000
283	X	295	THR	0	0.016	0.002	19.017	-0.437	-0.437	0.000	0.000	0.000	0.000
284	X	296	LYS	1	0.833	0.907	20.133	12.565	12.565	0.000	0.000	0.000	0.000
285	X	297	LYS	1	0.922	0.979	19.802	15.357	15.357	0.000	0.000	0.000	0.000
286	X	298	LEU	0	0.016	-0.005	13.668	-0.699	-0.699	0.000	0.000	0.000	0.000
287	X	299	VAL	0	0.017	0.004	15.721	-1.202	-1.202	0.000	0.000	0.000	0.000
288	X	300	ASP	-1	-0.817	-0.885	17.289	-14.674	-14.674	0.000	0.000	0.000	0.000
289	X	301	ALA	0	-0.057	-0.018	14.979	-0.056	-0.056	0.000	0.000	0.000	0.000
290	X	302	GLY	0	0.035	0.022	13.820	-1.683	-1.683	0.000	0.000	0.000	0.000
291	X	303	PHE	0	-0.065	-0.029	9.389	-1.908	-1.908	0.000	0.000	0.000	0.000
292	X	304	ASP	-1	-0.881	-0.923	12.409	-20.222	-20.222	0.000	0.000	0.000	0.000
293	X	305	PHE	0	-0.030	-0.025	12.198	-2.345	-2.345	0.000	0.000	0.000	0.000
294	X	306	LYS	1	0.852	0.921	10.223	26.823	26.823	0.000	0.000	0.000	0.000
295	X	307	TYR	0	-0.085	-0.065	12.854	0.572	0.572	0.000	0.000	0.000	0.000
296	X	308	THR	0	-0.005	-0.033	17.251	0.476	0.476	0.000	0.000	0.000	0.000
297	X	309	ILE	0	0.029	-0.002	21.017	-0.266	-0.266	0.000	0.000	0.000	0.000
298	X	310	GLU	-1	-0.838	-0.920	23.672	-11.579	-11.579	0.000	0.000	0.000	0.000
299	X	311	ASP	-1	-0.805	-0.869	19.650	-15.261	-15.261	0.000	0.000	0.000	0.000
300	X	312	MET	0	-0.055	-0.018	20.410	-0.318	-0.318	0.000	0.000	0.000	0.000
301	X	313	PHE	0	0.007	-0.005	21.290	0.109	0.109	0.000	0.000	0.000	0.000
302	X	314	ASP	-1	-0.776	-0.841	23.438	-12.132	-12.132	0.000	0.000	0.000	0.000
303	X	315	ASP	-1	-0.830	-0.926	18.301	-16.811	-16.811	0.000	0.000	0.000	0.000
304	X	316	ALA	0	-0.067	-0.028	21.838	0.066	0.066	0.000	0.000	0.000	0.000
305	X	317	ILE	0	0.042	0.029	23.848	0.388	0.388	0.000	0.000	0.000	0.000
306	X	318	GLN	0	0.012	-0.011	24.536	0.771	0.771	0.000	0.000	0.000	0.000
307	X	319	CYS	0	-0.011	0.016	22.582	-0.031	-0.031	0.000	0.000	0.000	0.000
308	X	320	CYS	0	-0.071	-0.042	24.662	0.212	0.212	0.000	0.000	0.000	0.000
309	X	321	LYS	1	0.837	0.924	27.960	10.741	10.741	0.000	0.000	0.000	0.000
310	X	322	GLU	-1	-0.846	-0.884	24.252	-13.190	-13.190	0.000	0.000	0.000	0.000
311	X	323	LYS	1	0.811	0.914	23.313	13.550	13.550	0.000	0.000	0.000	0.000
312	X	324	GLY	0	0.004	0.017	28.953	0.214	0.214	0.000	0.000	0.000	0.000
313	X	325	TYR	0	-0.050	-0.033	28.175	0.286	0.286	0.000	0.000	0.000	0.000
314	X	326	LEU	0	-0.010	0.010	29.880	0.142	0.142	0.000	0.000	0.000	0.000

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