FMO DATABASE

FMODB ID: YZKM2

Calculation Name: 3GA9-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GA9

Chain ID: L

ChEMBL ID:

UniProt ID: Q51693

Base Structure: X-ray

Registration Date: 2023-09-20

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3709796.127989
FMO2-HF: Nuclear repulsion	3596412.414279
FMO2-HF: Total energy	-113383.71371
FMO2-MP2: Total energy	-113711.770233

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(L:46:LYS)

Summations of interaction energy for fragment #1(L:46: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.
12.613	8.656	2.35	3.834	-2.227	-0.019

Interaction energy analysis for fragmet #1(L:46:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.975 / q_NPA : 0.992

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	L	48	THR	0	-0.009	-0.020	2.508	2.528	-1.715	2.348	3.893	-1.998	-0.019
4	L	49	TYR	0	0.012	-0.001	3.663	1.500	1.786	0.002	-0.059	-0.229	0.000
5	L	50	GLY	0	0.031	0.009	7.317	0.049	0.049	0.000	0.000	0.000	0.000
6	L	51	VAL	0	-0.013	-0.002	10.809	0.275	0.275	0.000	0.000	0.000	0.000
7	L	52	SER	0	-0.016	-0.005	14.269	0.204	0.204	0.000	0.000	0.000	0.000
8	L	53	ALA	0	0.003	-0.012	17.852	0.114	0.114	0.000	0.000	0.000	0.000
9	L	54	SER	0	-0.033	-0.034	20.925	-0.070	-0.070	0.000	0.000	0.000	0.000
10	L	55	HIS	0	0.063	0.021	23.153	-0.191	-0.191	0.000	0.000	0.000	0.000
11	L	56	PRO	0	0.021	0.001	20.790	-0.523	-0.523	0.000	0.000	0.000	0.000
12	L	57	LEU	0	0.048	0.034	19.640	-0.644	-0.644	0.000	0.000	0.000	0.000
13	L	58	ALA	0	0.015	0.009	19.646	-0.485	-0.485	0.000	0.000	0.000	0.000
14	L	59	VAL	0	-0.022	-0.011	15.921	-0.655	-0.655	0.000	0.000	0.000	0.000
15	L	60	GLU	-1	-0.885	-0.927	15.438	-16.186	-16.186	0.000	0.000	0.000	0.000
16	L	61	GLU	-1	-0.770	-0.875	14.807	-15.606	-15.606	0.000	0.000	0.000	0.000
17	L	62	GLY	0	0.012	0.000	15.098	-0.599	-0.599	0.000	0.000	0.000	0.000
18	L	63	MET	0	-0.037	-0.017	9.523	-1.339	-1.339	0.000	0.000	0.000	0.000
19	L	64	LYS	1	0.766	0.874	10.377	13.820	13.820	0.000	0.000	0.000	0.000
20	L	65	VAL	0	-0.009	0.004	11.491	-1.052	-1.052	0.000	0.000	0.000	0.000
21	L	66	LEU	0	-0.019	-0.008	8.207	-1.429	-1.429	0.000	0.000	0.000	0.000
22	L	67	LYS	1	0.917	0.967	6.251	24.555	24.555	0.000	0.000	0.000	0.000
23	L	68	ASN	0	-0.064	-0.036	6.235	-4.507	-4.507	0.000	0.000	0.000	0.000
24	L	69	GLY	0	-0.011	0.002	5.783	-0.112	-0.112	0.000	0.000	0.000	0.000
25	L	70	GLY	0	0.007	0.014	6.643	1.123	1.123	0.000	0.000	0.000	0.000
26	L	71	SER	0	-0.023	-0.047	9.275	-0.697	-0.697	0.000	0.000	0.000	0.000
27	L	72	ALA	0	0.028	-0.007	11.480	0.493	0.493	0.000	0.000	0.000	0.000
28	L	73	VAL	0	0.030	0.012	13.067	0.748	0.748	0.000	0.000	0.000	0.000
29	L	74	ASP	-1	-0.745	-0.837	13.653	-16.313	-16.313	0.000	0.000	0.000	0.000
30	L	75	ALA	0	0.022	0.011	12.800	0.562	0.562	0.000	0.000	0.000	0.000
31	L	76	ALA	0	0.013	0.008	14.910	0.660	0.660	0.000	0.000	0.000	0.000
32	L	77	ILE	0	0.009	0.007	18.020	0.751	0.751	0.000	0.000	0.000	0.000
33	L	78	VAL	0	0.004	0.018	17.030	0.585	0.585	0.000	0.000	0.000	0.000
34	L	79	VAL	0	-0.013	-0.007	17.184	0.466	0.466	0.000	0.000	0.000	0.000
35	L	80	SER	0	-0.014	-0.019	19.916	0.646	0.646	0.000	0.000	0.000	0.000
36	L	81	TYR	0	0.010	-0.020	22.803	0.707	0.707	0.000	0.000	0.000	0.000
37	L	82	VAL	0	-0.014	0.001	20.881	0.391	0.391	0.000	0.000	0.000	0.000
38	L	83	LEU	0	0.021	0.015	22.938	0.302	0.302	0.000	0.000	0.000	0.000
39	L	84	GLY	0	-0.042	-0.015	25.568	0.370	0.370	0.000	0.000	0.000	0.000
40	L	85	VAL	0	-0.086	-0.042	27.088	0.374	0.374	0.000	0.000	0.000	0.000
41	L	86	VAL	0	-0.003	-0.014	24.823	0.262	0.262	0.000	0.000	0.000	0.000
42	L	87	GLU	-1	-0.844	-0.905	27.356	-9.916	-9.916	0.000	0.000	0.000	0.000
43	L	88	LEU	0	0.001	0.010	29.360	0.132	0.132	0.000	0.000	0.000	0.000
44	L	89	HIS	0	-0.004	-0.003	31.086	0.366	0.366	0.000	0.000	0.000	0.000
45	L	90	ALA	0	-0.047	-0.023	30.311	0.204	0.204	0.000	0.000	0.000	0.000
46	L	91	SER	0	-0.055	-0.019	28.221	-0.135	-0.135	0.000	0.000	0.000	0.000
47	L	92	GLY	0	0.103	0.038	29.891	0.035	0.035	0.000	0.000	0.000	0.000
48	L	93	ILE	0	-0.037	-0.021	29.625	0.108	0.108	0.000	0.000	0.000	0.000
49	L	94	GLY	0	-0.024	-0.006	31.720	0.129	0.129	0.000	0.000	0.000	0.000
50	L	95	GLY	0	0.038	0.027	33.424	0.256	0.256	0.000	0.000	0.000	0.000
51	L	96	GLY	0	0.011	-0.005	31.938	-0.050	-0.050	0.000	0.000	0.000	0.000
52	L	97	GLY	0	-0.028	-0.013	29.303	-0.111	-0.111	0.000	0.000	0.000	0.000
53	L	98	GLY	0	0.012	0.001	28.119	0.220	0.220	0.000	0.000	0.000	0.000
54	L	99	MET	0	-0.018	0.004	21.261	-0.358	-0.358	0.000	0.000	0.000	0.000
55	L	100	LEU	0	-0.011	0.003	22.349	0.159	0.159	0.000	0.000	0.000	0.000
56	L	101	ILE	0	0.002	0.000	18.312	-0.488	-0.488	0.000	0.000	0.000	0.000
57	L	102	ILE	0	0.001	-0.005	18.709	0.448	0.448	0.000	0.000	0.000	0.000
58	L	103	SER	0	-0.063	-0.040	15.424	-0.884	-0.884	0.000	0.000	0.000	0.000
59	L	104	LYS	1	0.947	0.958	10.743	21.232	21.232	0.000	0.000	0.000	0.000
60	L	105	ASP	-1	-0.838	-0.906	16.639	-14.180	-14.180	0.000	0.000	0.000	0.000
61	L	106	LYS	1	0.901	0.962	19.439	12.844	12.844	0.000	0.000	0.000	0.000
62	L	107	GLU	-1	-0.747	-0.840	19.920	-11.239	-11.239	0.000	0.000	0.000	0.000
63	L	108	THR	0	-0.030	-0.032	22.491	0.440	0.440	0.000	0.000	0.000	0.000
64	L	109	PHE	0	0.021	0.012	23.965	-0.291	-0.291	0.000	0.000	0.000	0.000
65	L	110	ILE	0	-0.003	0.007	24.329	0.308	0.308	0.000	0.000	0.000	0.000
66	L	111	ASP	-1	-0.796	-0.902	27.149	-8.660	-8.660	0.000	0.000	0.000	0.000
67	L	112	TYR	0	0.061	0.030	25.929	-0.010	-0.010	0.000	0.000	0.000	0.000
68	L	113	ARG	1	0.907	0.968	31.320	7.921	7.921	0.000	0.000	0.000	0.000
69	L	114	GLU	-1	-0.806	-0.897	34.008	-8.140	-8.140	0.000	0.000	0.000	0.000
70	L	115	THR	0	0.006	0.012	37.010	0.056	0.056	0.000	0.000	0.000	0.000
71	L	116	THR	0	-0.029	-0.029	39.873	0.004	0.004	0.000	0.000	0.000	0.000
72	L	117	PRO	0	-0.030	0.007	43.670	-0.012	-0.012	0.000	0.000	0.000	0.000
73	L	118	TYR	0	0.018	-0.003	45.373	0.105	0.105	0.000	0.000	0.000	0.000
74	L	119	PHE	0	-0.055	-0.040	48.928	-0.003	-0.003	0.000	0.000	0.000	0.000
75	L	120	THR	0	0.007	0.002	51.746	0.004	0.004	0.000	0.000	0.000	0.000
76	L	121	GLY	0	0.028	0.028	55.137	0.115	0.115	0.000	0.000	0.000	0.000
77	L	122	ASN	0	-0.022	0.005	54.877	-0.061	-0.061	0.000	0.000	0.000	0.000
78	L	123	GLN	0	-0.049	-0.029	51.190	0.153	0.153	0.000	0.000	0.000	0.000
79	L	124	LYS	1	0.854	0.931	45.695	6.392	6.392	0.000	0.000	0.000	0.000
80	L	125	PRO	0	0.028	-0.017	47.589	-0.039	-0.039	0.000	0.000	0.000	0.000
81	L	126	HIS	0	0.037	0.029	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
82	L	127	ILE	0	-0.024	-0.004	41.456	-0.118	-0.118	0.000	0.000	0.000	0.000
83	L	128	GLY	0	0.045	0.023	40.853	0.144	0.144	0.000	0.000	0.000	0.000
84	L	129	VAL	0	-0.017	-0.014	38.230	-0.015	-0.015	0.000	0.000	0.000	0.000
85	L	130	PRO	0	-0.003	-0.002	35.309	-0.091	-0.091	0.000	0.000	0.000	0.000
86	L	131	GLY	0	0.061	0.039	33.308	0.054	0.054	0.000	0.000	0.000	0.000
87	L	132	PHE	0	-0.020	-0.019	26.237	-0.223	-0.223	0.000	0.000	0.000	0.000
88	L	133	VAL	0	-0.001	0.004	28.328	-0.303	-0.303	0.000	0.000	0.000	0.000
89	L	134	ALA	0	0.043	0.021	28.422	-0.264	-0.264	0.000	0.000	0.000	0.000
90	L	135	GLY	0	0.020	-0.004	28.108	-0.163	-0.163	0.000	0.000	0.000	0.000
91	L	136	MET	0	-0.033	0.000	23.627	-0.497	-0.497	0.000	0.000	0.000	0.000
92	L	137	GLU	-1	-0.830	-0.903	23.799	-10.259	-10.259	0.000	0.000	0.000	0.000
93	L	138	TYR	0	-0.003	-0.001	25.247	-0.208	-0.208	0.000	0.000	0.000	0.000
94	L	139	ILE	0	-0.001	-0.015	20.671	-0.260	-0.260	0.000	0.000	0.000	0.000
95	L	140	HIS	1	0.833	0.875	19.683	12.335	12.335	0.000	0.000	0.000	0.000
96	L	141	ASP	-1	-0.854	-0.913	21.078	-11.604	-11.604	0.000	0.000	0.000	0.000
97	L	142	ASN	0	-0.098	-0.045	22.972	0.274	0.274	0.000	0.000	0.000	0.000
98	L	143	TYR	0	-0.043	-0.028	18.430	-0.035	-0.035	0.000	0.000	0.000	0.000
99	L	144	GLY	0	0.009	0.025	16.931	-0.729	-0.729	0.000	0.000	0.000	0.000
100	L	145	SER	0	-0.090	-0.058	14.194	-0.312	-0.312	0.000	0.000	0.000	0.000
101	L	146	LEU	0	0.018	0.028	12.807	0.066	0.066	0.000	0.000	0.000	0.000
102	L	147	PRO	0	0.025	0.027	16.429	0.827	0.827	0.000	0.000	0.000	0.000
103	L	148	MET	0	0.021	0.002	20.151	-0.289	-0.289	0.000	0.000	0.000	0.000
104	L	149	GLY	0	0.041	0.011	22.128	0.140	0.140	0.000	0.000	0.000	0.000
105	L	150	GLU	-1	-0.901	-0.961	17.131	-15.170	-15.170	0.000	0.000	0.000	0.000
106	L	151	LEU	0	-0.033	-0.023	16.515	-0.053	-0.053	0.000	0.000	0.000	0.000
107	L	152	LEU	0	0.026	0.012	19.894	0.182	0.182	0.000	0.000	0.000	0.000
108	L	153	GLN	0	-0.036	-0.001	21.389	0.470	0.470	0.000	0.000	0.000	0.000
109	L	154	PRO	0	0.018	0.001	18.894	0.370	0.370	0.000	0.000	0.000	0.000
110	L	155	ALA	0	0.023	0.018	21.837	0.313	0.313	0.000	0.000	0.000	0.000
111	L	156	ILE	0	-0.007	-0.009	24.808	0.465	0.465	0.000	0.000	0.000	0.000
112	L	157	ASN	0	-0.019	0.000	22.404	0.670	0.670	0.000	0.000	0.000	0.000
113	L	158	TYR	0	0.010	-0.017	20.597	0.456	0.456	0.000	0.000	0.000	0.000
114	L	159	ALA	0	-0.010	0.011	27.098	0.341	0.341	0.000	0.000	0.000	0.000
115	L	160	GLU	-1	-0.854	-0.913	29.681	-8.955	-8.955	0.000	0.000	0.000	0.000
116	L	161	LYS	1	0.804	0.883	28.177	9.964	9.964	0.000	0.000	0.000	0.000
117	L	162	GLY	0	0.040	0.037	29.741	0.189	0.189	0.000	0.000	0.000	0.000
118	L	163	PHE	0	-0.011	-0.021	27.308	-0.450	-0.450	0.000	0.000	0.000	0.000
119	L	164	LYS	1	0.952	0.998	28.625	9.620	9.620	0.000	0.000	0.000	0.000
120	L	165	VAL	0	-0.024	-0.004	29.317	-0.289	-0.289	0.000	0.000	0.000	0.000
121	L	166	ASP	-1	-0.789	-0.877	29.282	-9.431	-9.431	0.000	0.000	0.000	0.000
122	L	167	ASP	-1	-0.787	-0.894	31.439	-8.331	-8.331	0.000	0.000	0.000	0.000
123	L	168	SER	0	-0.111	-0.068	30.745	0.218	0.218	0.000	0.000	0.000	0.000
124	L	169	LEU	0	0.042	0.011	31.771	0.225	0.225	0.000	0.000	0.000	0.000
125	L	170	THR	0	0.005	-0.009	33.857	0.288	0.288	0.000	0.000	0.000	0.000
126	L	171	MET	0	-0.019	0.009	35.314	0.266	0.266	0.000	0.000	0.000	0.000
127	L	172	ARG	1	0.875	0.927	34.544	7.871	7.871	0.000	0.000	0.000	0.000
128	L	173	LEU	0	-0.004	0.009	36.918	0.156	0.156	0.000	0.000	0.000	0.000
129	L	174	ASP	-1	-0.818	-0.903	39.673	-6.486	-6.486	0.000	0.000	0.000	0.000
130	L	175	LEU	0	-0.055	-0.035	40.303	0.169	0.169	0.000	0.000	0.000	0.000
131	L	176	ALA	0	-0.059	-0.032	41.025	0.002	0.002	0.000	0.000	0.000	0.000
132	L	177	LYS	1	0.858	0.938	43.029	6.415	6.415	0.000	0.000	0.000	0.000
133	L	178	PRO	0	-0.024	-0.026	45.516	0.098	0.098	0.000	0.000	0.000	0.000
134	L	179	ARG	1	0.884	0.948	41.557	6.905	6.905	0.000	0.000	0.000	0.000
135	L	180	ILE	0	-0.055	-0.037	41.267	0.013	0.013	0.000	0.000	0.000	0.000
136	L	181	TYR	0	-0.024	-0.001	45.636	-0.078	-0.078	0.000	0.000	0.000	0.000
137	L	182	SER	0	-0.020	-0.023	46.603	0.126	0.126	0.000	0.000	0.000	0.000
138	L	183	ASP	-1	-0.780	-0.870	46.567	-6.155	-6.155	0.000	0.000	0.000	0.000
139	L	184	LYS	1	0.865	0.943	44.190	6.446	6.446	0.000	0.000	0.000	0.000
140	L	185	LEU	0	-0.024	-0.018	41.629	-0.156	-0.156	0.000	0.000	0.000	0.000
141	L	186	SER	0	0.038	0.012	42.475	-0.137	-0.137	0.000	0.000	0.000	0.000
142	L	187	ILE	0	-0.029	-0.011	37.684	-0.019	-0.019	0.000	0.000	0.000	0.000
143	L	188	PHE	0	-0.020	-0.016	35.638	-0.155	-0.155	0.000	0.000	0.000	0.000
144	L	189	TYR	0	-0.067	-0.052	39.646	-0.029	-0.029	0.000	0.000	0.000	0.000
145	L	190	PRO	0	0.064	0.042	40.708	0.175	0.175	0.000	0.000	0.000	0.000
146	L	191	ASN	0	-0.026	-0.030	43.762	0.104	0.104	0.000	0.000	0.000	0.000
147	L	192	GLY	0	0.013	0.024	46.697	0.128	0.128	0.000	0.000	0.000	0.000
148	L	193	GLU	-1	-0.826	-0.913	45.213	-6.247	-6.247	0.000	0.000	0.000	0.000
149	L	194	PRO	0	-0.030	-0.015	40.650	-0.106	-0.106	0.000	0.000	0.000	0.000
150	L	195	ILE	0	0.012	0.012	36.318	0.000	0.000	0.000	0.000	0.000	0.000
151	L	196	GLU	-1	-0.905	-0.931	37.758	-7.255	-7.255	0.000	0.000	0.000	0.000
152	L	197	THR	0	-0.055	-0.066	32.987	-0.169	-0.169	0.000	0.000	0.000	0.000
153	L	198	GLY	0	-0.064	-0.035	33.283	0.003	0.003	0.000	0.000	0.000	0.000
154	L	199	GLU	-1	-0.892	-0.929	33.650	-7.925	-7.925	0.000	0.000	0.000	0.000
155	L	200	THR	0	-0.045	-0.027	31.388	-0.340	-0.340	0.000	0.000	0.000	0.000
156	L	201	LEU	0	0.004	0.022	32.750	0.215	0.215	0.000	0.000	0.000	0.000
157	L	202	ILE	0	0.003	-0.006	32.455	-0.297	-0.297	0.000	0.000	0.000	0.000
158	L	203	GLN	0	-0.006	-0.010	31.390	0.389	0.389	0.000	0.000	0.000	0.000
159	L	204	THR	0	0.068	0.026	34.376	-0.092	-0.092	0.000	0.000	0.000	0.000
160	L	205	ASP	-1	-0.810	-0.887	35.671	-7.537	-7.537	0.000	0.000	0.000	0.000
161	L	206	LEU	0	0.017	0.031	31.349	0.004	0.004	0.000	0.000	0.000	0.000
162	L	207	ALA	0	0.056	0.021	31.082	-0.198	-0.198	0.000	0.000	0.000	0.000
163	L	208	ARG	1	0.796	0.878	31.863	7.461	7.461	0.000	0.000	0.000	0.000
164	L	209	THR	0	-0.048	-0.038	33.745	0.051	0.051	0.000	0.000	0.000	0.000
165	L	210	LEU	0	0.017	0.005	27.786	-0.067	-0.067	0.000	0.000	0.000	0.000
166	L	211	LYS	1	0.895	0.931	29.445	9.210	9.210	0.000	0.000	0.000	0.000
167	L	212	LYS	1	0.737	0.882	30.742	7.976	7.976	0.000	0.000	0.000	0.000
168	L	213	ILE	0	-0.013	-0.011	28.292	0.025	0.025	0.000	0.000	0.000	0.000
169	L	214	GLN	0	-0.093	-0.052	24.447	0.222	0.222	0.000	0.000	0.000	0.000
170	L	215	LYS	1	0.832	0.918	27.606	8.141	8.141	0.000	0.000	0.000	0.000
171	L	216	GLU	-1	-0.817	-0.901	30.443	-8.067	-8.067	0.000	0.000	0.000	0.000
172	L	217	GLY	0	0.071	0.052	29.032	0.163	0.163	0.000	0.000	0.000	0.000
173	L	218	ALA	0	0.020	-0.014	30.037	0.245	0.245	0.000	0.000	0.000	0.000
174	L	219	LYS	1	0.830	0.900	32.146	8.033	8.033	0.000	0.000	0.000	0.000
175	L	220	GLY	0	0.005	0.003	33.234	0.233	0.233	0.000	0.000	0.000	0.000
176	L	221	PHE	0	-0.024	-0.030	33.492	0.157	0.157	0.000	0.000	0.000	0.000
177	L	222	TYR	0	-0.027	-0.050	32.629	0.135	0.135	0.000	0.000	0.000	0.000
178	L	223	GLU	-1	-0.811	-0.891	37.428	-7.337	-7.337	0.000	0.000	0.000	0.000
179	L	224	GLY	0	-0.002	0.000	39.231	-0.080	-0.080	0.000	0.000	0.000	0.000
180	L	225	GLY	0	-0.036	-0.037	41.608	0.092	0.092	0.000	0.000	0.000	0.000
181	L	226	VAL	0	0.051	0.040	36.502	0.135	0.135	0.000	0.000	0.000	0.000
182	L	227	ALA	0	0.083	0.057	39.788	0.086	0.086	0.000	0.000	0.000	0.000
183	L	228	ARG	1	0.966	0.973	41.256	6.693	6.693	0.000	0.000	0.000	0.000
184	L	229	ALA	0	-0.006	0.006	41.690	0.147	0.147	0.000	0.000	0.000	0.000
185	L	230	ILE	0	0.040	0.028	37.864	0.127	0.127	0.000	0.000	0.000	0.000
186	L	231	SER	0	-0.052	-0.028	42.419	0.142	0.142	0.000	0.000	0.000	0.000
187	L	232	LYS	1	0.975	0.975	45.582	6.161	6.161	0.000	0.000	0.000	0.000
188	L	233	THR	0	-0.067	-0.034	44.140	0.170	0.170	0.000	0.000	0.000	0.000
189	L	234	ALA	0	0.027	0.001	43.469	0.105	0.105	0.000	0.000	0.000	0.000
190	L	235	LYS	1	0.837	0.927	45.631	6.041	6.041	0.000	0.000	0.000	0.000
191	L	236	ILE	0	0.022	0.028	43.091	0.044	0.044	0.000	0.000	0.000	0.000
192	L	237	SER	0	0.007	-0.012	46.735	-0.001	-0.001	0.000	0.000	0.000	0.000
193	L	238	LEU	0	0.040	-0.016	44.133	-0.129	-0.129	0.000	0.000	0.000	0.000
194	L	239	GLU	-1	-0.784	-0.872	43.493	-6.818	-6.818	0.000	0.000	0.000	0.000
195	L	240	ASP	-1	-0.814	-0.858	43.591	-6.513	-6.513	0.000	0.000	0.000	0.000
196	L	241	ILE	0	-0.059	-0.026	39.281	-0.163	-0.163	0.000	0.000	0.000	0.000
197	L	242	LYS	1	0.827	0.889	39.143	6.662	6.662	0.000	0.000	0.000	0.000
198	L	243	GLY	0	-0.006	0.009	39.501	-0.108	-0.108	0.000	0.000	0.000	0.000
199	L	244	TYR	0	-0.037	-0.019	33.131	-0.118	-0.118	0.000	0.000	0.000	0.000
200	L	245	LYS	1	0.900	0.941	35.164	7.589	7.589	0.000	0.000	0.000	0.000
201	L	246	VAL	0	-0.013	0.018	28.979	0.054	0.054	0.000	0.000	0.000	0.000
202	L	247	GLU	-1	-0.830	-0.895	32.200	-7.814	-7.814	0.000	0.000	0.000	0.000
203	L	248	VAL	0	-0.013	-0.012	27.612	-0.318	-0.318	0.000	0.000	0.000	0.000
204	L	249	ARG	1	0.743	0.845	29.244	8.606	8.606	0.000	0.000	0.000	0.000
205	L	250	LYS	1	0.825	0.888	25.702	10.235	10.235	0.000	0.000	0.000	0.000
206	L	251	PRO	0	-0.018	-0.002	24.953	0.272	0.272	0.000	0.000	0.000	0.000
207	L	252	VAL	0	-0.021	0.006	28.197	0.135	0.135	0.000	0.000	0.000	0.000
208	L	253	LYS	1	0.847	0.905	26.446	9.688	9.688	0.000	0.000	0.000	0.000
209	L	254	GLY	0	0.016	0.006	29.082	0.389	0.389	0.000	0.000	0.000	0.000
210	L	255	ASN	0	-0.034	-0.012	28.841	-0.314	-0.314	0.000	0.000	0.000	0.000
211	L	256	TYR	0	0.043	-0.002	28.094	0.240	0.240	0.000	0.000	0.000	0.000
212	L	257	MET	0	0.002	-0.008	28.378	-0.367	-0.367	0.000	0.000	0.000	0.000
213	L	258	GLY	0	-0.018	0.004	28.204	-0.224	-0.224	0.000	0.000	0.000	0.000
214	L	259	TYR	0	-0.037	-0.007	21.669	-0.522	-0.522	0.000	0.000	0.000	0.000
215	L	260	ASP	-1	-0.836	-0.889	24.165	-10.373	-10.373	0.000	0.000	0.000	0.000
216	L	261	VAL	0	-0.062	-0.038	24.131	-0.402	-0.402	0.000	0.000	0.000	0.000
217	L	262	TYR	0	-0.015	-0.043	23.238	0.220	0.220	0.000	0.000	0.000	0.000
218	L	263	THR	0	-0.022	-0.015	25.261	-0.149	-0.149	0.000	0.000	0.000	0.000
219	L	264	ALA	0	0.028	0.016	27.593	0.100	0.100	0.000	0.000	0.000	0.000
220	L	265	PRO	0	-0.005	0.003	29.556	0.256	0.256	0.000	0.000	0.000	0.000
221	L	266	PRO	0	0.012	0.004	32.777	-0.032	-0.032	0.000	0.000	0.000	0.000
222	L	267	PRO	0	0.003	0.008	34.655	-0.071	-0.071	0.000	0.000	0.000	0.000
223	L	268	PHE	0	-0.011	0.001	31.283	0.061	0.061	0.000	0.000	0.000	0.000
224	L	269	SER	0	-0.012	-0.029	33.366	0.280	0.280	0.000	0.000	0.000	0.000
225	L	270	GLY	0	0.061	0.039	31.022	0.044	0.044	0.000	0.000	0.000	0.000
226	L	271	VAL	0	0.020	0.002	31.801	-0.062	-0.062	0.000	0.000	0.000	0.000
227	L	272	THR	0	0.033	0.022	34.589	0.010	0.010	0.000	0.000	0.000	0.000
228	L	273	LEU	0	0.011	0.015	29.075	0.086	0.086	0.000	0.000	0.000	0.000
229	L	274	LEU	0	0.020	0.006	30.291	-0.005	-0.005	0.000	0.000	0.000	0.000
230	L	275	GLN	0	-0.024	-0.040	32.622	0.057	0.057	0.000	0.000	0.000	0.000
231	L	276	MET	0	-0.031	-0.013	35.359	0.100	0.100	0.000	0.000	0.000	0.000
232	L	277	LEU	0	-0.015	0.009	29.402	0.077	0.077	0.000	0.000	0.000	0.000
233	L	278	LYS	1	0.830	0.895	33.277	8.551	8.551	0.000	0.000	0.000	0.000
234	L	279	LEU	0	-0.050	-0.018	35.242	0.155	0.155	0.000	0.000	0.000	0.000
235	L	280	ALA	0	-0.019	-0.020	35.265	0.143	0.143	0.000	0.000	0.000	0.000
236	L	281	GLU	-1	-0.800	-0.895	33.145	-8.651	-8.651	0.000	0.000	0.000	0.000
237	L	282	LYS	1	0.888	0.943	36.051	7.072	7.072	0.000	0.000	0.000	0.000
238	L	283	LYS	1	0.746	0.875	39.430	6.909	6.909	0.000	0.000	0.000	0.000
239	L	284	GLU	-1	-0.818	-0.892	38.154	-7.448	-7.448	0.000	0.000	0.000	0.000
240	L	285	VAL	0	0.009	0.018	37.536	0.035	0.035	0.000	0.000	0.000	0.000
241	L	286	TYR	0	-0.004	-0.003	33.339	0.000	0.000	0.000	0.000	0.000	0.000
242	L	287	LYS	1	0.833	0.887	37.082	7.429	7.429	0.000	0.000	0.000	0.000
243	L	288	ASP	-1	-0.782	-0.871	40.104	-6.692	-6.692	0.000	0.000	0.000	0.000
244	L	289	VAL	0	-0.030	-0.013	35.571	0.077	0.077	0.000	0.000	0.000	0.000
245	L	290	ASP	-1	-0.925	-0.950	38.987	-7.539	-7.539	0.000	0.000	0.000	0.000
246	L	291	HIS	0	-0.045	-0.029	41.083	0.197	0.197	0.000	0.000	0.000	0.000
247	L	292	THR	0	0.044	0.013	41.538	0.087	0.087	0.000	0.000	0.000	0.000
248	L	293	ALA	0	0.037	0.016	43.122	-0.034	-0.034	0.000	0.000	0.000	0.000
249	L	294	THR	0	0.025	0.011	45.052	0.063	0.063	0.000	0.000	0.000	0.000
250	L	295	TYR	0	0.012	0.016	35.118	-0.042	-0.042	0.000	0.000	0.000	0.000
251	L	296	MET	0	0.008	-0.005	41.639	-0.056	-0.056	0.000	0.000	0.000	0.000
252	L	297	SER	0	0.024	0.013	42.812	0.048	0.048	0.000	0.000	0.000	0.000
253	L	298	LYS	1	0.770	0.868	42.583	6.735	6.735	0.000	0.000	0.000	0.000
254	L	299	MET	0	0.004	0.000	35.989	-0.052	-0.052	0.000	0.000	0.000	0.000
255	L	300	GLU	-1	-0.816	-0.881	40.971	-6.409	-6.409	0.000	0.000	0.000	0.000
256	L	301	GLU	-1	-0.856	-0.931	43.873	-6.402	-6.402	0.000	0.000	0.000	0.000
257	L	302	ILE	0	-0.030	-0.006	38.497	0.034	0.034	0.000	0.000	0.000	0.000
258	L	303	SER	0	-0.020	-0.016	40.439	-0.036	-0.036	0.000	0.000	0.000	0.000
259	L	304	ARG	1	0.900	0.927	41.338	6.163	6.163	0.000	0.000	0.000	0.000
260	L	305	ILE	0	-0.042	-0.016	43.406	0.089	0.089	0.000	0.000	0.000	0.000
261	L	306	ALA	0	0.051	0.023	39.335	0.037	0.037	0.000	0.000	0.000	0.000
262	L	307	TYR	0	-0.013	-0.021	37.478	-0.025	-0.025	0.000	0.000	0.000	0.000
263	L	308	GLN	0	-0.038	-0.011	42.629	0.110	0.110	0.000	0.000	0.000	0.000
264	L	309	ASP	-1	-0.794	-0.873	42.164	-6.785	-6.785	0.000	0.000	0.000	0.000
265	L	310	ARG	1	0.915	0.952	38.263	7.373	7.373	0.000	0.000	0.000	0.000
266	L	311	LYS	1	0.946	0.976	42.228	5.968	5.968	0.000	0.000	0.000	0.000
267	L	312	LYS	1	0.874	0.946	45.568	6.078	6.078	0.000	0.000	0.000	0.000
268	L	313	ASN	0	-0.026	-0.023	42.733	0.058	0.058	0.000	0.000	0.000	0.000
269	L	314	LEU	0	-0.070	-0.028	41.844	-0.124	-0.124	0.000	0.000	0.000	0.000
270	L	315	GLY	0	-0.020	-0.008	45.764	0.057	0.057	0.000	0.000	0.000	0.000
271	L	316	ASP	-1	-0.855	-0.904	49.428	-5.761	-5.761	0.000	0.000	0.000	0.000
272	L	317	PRO	0	0.001	-0.011	50.567	-0.076	-0.076	0.000	0.000	0.000	0.000
273	L	318	ASN	0	-0.025	-0.027	52.116	-0.047	-0.047	0.000	0.000	0.000	0.000
274	L	319	TYR	0	-0.004	0.016	44.556	0.009	0.009	0.000	0.000	0.000	0.000
275	L	320	VAL	0	0.045	0.004	47.266	-0.030	-0.030	0.000	0.000	0.000	0.000
276	L	321	ASN	0	-0.036	-0.012	42.564	-0.214	-0.214	0.000	0.000	0.000	0.000
277	L	322	MET	0	0.031	0.024	41.298	-0.148	-0.148	0.000	0.000	0.000	0.000
278	L	323	ASP	-1	-0.779	-0.872	36.549	-8.092	-8.092	0.000	0.000	0.000	0.000
279	L	324	PRO	0	0.015	-0.013	34.760	0.054	0.054	0.000	0.000	0.000	0.000
280	L	325	ASN	0	0.012	-0.003	32.532	-0.222	-0.222	0.000	0.000	0.000	0.000
281	L	326	LYS	1	0.821	0.897	35.553	7.417	7.417	0.000	0.000	0.000	0.000
282	L	327	MET	0	0.013	0.018	39.183	0.034	0.034	0.000	0.000	0.000	0.000
283	L	328	VAL	0	-0.010	0.006	33.431	0.010	0.010	0.000	0.000	0.000	0.000
284	L	329	SER	0	-0.017	-0.002	35.765	-0.089	-0.089	0.000	0.000	0.000	0.000
285	L	330	ASP	-1	-0.741	-0.874	35.774	-8.041	-8.041	0.000	0.000	0.000	0.000
286	L	331	LYS	1	0.923	0.980	38.611	6.884	6.884	0.000	0.000	0.000	0.000
287	L	332	TYR	0	-0.005	-0.024	40.637	0.162	0.162	0.000	0.000	0.000	0.000
288	L	333	ILE	0	0.054	0.020	36.833	0.167	0.167	0.000	0.000	0.000	0.000
289	L	334	SER	0	-0.095	-0.062	41.101	0.093	0.093	0.000	0.000	0.000	0.000
290	L	335	THR	0	-0.076	-0.039	43.660	0.147	0.147	0.000	0.000	0.000	0.000
291	L	336	MET	0	-0.041	0.016	40.872	0.059	0.059	0.000	0.000	0.000	0.000
292	L	337	LYS	1	0.971	0.989	45.252	6.226	6.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:46:LYS)