FMO DATABASE

FMODB ID: VQG91

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	OptHSide
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	-4654756.999453
FMO2-HF: Nuclear repulsion	4533436.830983
FMO2-HF: Total energy	-121320.16847
FMO2-MP2: Total energy	-121675.225622

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.
-195.337	-184.857	25.913	-16.783	-19.609	-0.176

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 : 0.846 / q_NPA : 0.910

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	X	7	ARG	1	0.866	0.936	3.786	16.206	18.236	-0.033	-1.142	-0.854	0.004
4	X	8	VAL	0	0.028	0.020	5.980	0.392	0.392	0.000	0.000	0.000	0.000
5	X	9	CYS	0	0.017	0.012	8.463	1.666	1.666	0.000	0.000	0.000	0.000
6	X	10	VAL	0	-0.001	0.009	11.232	-0.173	-0.173	0.000	0.000	0.000	0.000
7	X	11	THR	0	0.006	-0.010	13.861	0.922	0.922	0.000	0.000	0.000	0.000
8	X	12	GLY	0	-0.008	-0.004	17.661	-0.322	-0.322	0.000	0.000	0.000	0.000
9	X	13	GLY	0	0.051	0.009	17.080	-0.218	-0.218	0.000	0.000	0.000	0.000
10	X	14	THR	0	0.004	-0.008	17.966	-0.364	-0.364	0.000	0.000	0.000	0.000
11	X	15	GLY	0	-0.005	0.006	20.565	0.609	0.609	0.000	0.000	0.000	0.000
12	X	16	PHE	0	0.026	0.009	19.714	-0.754	-0.754	0.000	0.000	0.000	0.000
13	X	17	LEU	0	0.044	0.022	15.631	-0.604	-0.604	0.000	0.000	0.000	0.000
14	X	18	GLY	0	0.043	0.025	15.790	-1.299	-1.299	0.000	0.000	0.000	0.000
15	X	19	SER	0	-0.023	-0.031	15.067	-1.246	-1.246	0.000	0.000	0.000	0.000
16	X	20	TRP	0	-0.016	-0.027	12.896	-0.129	-0.129	0.000	0.000	0.000	0.000
17	X	21	ILE	0	0.012	-0.002	10.744	-1.908	-1.908	0.000	0.000	0.000	0.000
18	X	22	ILE	0	-0.029	0.003	10.376	-2.762	-2.762	0.000	0.000	0.000	0.000
19	X	23	LYS	1	0.836	0.914	10.506	22.303	22.303	0.000	0.000	0.000	0.000
20	X	24	SER	0	0.017	0.015	8.362	-3.021	-3.021	0.000	0.000	0.000	0.000
21	X	25	LEU	0	-0.002	-0.006	5.736	-5.168	-5.168	0.000	0.000	0.000	0.000
22	X	26	LEU	0	-0.045	-0.011	5.608	-5.505	-5.505	0.000	0.000	0.000	0.000
23	X	27	GLU	-1	-0.861	-0.915	7.539	-28.181	-28.181	0.000	0.000	0.000	0.000
24	X	28	ASN	0	-0.087	-0.048	2.638	-8.309	-7.422	0.081	-0.267	-0.702	-0.001
25	X	29	GLY	0	-0.020	-0.009	2.580	-23.844	-20.655	1.540	-2.056	-2.674	-0.025
26	X	30	TYR	0	-0.095	-0.071	2.170	-2.201	2.256	9.166	-4.837	-8.785	-0.043
27	X	31	SER	0	-0.047	-0.020	3.531	6.161	6.368	0.012	0.059	-0.278	0.000
28	X	32	VAL	0	-0.014	-0.032	6.015	-1.471	-1.471	0.000	0.000	0.000	0.000
29	X	33	ASN	0	0.057	0.038	9.327	1.437	1.437	0.000	0.000	0.000	0.000
30	X	34	THR	0	-0.007	-0.014	12.566	-0.368	-0.368	0.000	0.000	0.000	0.000
31	X	35	THR	0	0.038	0.027	15.536	1.014	1.014	0.000	0.000	0.000	0.000
32	X	36	ILE	0	-0.019	-0.016	19.143	-0.287	-0.287	0.000	0.000	0.000	0.000
33	X	37	ARG	1	0.879	0.923	21.612	11.727	11.727	0.000	0.000	0.000	0.000
34	X	38	ALA	0	-0.005	0.001	25.127	-0.036	-0.036	0.000	0.000	0.000	0.000
35	X	39	ASP	-1	-0.759	-0.875	27.866	-10.412	-10.412	0.000	0.000	0.000	0.000
36	X	40	PRO	0	-0.014	-0.003	30.213	0.159	0.159	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.785	-0.878	33.390	-8.112	-8.112	0.000	0.000	0.000	0.000
38	X	42	ARG	1	0.818	0.894	30.668	8.586	8.586	0.000	0.000	0.000	0.000
39	X	43	LYS	1	0.872	0.934	23.096	12.011	12.011	0.000	0.000	0.000	0.000
40	X	44	ARG	1	0.857	0.928	26.755	9.795	9.795	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.775	-0.879	25.685	-11.663	-11.663	0.000	0.000	0.000	0.000
42	X	46	VAL	0	-0.018	-0.005	20.538	-0.178	-0.178	0.000	0.000	0.000	0.000
43	X	47	SER	0	0.041	0.010	20.634	-0.736	-0.736	0.000	0.000	0.000	0.000
44	X	48	PHE	0	-0.027	-0.012	20.229	-0.417	-0.417	0.000	0.000	0.000	0.000
45	X	49	LEU	0	-0.041	-0.026	16.767	-0.799	-0.799	0.000	0.000	0.000	0.000
46	X	50	THR	0	0.010	-0.018	16.361	-0.896	-0.896	0.000	0.000	0.000	0.000
47	X	51	ASN	0	-0.031	-0.011	17.500	0.271	0.271	0.000	0.000	0.000	0.000
48	X	52	LEU	0	-0.021	0.011	14.222	-0.175	-0.175	0.000	0.000	0.000	0.000
49	X	53	PRO	0	0.052	0.006	13.166	0.083	0.083	0.000	0.000	0.000	0.000
50	X	54	GLY	0	0.020	0.020	10.512	-1.847	-1.847	0.000	0.000	0.000	0.000
51	X	55	ALA	0	0.001	-0.008	10.774	-0.415	-0.415	0.000	0.000	0.000	0.000
52	X	56	SER	0	-0.037	-0.045	12.896	0.573	0.573	0.000	0.000	0.000	0.000
53	X	57	GLU	-1	-0.881	-0.918	10.985	-18.983	-18.983	0.000	0.000	0.000	0.000
54	X	58	LYS	1	0.898	0.951	5.832	29.989	29.989	0.000	0.000	0.000	0.000
55	X	59	LEU	0	-0.013	0.020	9.400	-1.281	-1.281	0.000	0.000	0.000	0.000
56	X	60	HIS	0	-0.025	-0.002	11.084	2.022	2.022	0.000	0.000	0.000	0.000
57	X	61	PHE	0	0.021	-0.005	14.335	-0.447	-0.447	0.000	0.000	0.000	0.000
58	X	62	PHE	0	0.019	0.020	14.364	0.474	0.474	0.000	0.000	0.000	0.000
59	X	63	ASN	0	-0.045	-0.032	19.477	-0.114	-0.114	0.000	0.000	0.000	0.000
60	X	64	ALA	0	0.049	0.020	21.845	-0.158	-0.158	0.000	0.000	0.000	0.000
61	X	65	ASP	-1	-0.895	-0.951	23.899	-10.351	-10.351	0.000	0.000	0.000	0.000
62	X	66	LEU	0	-0.036	-0.030	23.050	-0.083	-0.083	0.000	0.000	0.000	0.000
63	X	67	SER	0	-0.005	-0.002	25.491	-0.122	-0.122	0.000	0.000	0.000	0.000
64	X	68	ASN	0	0.010	0.013	27.368	0.179	0.179	0.000	0.000	0.000	0.000
65	X	69	PRO	0	0.013	0.013	24.378	-0.317	-0.317	0.000	0.000	0.000	0.000
66	X	70	ASP	-1	-0.866	-0.935	23.547	-11.269	-11.269	0.000	0.000	0.000	0.000
67	X	71	SER	0	-0.078	-0.030	24.171	-0.245	-0.245	0.000	0.000	0.000	0.000
68	X	72	PHE	0	-0.019	-0.025	19.399	-0.419	-0.419	0.000	0.000	0.000	0.000
69	X	73	ALA	0	0.025	0.021	19.115	-0.780	-0.780	0.000	0.000	0.000	0.000
70	X	74	ALA	0	0.016	-0.001	18.623	-0.486	-0.486	0.000	0.000	0.000	0.000
71	X	75	ALA	0	-0.015	-0.010	16.191	-0.581	-0.581	0.000	0.000	0.000	0.000
72	X	76	ILE	0	0.029	-0.001	14.337	-1.354	-1.354	0.000	0.000	0.000	0.000
73	X	77	GLU	-1	-0.910	-0.942	14.248	-15.808	-15.808	0.000	0.000	0.000	0.000
74	X	78	GLY	0	-0.024	-0.009	12.131	-0.557	-0.557	0.000	0.000	0.000	0.000
75	X	79	CYS	0	-0.127	-0.033	9.595	-1.702	-1.702	0.000	0.000	0.000	0.000
76	X	80	VAL	0	0.047	0.023	5.010	0.887	0.887	0.000	0.000	0.000	0.000
77	X	81	GLY	0	0.017	0.011	8.526	-0.293	-0.293	0.000	0.000	0.000	0.000
78	X	82	ILE	0	-0.003	0.008	9.862	0.630	0.630	0.000	0.000	0.000	0.000
79	X	83	PHE	0	0.021	0.003	8.409	0.222	0.222	0.000	0.000	0.000	0.000
80	X	84	HIS	0	0.043	0.030	13.913	0.124	0.124	0.000	0.000	0.000	0.000
81	X	85	THR	0	-0.029	-0.031	16.198	0.469	0.469	0.000	0.000	0.000	0.000
82	X	86	ALA	0	-0.008	0.012	19.062	0.727	0.727	0.000	0.000	0.000	0.000
83	X	87	SER	0	-0.019	-0.025	21.894	0.179	0.179	0.000	0.000	0.000	0.000
84	X	88	PRO	0	-0.005	0.002	25.498	0.062	0.062	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.005	0.010	28.572	0.246	0.246	0.000	0.000	0.000	0.000
86	X	98	GLU	-1	-0.908	-0.961	40.134	-7.409	-7.409	0.000	0.000	0.000	0.000
87	X	99	ILE	0	0.046	0.014	38.444	-0.255	-0.255	0.000	0.000	0.000	0.000
88	X	100	VAL	0	0.023	0.003	35.832	-0.258	-0.258	0.000	0.000	0.000	0.000
89	X	101	THR	0	0.029	0.005	34.813	-0.343	-0.343	0.000	0.000	0.000	0.000
90	X	102	LYS	1	0.943	0.971	33.846	8.682	8.682	0.000	0.000	0.000	0.000
91	X	103	ARG	1	0.990	0.995	31.849	9.077	9.077	0.000	0.000	0.000	0.000
92	X	104	THR	0	-0.068	-0.028	30.342	-0.410	-0.410	0.000	0.000	0.000	0.000
93	X	105	VAL	0	0.035	0.013	29.000	-0.430	-0.430	0.000	0.000	0.000	0.000
94	X	106	ASP	-1	-0.822	-0.906	28.404	-10.181	-10.181	0.000	0.000	0.000	0.000
95	X	107	GLY	0	-0.051	-0.016	26.761	-0.308	-0.308	0.000	0.000	0.000	0.000
96	X	108	ALA	0	-0.025	-0.014	24.427	-0.583	-0.583	0.000	0.000	0.000	0.000
97	X	109	LEU	0	0.035	0.000	23.464	-0.531	-0.531	0.000	0.000	0.000	0.000
98	X	110	GLY	0	-0.003	0.025	24.309	-0.130	-0.130	0.000	0.000	0.000	0.000
99	X	111	ILE	0	-0.009	-0.016	16.904	-0.006	-0.006	0.000	0.000	0.000	0.000
100	X	112	LEU	0	0.012	0.012	19.755	-0.450	-0.450	0.000	0.000	0.000	0.000
101	X	113	LYS	1	0.897	0.942	21.097	10.840	10.840	0.000	0.000	0.000	0.000
102	X	114	ALA	0	-0.034	-0.008	20.593	0.149	0.149	0.000	0.000	0.000	0.000
103	X	115	CYS	0	-0.029	-0.014	16.898	-0.561	-0.561	0.000	0.000	0.000	0.000
104	X	116	VAL	0	0.026	0.022	19.001	-0.393	-0.393	0.000	0.000	0.000	0.000
105	X	117	ASN	0	-0.028	-0.011	21.004	0.107	0.107	0.000	0.000	0.000	0.000
106	X	118	SER	0	0.014	0.023	15.554	-0.215	-0.215	0.000	0.000	0.000	0.000
107	X	119	LYS	1	0.966	0.969	16.140	13.220	13.220	0.000	0.000	0.000	0.000
108	X	120	THR	0	-0.043	-0.042	10.951	0.197	0.197	0.000	0.000	0.000	0.000
109	X	121	VAL	0	-0.050	-0.005	11.043	-1.803	-1.803	0.000	0.000	0.000	0.000
110	X	122	LYS	1	0.887	0.934	5.642	40.211	40.211	0.000	0.000	0.000	0.000
111	X	123	ARG	1	0.754	0.857	11.228	23.282	23.282	0.000	0.000	0.000	0.000
112	X	124	PHE	0	0.011	0.015	12.315	-0.723	-0.723	0.000	0.000	0.000	0.000
113	X	125	ILE	0	-0.021	-0.013	11.144	0.545	0.545	0.000	0.000	0.000	0.000
114	X	126	TYR	0	0.001	-0.003	15.381	0.356	0.356	0.000	0.000	0.000	0.000
115	X	127	THR	0	-0.006	-0.009	17.851	-0.559	-0.559	0.000	0.000	0.000	0.000
116	X	128	SER	0	-0.036	-0.041	19.496	0.969	0.969	0.000	0.000	0.000	0.000
117	X	129	SER	0	-0.032	-0.037	22.362	-0.298	-0.298	0.000	0.000	0.000	0.000
118	X	130	GLY	0	0.136	0.078	24.888	0.230	0.230	0.000	0.000	0.000	0.000
119	X	131	SER	0	-0.046	-0.004	27.051	0.304	0.304	0.000	0.000	0.000	0.000
120	X	132	ALA	0	0.008	0.009	27.119	0.467	0.467	0.000	0.000	0.000	0.000
121	X	133	VAL	0	0.016	0.005	27.331	0.156	0.156	0.000	0.000	0.000	0.000
122	X	134	SER	0	0.020	-0.005	30.139	0.285	0.285	0.000	0.000	0.000	0.000
123	X	135	PHE	0	-0.053	-0.020	32.420	0.240	0.240	0.000	0.000	0.000	0.000
124	X	136	ASN	0	0.016	-0.010	33.642	0.366	0.366	0.000	0.000	0.000	0.000
125	X	137	GLY	0	-0.004	-0.002	36.465	0.136	0.136	0.000	0.000	0.000	0.000
126	X	138	LYS	1	0.860	0.947	35.103	9.264	9.264	0.000	0.000	0.000	0.000
127	X	139	ASP	-1	-0.918	-0.952	38.520	-7.934	-7.934	0.000	0.000	0.000	0.000
128	X	140	LYS	1	0.781	0.881	32.806	9.794	9.794	0.000	0.000	0.000	0.000
129	X	141	ASP	-1	-0.911	-0.965	35.162	-9.290	-9.290	0.000	0.000	0.000	0.000
130	X	142	VAL	0	0.037	0.035	30.038	-0.321	-0.321	0.000	0.000	0.000	0.000
131	X	143	LEU	0	-0.064	-0.032	29.458	0.286	0.286	0.000	0.000	0.000	0.000
132	X	144	ASP	-1	-0.795	-0.885	26.861	-11.359	-11.359	0.000	0.000	0.000	0.000
133	X	145	GLU	-1	-0.814	-0.921	22.221	-13.915	-13.915	0.000	0.000	0.000	0.000
134	X	146	SER	0	-0.084	-0.050	26.070	0.140	0.140	0.000	0.000	0.000	0.000
135	X	147	ASP	-1	-0.790	-0.878	29.416	-9.513	-9.513	0.000	0.000	0.000	0.000
136	X	148	TRP	0	0.017	-0.012	26.836	-0.397	-0.397	0.000	0.000	0.000	0.000
137	X	149	SER	0	-0.054	-0.041	31.745	0.342	0.342	0.000	0.000	0.000	0.000
138	X	150	ASP	-1	-0.822	-0.913	33.792	-8.246	-8.246	0.000	0.000	0.000	0.000
139	X	151	VAL	0	-0.023	-0.040	35.040	0.074	0.074	0.000	0.000	0.000	0.000
140	X	152	ASP	-1	-0.869	-0.929	37.557	-7.800	-7.800	0.000	0.000	0.000	0.000
141	X	153	LEU	0	0.002	0.020	40.175	0.188	0.188	0.000	0.000	0.000	0.000
142	X	154	LEU	0	-0.052	-0.029	35.140	0.096	0.096	0.000	0.000	0.000	0.000
143	X	155	ARG	1	0.927	0.955	38.118	8.432	8.432	0.000	0.000	0.000	0.000
144	X	156	SER	0	-0.054	-0.022	41.966	0.173	0.173	0.000	0.000	0.000	0.000
145	X	157	VAL	0	0.006	-0.007	43.067	0.149	0.149	0.000	0.000	0.000	0.000
146	X	158	LYS	1	0.850	0.945	41.634	7.132	7.132	0.000	0.000	0.000	0.000
147	X	159	PRO	0	0.051	0.041	38.706	0.060	0.060	0.000	0.000	0.000	0.000
148	X	160	PHE	0	0.043	-0.002	35.970	-0.110	-0.110	0.000	0.000	0.000	0.000
149	X	161	GLY	0	0.027	0.013	35.461	-0.197	-0.197	0.000	0.000	0.000	0.000
150	X	162	TRP	0	0.034	0.013	34.985	-0.344	-0.344	0.000	0.000	0.000	0.000
151	X	163	ASN	0	-0.006	-0.005	36.136	-0.163	-0.163	0.000	0.000	0.000	0.000
152	X	164	TYR	0	0.040	0.013	26.564	-0.167	-0.167	0.000	0.000	0.000	0.000
153	X	165	ALA	0	0.056	0.026	31.395	-0.352	-0.352	0.000	0.000	0.000	0.000
154	X	166	VAL	0	-0.012	0.012	32.139	-0.195	-0.195	0.000	0.000	0.000	0.000
155	X	167	SER	0	-0.045	-0.020	31.151	-0.287	-0.287	0.000	0.000	0.000	0.000
156	X	168	LYS	1	0.902	0.939	24.796	12.501	12.501	0.000	0.000	0.000	0.000
157	X	169	THR	0	0.031	0.001	27.998	-0.346	-0.346	0.000	0.000	0.000	0.000
158	X	170	LEU	0	-0.053	-0.029	29.839	-0.087	-0.087	0.000	0.000	0.000	0.000
159	X	171	ALA	0	-0.016	-0.002	26.779	-0.072	-0.072	0.000	0.000	0.000	0.000
160	X	172	GLU	-1	-0.724	-0.800	23.617	-13.608	-13.608	0.000	0.000	0.000	0.000
161	X	173	LYS	1	0.921	0.973	25.892	9.776	9.776	0.000	0.000	0.000	0.000
162	X	174	ALA	0	0.003	0.009	28.290	0.007	0.007	0.000	0.000	0.000	0.000
163	X	175	VAL	0	0.000	-0.008	21.828	-0.076	-0.076	0.000	0.000	0.000	0.000
164	X	176	LEU	0	-0.034	-0.018	22.663	-0.270	-0.270	0.000	0.000	0.000	0.000
165	X	177	GLU	-1	-0.852	-0.898	24.957	-10.437	-10.437	0.000	0.000	0.000	0.000
166	X	178	PHE	0	0.003	-0.006	23.679	0.124	0.124	0.000	0.000	0.000	0.000
167	X	179	GLY	0	0.020	-0.004	22.566	-0.048	-0.048	0.000	0.000	0.000	0.000
168	X	180	GLU	-1	-0.945	-0.962	23.196	-11.716	-11.716	0.000	0.000	0.000	0.000
169	X	181	GLN	0	-0.096	-0.062	25.446	0.189	0.189	0.000	0.000	0.000	0.000
170	X	182	ASN	0	-0.115	-0.068	24.271	0.462	0.462	0.000	0.000	0.000	0.000
171	X	183	GLY	0	-0.002	0.016	22.810	-0.250	-0.250	0.000	0.000	0.000	0.000
172	X	184	ILE	0	-0.048	-0.020	17.869	-0.616	-0.616	0.000	0.000	0.000	0.000
173	X	185	ASP	-1	-0.851	-0.905	15.567	-19.159	-19.159	0.000	0.000	0.000	0.000
174	X	186	VAL	0	-0.010	-0.014	16.185	-1.231	-1.231	0.000	0.000	0.000	0.000
175	X	187	VAL	0	0.020	0.023	14.649	0.297	0.297	0.000	0.000	0.000	0.000
176	X	188	THR	0	-0.071	-0.058	17.368	-0.298	-0.298	0.000	0.000	0.000	0.000
177	X	189	LEU	0	0.020	0.004	13.971	-0.170	-0.170	0.000	0.000	0.000	0.000
178	X	190	ILE	0	-0.024	-0.010	18.648	0.390	0.390	0.000	0.000	0.000	0.000
179	X	191	LEU	0	-0.026	-0.013	17.555	-0.324	-0.324	0.000	0.000	0.000	0.000
180	X	192	PRO	0	-0.002	0.018	21.198	0.669	0.669	0.000	0.000	0.000	0.000
181	X	193	PHE	0	-0.050	-0.026	23.580	-0.151	-0.151	0.000	0.000	0.000	0.000
182	X	194	ILE	0	-0.009	0.002	18.838	-0.384	-0.384	0.000	0.000	0.000	0.000
183	X	195	VAL	0	0.036	0.002	21.054	0.498	0.498	0.000	0.000	0.000	0.000
184	X	196	GLY	0	0.082	0.045	19.513	-0.822	-0.822	0.000	0.000	0.000	0.000
185	X	197	ARG	1	0.801	0.886	18.496	15.420	15.420	0.000	0.000	0.000	0.000
186	X	198	PHE	0	0.005	-0.039	19.252	-0.614	-0.614	0.000	0.000	0.000	0.000
187	X	199	VAL	0	0.034	-0.002	17.624	0.420	0.420	0.000	0.000	0.000	0.000
188	X	200	CYS	0	-0.077	-0.010	20.480	0.219	0.219	0.000	0.000	0.000	0.000
189	X	201	PRO	0	0.007	-0.014	22.666	0.287	0.287	0.000	0.000	0.000	0.000
190	X	202	LYS	1	0.877	0.945	26.159	11.056	11.056	0.000	0.000	0.000	0.000
191	X	203	LEU	0	0.080	0.053	26.196	-0.579	-0.579	0.000	0.000	0.000	0.000
192	X	204	PRO	0	-0.028	-0.009	23.252	0.229	0.229	0.000	0.000	0.000	0.000
193	X	205	ASP	-1	-0.811	-0.892	26.134	-10.308	-10.308	0.000	0.000	0.000	0.000
194	X	206	SER	0	-0.026	-0.030	23.813	0.271	0.271	0.000	0.000	0.000	0.000
195	X	207	ILE	0	0.014	0.004	22.474	0.078	0.078	0.000	0.000	0.000	0.000
196	X	208	GLU	-1	-0.940	-0.970	26.728	-9.439	-9.439	0.000	0.000	0.000	0.000
197	X	209	LYS	1	0.825	0.885	30.051	10.301	10.301	0.000	0.000	0.000	0.000
198	X	210	ALA	0	-0.013	0.002	27.458	0.227	0.227	0.000	0.000	0.000	0.000
199	X	211	LEU	0	0.006	0.002	27.687	0.083	0.083	0.000	0.000	0.000	0.000
200	X	212	VAL	0	0.037	0.018	31.124	0.307	0.307	0.000	0.000	0.000	0.000
201	X	213	LEU	0	-0.029	-0.023	34.315	0.258	0.258	0.000	0.000	0.000	0.000
202	X	214	VAL	0	0.011	0.007	32.037	0.166	0.166	0.000	0.000	0.000	0.000
203	X	215	LEU	0	-0.051	-0.006	30.838	0.065	0.065	0.000	0.000	0.000	0.000
204	X	216	GLY	0	-0.044	-0.013	35.281	0.151	0.151	0.000	0.000	0.000	0.000
205	X	217	LYS	1	0.884	0.929	37.853	7.410	7.410	0.000	0.000	0.000	0.000
206	X	218	LYS	1	0.976	0.981	40.561	7.002	7.002	0.000	0.000	0.000	0.000
207	X	219	GLU	-1	-0.868	-0.938	42.427	-7.296	-7.296	0.000	0.000	0.000	0.000
208	X	220	GLN	0	-0.047	-0.018	38.025	0.095	0.095	0.000	0.000	0.000	0.000
209	X	221	ILE	0	-0.014	0.012	38.058	-0.264	-0.264	0.000	0.000	0.000	0.000
210	X	222	GLY	0	0.038	0.022	37.349	0.195	0.195	0.000	0.000	0.000	0.000
211	X	223	VAL	0	-0.056	-0.023	32.292	0.138	0.138	0.000	0.000	0.000	0.000
212	X	224	THR	0	0.042	0.014	35.654	-0.060	-0.060	0.000	0.000	0.000	0.000
213	X	225	ARG	1	0.848	0.928	32.547	9.596	9.596	0.000	0.000	0.000	0.000
214	X	226	PHE	0	0.042	0.014	28.906	-0.004	-0.004	0.000	0.000	0.000	0.000
215	X	227	HIS	0	-0.003	0.025	26.299	-0.187	-0.187	0.000	0.000	0.000	0.000
216	X	228	MET	0	-0.039	-0.042	24.250	0.136	0.136	0.000	0.000	0.000	0.000
217	X	229	VAL	0	0.038	0.018	17.730	-0.247	-0.247	0.000	0.000	0.000	0.000
218	X	230	HIS	0	0.081	0.042	16.822	-0.262	-0.262	0.000	0.000	0.000	0.000
219	X	231	VAL	0	-0.002	-0.017	15.875	-1.014	-1.014	0.000	0.000	0.000	0.000
220	X	232	ASP	-1	-0.810	-0.871	11.826	-27.909	-27.909	0.000	0.000	0.000	0.000
221	X	233	ASP	-1	-0.711	-0.845	11.760	-24.638	-24.638	0.000	0.000	0.000	0.000
222	X	234	VAL	0	-0.012	0.005	12.767	-1.218	-1.218	0.000	0.000	0.000	0.000
223	X	235	ALA	0	-0.027	-0.008	10.083	-0.966	-0.966	0.000	0.000	0.000	0.000
224	X	236	ARG	1	0.835	0.894	8.022	25.370	25.370	0.000	0.000	0.000	0.000
225	X	237	ALA	0	0.028	0.022	8.622	-2.927	-2.927	0.000	0.000	0.000	0.000
226	X	238	HIS	1	0.795	0.889	10.248	24.260	24.260	0.000	0.000	0.000	0.000
227	X	239	ILE	0	0.035	0.014	3.509	-0.363	-0.093	0.005	-0.044	-0.230	0.000
228	X	240	TYR	0	-0.010	-0.007	6.020	-4.155	-4.155	0.000	0.000	0.000	0.000
229	X	241	LEU	0	0.046	0.012	7.706	0.637	0.637	0.000	0.000	0.000	0.000
230	X	242	LEU	0	-0.033	0.010	6.171	2.128	2.128	0.000	0.000	0.000	0.000
231	X	243	GLU	-1	-0.842	-0.884	1.725	-134.606	-135.166	15.142	-8.496	-6.086	-0.111
232	X	244	ASN	0	-0.008	0.013	6.549	3.193	3.193	0.000	0.000	0.000	0.000
233	X	245	SER	0	0.006	0.014	9.735	1.010	1.010	0.000	0.000	0.000	0.000
234	X	246	VAL	0	-0.019	-0.004	13.030	1.705	1.705	0.000	0.000	0.000	0.000
235	X	247	PRO	0	0.051	0.017	15.196	-0.261	-0.261	0.000	0.000	0.000	0.000
236	X	248	GLY	0	0.097	0.077	17.465	-0.719	-0.719	0.000	0.000	0.000	0.000
237	X	249	GLY	0	-0.024	-0.019	18.422	0.830	0.830	0.000	0.000	0.000	0.000
238	X	250	ARG	1	0.775	0.855	19.516	11.651	11.651	0.000	0.000	0.000	0.000
239	X	251	TYR	0	-0.060	-0.044	17.732	0.195	0.195	0.000	0.000	0.000	0.000
240	X	252	ASN	0	-0.013	-0.003	19.683	-0.240	-0.240	0.000	0.000	0.000	0.000
241	X	253	CYS	0	-0.072	-0.033	16.290	-0.977	-0.977	0.000	0.000	0.000	0.000
242	X	254	SER	0	-0.019	-0.039	19.164	0.038	0.038	0.000	0.000	0.000	0.000
243	X	255	PRO	0	-0.003	0.021	19.198	0.479	0.479	0.000	0.000	0.000	0.000
244	X	256	PHE	0	0.007	0.003	20.327	0.414	0.414	0.000	0.000	0.000	0.000
245	X	257	ILE	0	0.022	0.013	24.923	0.047	0.047	0.000	0.000	0.000	0.000
246	X	258	VAL	0	0.012	-0.007	27.657	0.144	0.144	0.000	0.000	0.000	0.000
247	X	259	PRO	0	-0.011	0.010	30.508	0.118	0.118	0.000	0.000	0.000	0.000
248	X	260	ILE	0	0.027	0.004	33.982	-0.101	-0.101	0.000	0.000	0.000	0.000
249	X	261	GLU	-1	-0.784	-0.868	35.524	-8.405	-8.405	0.000	0.000	0.000	0.000
250	X	262	GLU	-1	-0.869	-0.946	32.763	-9.683	-9.683	0.000	0.000	0.000	0.000
251	X	263	MET	0	-0.047	-0.015	30.385	-0.047	-0.047	0.000	0.000	0.000	0.000
252	X	264	SER	0	-0.029	-0.038	33.173	-0.043	-0.043	0.000	0.000	0.000	0.000
253	X	265	GLN	0	-0.012	0.000	35.988	-0.048	-0.048	0.000	0.000	0.000	0.000
254	X	266	LEU	0	-0.015	0.007	28.392	0.015	0.015	0.000	0.000	0.000	0.000
255	X	267	LEU	0	0.008	-0.017	30.158	-0.050	-0.050	0.000	0.000	0.000	0.000
256	X	268	SER	0	-0.026	-0.027	33.432	0.134	0.134	0.000	0.000	0.000	0.000
257	X	269	ALA	0	-0.055	-0.021	34.871	0.144	0.144	0.000	0.000	0.000	0.000
258	X	270	LYS	1	0.824	0.904	29.226	10.881	10.881	0.000	0.000	0.000	0.000
259	X	271	TYR	0	-0.068	-0.064	27.845	-0.167	-0.167	0.000	0.000	0.000	0.000
260	X	272	PRO	0	0.012	0.012	34.569	0.170	0.170	0.000	0.000	0.000	0.000
261	X	273	GLU	-1	-0.931	-0.965	34.132	-9.126	-9.126	0.000	0.000	0.000	0.000
262	X	274	TYR	0	-0.035	-0.019	33.024	-0.005	-0.005	0.000	0.000	0.000	0.000
263	X	275	GLN	0	-0.017	-0.010	38.426	0.101	0.101	0.000	0.000	0.000	0.000
264	X	276	ILE	0	0.010	0.008	35.711	-0.101	-0.101	0.000	0.000	0.000	0.000
265	X	277	LEU	0	-0.023	-0.001	39.674	0.166	0.166	0.000	0.000	0.000	0.000
266	X	278	THR	0	0.041	0.002	40.208	-0.186	-0.186	0.000	0.000	0.000	0.000
267	X	279	VAL	0	0.042	0.000	39.884	0.049	0.049	0.000	0.000	0.000	0.000
268	X	280	ASP	-1	-0.891	-0.930	42.257	-6.649	-6.649	0.000	0.000	0.000	0.000
269	X	281	GLU	-1	-0.799	-0.866	44.460	-7.114	-7.114	0.000	0.000	0.000	0.000
270	X	282	LEU	0	-0.057	-0.028	39.228	0.045	0.045	0.000	0.000	0.000	0.000
271	X	283	LYS	1	0.885	0.924	43.448	6.842	6.842	0.000	0.000	0.000	0.000
272	X	284	GLU	-1	-0.894	-0.931	45.732	-6.411	-6.411	0.000	0.000	0.000	0.000
273	X	285	ILE	0	-0.008	0.027	40.969	0.097	0.097	0.000	0.000	0.000	0.000
274	X	286	LYS	1	0.766	0.852	43.198	6.735	6.735	0.000	0.000	0.000	0.000
275	X	287	GLY	0	0.043	0.008	39.987	-0.062	-0.062	0.000	0.000	0.000	0.000
276	X	288	ALA	0	-0.059	-0.017	36.668	0.078	0.078	0.000	0.000	0.000	0.000
277	X	289	ARG	1	0.832	0.876	35.996	8.159	8.159	0.000	0.000	0.000	0.000
278	X	290	LEU	0	0.001	0.003	30.759	0.086	0.086	0.000	0.000	0.000	0.000
279	X	291	PRO	0	0.015	0.024	30.987	0.036	0.036	0.000	0.000	0.000	0.000
280	X	292	ASP	-1	-0.839	-0.924	27.589	-12.081	-12.081	0.000	0.000	0.000	0.000
281	X	293	LEU	0	-0.067	-0.026	25.199	0.175	0.175	0.000	0.000	0.000	0.000
282	X	294	ASN	0	0.120	0.048	24.750	-0.992	-0.992	0.000	0.000	0.000	0.000
283	X	295	THR	0	0.027	0.007	19.612	-0.437	-0.437	0.000	0.000	0.000	0.000
284	X	296	LYS	1	0.831	0.899	20.736	12.266	12.266	0.000	0.000	0.000	0.000
285	X	297	LYS	1	0.911	0.975	20.411	14.623	14.623	0.000	0.000	0.000	0.000
286	X	298	LEU	0	0.015	-0.010	14.189	-0.625	-0.625	0.000	0.000	0.000	0.000
287	X	299	VAL	0	0.018	0.004	16.464	-1.030	-1.030	0.000	0.000	0.000	0.000
288	X	300	ASP	-1	-0.819	-0.882	17.936	-14.252	-14.252	0.000	0.000	0.000	0.000
289	X	301	ALA	0	-0.072	-0.033	15.793	-0.060	-0.060	0.000	0.000	0.000	0.000
290	X	302	GLY	0	0.018	0.011	14.370	-1.315	-1.315	0.000	0.000	0.000	0.000
291	X	303	PHE	0	-0.063	-0.008	10.235	-1.530	-1.530	0.000	0.000	0.000	0.000
292	X	304	ASP	-1	-0.859	-0.917	12.360	-19.770	-19.770	0.000	0.000	0.000	0.000
293	X	305	PHE	0	-0.050	-0.040	12.996	-1.885	-1.885	0.000	0.000	0.000	0.000
294	X	306	LYS	1	0.888	0.933	11.562	25.022	25.022	0.000	0.000	0.000	0.000
295	X	307	TYR	0	-0.095	-0.075	12.871	0.624	0.624	0.000	0.000	0.000	0.000
296	X	308	THR	0	0.015	-0.020	17.888	0.526	0.526	0.000	0.000	0.000	0.000
297	X	309	ILE	0	0.030	0.001	21.636	-0.182	-0.182	0.000	0.000	0.000	0.000
298	X	310	GLU	-1	-0.840	-0.924	24.270	-11.493	-11.493	0.000	0.000	0.000	0.000
299	X	311	ASP	-1	-0.806	-0.865	19.995	-15.277	-15.277	0.000	0.000	0.000	0.000
300	X	312	MET	0	-0.053	-0.017	21.089	-0.287	-0.287	0.000	0.000	0.000	0.000
301	X	313	PHE	0	0.011	-0.009	21.994	0.095	0.095	0.000	0.000	0.000	0.000
302	X	314	ASP	-1	-0.767	-0.835	24.075	-11.931	-11.931	0.000	0.000	0.000	0.000
303	X	315	ASP	-1	-0.842	-0.927	18.911	-16.451	-16.451	0.000	0.000	0.000	0.000
304	X	316	ALA	0	-0.066	-0.031	22.335	0.090	0.090	0.000	0.000	0.000	0.000
305	X	317	ILE	0	0.045	0.024	24.267	0.340	0.340	0.000	0.000	0.000	0.000
306	X	318	GLN	0	0.028	0.006	24.595	0.736	0.736	0.000	0.000	0.000	0.000
307	X	319	CYS	0	-0.042	0.011	22.886	-0.045	-0.045	0.000	0.000	0.000	0.000
308	X	320	CYS	0	-0.052	-0.039	24.917	0.272	0.272	0.000	0.000	0.000	0.000
309	X	321	LYS	1	0.881	0.944	28.124	10.780	10.780	0.000	0.000	0.000	0.000
310	X	322	GLU	-1	-0.852	-0.883	24.436	-13.047	-13.047	0.000	0.000	0.000	0.000
311	X	323	LYS	1	0.851	0.923	23.217	13.362	13.362	0.000	0.000	0.000	0.000
312	X	324	GLY	0	0.004	0.022	29.034	0.180	0.180	0.000	0.000	0.000	0.000
313	X	325	TYR	0	-0.049	-0.031	28.120	0.237	0.237	0.000	0.000	0.000	0.000
314	X	326	LEU	0	-0.001	0.014	30.297	0.093	0.093	0.000	0.000	0.000	0.000

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