FMO DATABASE

FMODB ID: 949N2

Calculation Name: 4F15-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: J

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

Apendix: None

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3132674.090895
FMO2-HF: Nuclear repulsion	3031965.433758
FMO2-HF: Total energy	-100708.657137
FMO2-MP2: Total energy	-101004.626661

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(J:43:LYS)

Summations of interaction energy for fragment #1(J:43: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.
-2.709	0.25100000000001	-0.047	-1.479	-1.435	-0.005

Interaction energy analysis for fragmet #1(J:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.000 / q_NPA : 0.973

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	J	45	ARG	1	1.008	1.012	3.795	32.301	35.261	-0.047	-1.479	-1.435	-0.005
4	J	46	GLY	0	0.015	-0.004	6.711	-2.458	-2.458	0.000	0.000	0.000	0.000
5	J	47	VAL	0	-0.060	-0.021	7.967	1.138	1.138	0.000	0.000	0.000	0.000
6	J	48	ALA	0	0.025	0.012	10.252	1.421	1.421	0.000	0.000	0.000	0.000
7	J	49	PRO	0	-0.026	-0.006	13.536	0.450	0.450	0.000	0.000	0.000	0.000
8	J	50	LEU	0	0.032	0.026	17.328	-0.190	-0.190	0.000	0.000	0.000	0.000
9	J	51	HIS	0	0.080	0.034	12.513	0.379	0.379	0.000	0.000	0.000	0.000
10	J	52	LEU	0	-0.039	-0.010	17.829	0.854	0.854	0.000	0.000	0.000	0.000
11	J	53	GLY	0	0.023	-0.010	19.365	-0.454	-0.454	0.000	0.000	0.000	0.000
12	J	54	LYS	1	0.825	0.938	20.279	12.948	12.948	0.000	0.000	0.000	0.000
13	J	55	CYS	0	-0.045	-0.038	23.607	-0.114	-0.114	0.000	0.000	0.000	0.000
14	J	56	ASN	0	0.078	0.080	22.863	-0.286	-0.286	0.000	0.000	0.000	0.000
15	J	57	ILE	0	0.051	0.036	21.827	0.570	0.570	0.000	0.000	0.000	0.000
16	J	58	ALA	0	-0.031	-0.018	25.022	0.517	0.517	0.000	0.000	0.000	0.000
17	J	59	GLY	0	0.030	0.002	27.722	0.482	0.482	0.000	0.000	0.000	0.000
18	J	60	TRP	0	0.012	0.010	25.907	0.390	0.390	0.000	0.000	0.000	0.000
19	J	61	ILE	0	-0.061	-0.025	27.897	0.283	0.283	0.000	0.000	0.000	0.000
20	J	62	LEU	0	-0.012	-0.015	29.731	0.423	0.423	0.000	0.000	0.000	0.000
21	J	63	GLY	0	-0.041	-0.023	31.465	0.407	0.407	0.000	0.000	0.000	0.000
22	J	64	ASN	0	0.006	-0.025	30.007	0.545	0.545	0.000	0.000	0.000	0.000
23	J	65	PRO	0	0.021	-0.005	31.187	-0.234	-0.234	0.000	0.000	0.000	0.000
24	J	66	GLU	-1	-0.956	-0.952	28.886	-10.515	-10.515	0.000	0.000	0.000	0.000
25	J	68	GLU	-1	-0.923	-0.970	28.659	-9.776	-9.776	0.000	0.000	0.000	0.000
26	J	69	SER	0	-0.034	-0.085	23.850	-0.331	-0.331	0.000	0.000	0.000	0.000
27	J	70	LEU	0	0.035	0.051	20.000	0.199	0.199	0.000	0.000	0.000	0.000
28	J	71	SER	0	-0.040	0.079	23.543	-0.069	-0.069	0.000	0.000	0.000	0.000
29	J	72	THR	0	0.039	0.005	25.518	-0.061	-0.061	0.000	0.000	0.000	0.000
30	J	73	ALA	0	0.018	0.020	28.931	0.211	0.211	0.000	0.000	0.000	0.000
31	J	74	SER	0	-0.091	-0.106	24.611	-0.130	-0.130	0.000	0.000	0.000	0.000
32	J	75	SER	0	-0.034	-0.012	25.105	0.358	0.358	0.000	0.000	0.000	0.000
33	J	76	TRP	0	-0.076	-0.046	20.042	-0.166	-0.166	0.000	0.000	0.000	0.000
34	J	77	SER	0	0.026	0.026	15.695	0.267	0.267	0.000	0.000	0.000	0.000
35	J	78	TYR	0	-0.004	-0.001	11.070	-0.205	-0.205	0.000	0.000	0.000	0.000
36	J	79	ILE	0	0.002	0.011	17.779	-0.199	-0.199	0.000	0.000	0.000	0.000
37	J	80	VAL	0	-0.017	0.002	13.152	-1.164	-1.164	0.000	0.000	0.000	0.000
38	J	81	GLU	-1	-0.832	-0.942	16.329	-13.492	-13.492	0.000	0.000	0.000	0.000
39	J	82	THR	0	-0.049	-0.006	17.807	-0.640	-0.640	0.000	0.000	0.000	0.000
40	J	83	SER	0	0.010	0.005	19.719	0.664	0.664	0.000	0.000	0.000	0.000
41	J	84	SER	0	0.035	0.008	21.897	-0.049	-0.049	0.000	0.000	0.000	0.000
42	J	85	SER	0	-0.045	-0.002	24.528	0.409	0.409	0.000	0.000	0.000	0.000
43	J	86	ASP	-1	-0.852	-0.921	25.306	-12.186	-12.186	0.000	0.000	0.000	0.000
44	J	87	ASN	0	0.011	-0.001	26.674	0.136	0.136	0.000	0.000	0.000	0.000
45	J	88	GLY	0	-0.089	-0.076	27.986	0.310	0.310	0.000	0.000	0.000	0.000
46	J	89	THR	0	-0.008	0.002	29.090	-0.074	-0.074	0.000	0.000	0.000	0.000
47	J	90	CYS	0	-0.061	-0.006	32.322	-0.061	-0.061	0.000	0.000	0.000	0.000
48	J	91	TYR	0	-0.019	-0.063	34.581	0.159	0.159	0.000	0.000	0.000	0.000
49	J	92	PRO	0	-0.004	0.009	36.776	-0.163	-0.163	0.000	0.000	0.000	0.000
50	J	93	GLY	0	-0.011	-0.012	36.586	0.302	0.302	0.000	0.000	0.000	0.000
51	J	94	ASP	-1	-0.880	-0.915	33.935	-9.457	-9.457	0.000	0.000	0.000	0.000
52	J	95	PHE	0	-0.017	-0.027	30.320	0.106	0.106	0.000	0.000	0.000	0.000
53	J	96	ILE	0	-0.048	-0.013	31.773	-0.076	-0.076	0.000	0.000	0.000	0.000
54	J	97	ASP	-1	-0.870	-0.930	30.341	-9.544	-9.544	0.000	0.000	0.000	0.000
55	J	98	TYR	0	-0.016	-0.016	23.972	-0.112	-0.112	0.000	0.000	0.000	0.000
56	J	99	GLU	-1	-0.906	-0.957	22.558	-13.771	-13.771	0.000	0.000	0.000	0.000
57	J	100	GLU	-1	-0.905	-0.956	24.317	-10.483	-10.483	0.000	0.000	0.000	0.000
58	J	101	LEU	0	-0.034	-0.013	26.391	-0.104	-0.104	0.000	0.000	0.000	0.000
59	J	102	ARG	1	0.991	0.987	18.691	15.476	15.476	0.000	0.000	0.000	0.000
60	J	103	GLU	-1	-0.966	-0.982	20.245	-13.839	-13.839	0.000	0.000	0.000	0.000
61	J	104	GLN	0	0.056	0.027	21.935	0.003	0.003	0.000	0.000	0.000	0.000
62	J	105	LEU	0	-0.072	-0.030	23.969	0.179	0.179	0.000	0.000	0.000	0.000
63	J	106	SER	0	-0.038	-0.074	18.981	-0.279	-0.279	0.000	0.000	0.000	0.000
64	J	107	SER	0	-0.001	-0.015	20.745	-0.099	-0.099	0.000	0.000	0.000	0.000
65	J	108	VAL	0	-0.042	0.009	22.148	0.242	0.242	0.000	0.000	0.000	0.000
66	J	109	SER	0	0.054	0.031	24.130	-0.319	-0.319	0.000	0.000	0.000	0.000
67	J	110	SER	0	-0.019	-0.023	26.610	0.161	0.161	0.000	0.000	0.000	0.000
68	J	111	PHE	0	-0.019	-0.018	28.093	0.084	0.084	0.000	0.000	0.000	0.000
69	J	112	GLU	-1	-0.908	-0.954	30.104	-8.768	-8.768	0.000	0.000	0.000	0.000
70	J	113	ARG	1	0.931	0.988	33.181	9.333	9.333	0.000	0.000	0.000	0.000
71	J	114	PHE	0	0.023	0.007	34.901	0.132	0.132	0.000	0.000	0.000	0.000
72	J	115	GLU	-1	-0.955	-1.003	38.664	-7.416	-7.416	0.000	0.000	0.000	0.000
73	J	116	ILE	0	-0.005	0.003	40.463	0.146	0.146	0.000	0.000	0.000	0.000
74	J	117	PHE	0	-0.069	-0.029	42.970	0.213	0.213	0.000	0.000	0.000	0.000
75	J	118	PRO	0	0.081	0.058	44.892	-0.086	-0.086	0.000	0.000	0.000	0.000
76	J	119	LYS	1	0.912	0.990	45.012	6.995	6.995	0.000	0.000	0.000	0.000
77	J	120	THR	0	0.037	0.034	47.485	0.159	0.159	0.000	0.000	0.000	0.000
78	J	121	SER	0	0.020	-0.012	50.559	0.019	0.019	0.000	0.000	0.000	0.000
79	J	122	SER	0	-0.065	-0.078	48.400	-0.053	-0.053	0.000	0.000	0.000	0.000
80	J	123	TRP	0	0.016	-0.014	46.410	0.132	0.132	0.000	0.000	0.000	0.000
81	J	124	PRO	0	0.004	0.005	52.664	0.008	0.008	0.000	0.000	0.000	0.000
82	J	125	ASN	0	-0.040	-0.042	56.021	-0.011	-0.011	0.000	0.000	0.000	0.000
83	J	126	HIS	0	0.030	0.021	52.752	0.064	0.064	0.000	0.000	0.000	0.000
84	J	127	ASP	-1	-0.905	-0.958	52.957	-5.924	-5.924	0.000	0.000	0.000	0.000
85	J	128	SER	0	-0.014	0.002	50.027	-0.144	-0.144	0.000	0.000	0.000	0.000
86	J	129	ASN	0	-0.048	-0.047	47.570	-0.124	-0.124	0.000	0.000	0.000	0.000
87	J	130	LYS	1	1.025	1.010	49.161	6.213	6.213	0.000	0.000	0.000	0.000
88	J	131	GLY	0	-0.026	0.000	46.007	-0.023	-0.023	0.000	0.000	0.000	0.000
89	J	132	VAL	0	-0.035	0.004	43.409	-0.170	-0.170	0.000	0.000	0.000	0.000
90	J	133	THR	0	0.029	0.013	40.821	0.181	0.181	0.000	0.000	0.000	0.000
91	J	134	ALA	0	0.004	-0.034	42.008	-0.074	-0.074	0.000	0.000	0.000	0.000
92	J	135	ALA	0	-0.003	0.007	38.087	-0.106	-0.106	0.000	0.000	0.000	0.000
93	J	137	PRO	0	-0.005	0.000	36.664	0.179	0.179	0.000	0.000	0.000	0.000
94	J	138	HIS	0	0.080	0.040	35.591	-0.344	-0.344	0.000	0.000	0.000	0.000
95	J	139	ALA	0	-0.003	0.011	37.304	0.197	0.197	0.000	0.000	0.000	0.000
96	J	140	GLY	0	-0.004	-0.001	38.723	0.172	0.172	0.000	0.000	0.000	0.000
97	J	141	ALA	0	-0.029	-0.024	41.776	-0.053	-0.053	0.000	0.000	0.000	0.000
98	J	142	LYS	1	0.934	0.974	41.741	6.881	6.881	0.000	0.000	0.000	0.000
99	J	143	SER	0	0.041	0.043	38.953	0.245	0.245	0.000	0.000	0.000	0.000
100	J	144	PHE	0	0.031	-0.013	39.484	0.067	0.067	0.000	0.000	0.000	0.000
101	J	145	TYR	0	0.021	-0.002	33.537	-0.225	-0.225	0.000	0.000	0.000	0.000
102	J	146	LYS	1	0.914	0.972	35.210	8.854	8.854	0.000	0.000	0.000	0.000
103	J	147	ASN	0	-0.001	-0.016	33.097	0.344	0.344	0.000	0.000	0.000	0.000
104	J	148	LEU	0	0.019	0.031	37.267	0.136	0.136	0.000	0.000	0.000	0.000
105	J	149	ILE	0	-0.060	-0.041	40.006	0.055	0.055	0.000	0.000	0.000	0.000
106	J	150	TRP	0	0.011	-0.003	42.953	0.009	0.009	0.000	0.000	0.000	0.000
107	J	151	LEU	0	-0.013	0.004	45.247	0.126	0.126	0.000	0.000	0.000	0.000
108	J	152	VAL	0	-0.026	-0.009	48.707	-0.007	-0.007	0.000	0.000	0.000	0.000
109	J	153	LYS	1	0.838	0.966	51.665	5.740	5.740	0.000	0.000	0.000	0.000
110	J	154	LYS	1	0.932	0.994	55.421	5.486	5.486	0.000	0.000	0.000	0.000
111	J	155	GLY	0	-0.026	-0.006	57.274	0.091	0.091	0.000	0.000	0.000	0.000
112	J	156	ASN	0	-0.041	-0.044	59.641	0.005	0.005	0.000	0.000	0.000	0.000
113	J	157	SER	0	0.063	0.025	59.752	0.041	0.041	0.000	0.000	0.000	0.000
114	J	158	TYR	0	-0.014	0.019	50.117	-0.083	-0.083	0.000	0.000	0.000	0.000
115	J	159	PRO	0	-0.022	0.007	56.948	-0.015	-0.015	0.000	0.000	0.000	0.000
116	J	160	LYS	1	0.980	0.985	55.476	5.513	5.513	0.000	0.000	0.000	0.000
117	J	161	LEU	0	-0.036	0.005	49.478	0.065	0.065	0.000	0.000	0.000	0.000
118	J	162	SER	0	0.048	0.000	51.742	-0.110	-0.110	0.000	0.000	0.000	0.000
119	J	163	LYS	1	0.879	0.943	48.896	6.311	6.311	0.000	0.000	0.000	0.000
120	J	164	SER	0	-0.019	-0.008	47.879	-0.079	-0.079	0.000	0.000	0.000	0.000
121	J	165	TYR	0	0.043	0.016	40.937	-0.041	-0.041	0.000	0.000	0.000	0.000
122	J	166	ILE	0	-0.004	-0.017	45.190	-0.065	-0.065	0.000	0.000	0.000	0.000
123	J	167	ASN	0	0.003	0.012	39.172	0.004	0.004	0.000	0.000	0.000	0.000
124	J	168	ASP	-1	-0.863	-0.935	43.586	-6.883	-6.883	0.000	0.000	0.000	0.000
125	J	169	LYS	1	0.823	0.941	37.440	8.328	8.328	0.000	0.000	0.000	0.000
126	J	170	GLY	0	0.062	0.028	38.936	0.070	0.070	0.000	0.000	0.000	0.000
127	J	171	LYS	1	0.771	0.856	32.445	9.388	9.388	0.000	0.000	0.000	0.000
128	J	172	GLU	-1	-0.826	-0.928	31.190	-9.622	-9.622	0.000	0.000	0.000	0.000
129	J	173	VAL	0	-0.064	-0.015	34.505	-0.195	-0.195	0.000	0.000	0.000	0.000
130	J	174	LEU	0	0.048	0.034	30.703	0.151	0.151	0.000	0.000	0.000	0.000
131	J	175	VAL	0	-0.034	-0.034	34.537	0.169	0.169	0.000	0.000	0.000	0.000
132	J	176	LEU	0	0.064	0.014	32.036	-0.092	-0.092	0.000	0.000	0.000	0.000
133	J	177	TRP	0	-0.051	-0.020	36.611	0.182	0.182	0.000	0.000	0.000	0.000
134	J	178	GLY	0	0.095	0.051	38.598	-0.208	-0.208	0.000	0.000	0.000	0.000
135	J	179	ILE	0	-0.055	-0.042	40.476	0.216	0.216	0.000	0.000	0.000	0.000
136	J	180	HIS	0	-0.013	0.005	42.866	-0.185	-0.185	0.000	0.000	0.000	0.000
137	J	181	HIS	0	0.038	0.027	42.272	0.323	0.323	0.000	0.000	0.000	0.000
138	J	182	PRO	0	-0.057	-0.016	46.099	-0.091	-0.091	0.000	0.000	0.000	0.000
139	J	183	SER	0	0.085	0.039	47.967	-0.011	-0.011	0.000	0.000	0.000	0.000
140	J	184	THR	0	0.068	-0.009	49.303	0.104	0.104	0.000	0.000	0.000	0.000
141	J	185	SER	0	0.013	-0.008	53.020	0.002	0.002	0.000	0.000	0.000	0.000
142	J	186	ALA	0	0.064	0.031	54.734	0.048	0.048	0.000	0.000	0.000	0.000
143	J	187	ASP	-1	-0.840	-0.882	51.431	-6.214	-6.214	0.000	0.000	0.000	0.000
144	J	188	GLN	0	0.086	0.005	51.155	-0.144	-0.144	0.000	0.000	0.000	0.000
145	J	189	GLN	0	0.034	0.034	53.069	-0.012	-0.012	0.000	0.000	0.000	0.000
146	J	190	SER	0	-0.075	-0.076	55.457	0.116	0.116	0.000	0.000	0.000	0.000
147	J	191	LEU	0	-0.024	-0.011	49.741	-0.016	-0.016	0.000	0.000	0.000	0.000
148	J	192	TYR	0	0.027	-0.017	47.614	0.023	0.023	0.000	0.000	0.000	0.000
149	J	193	GLN	0	-0.068	-0.026	54.150	0.081	0.081	0.000	0.000	0.000	0.000
150	J	194	ASN	0	-0.022	-0.008	56.486	0.093	0.093	0.000	0.000	0.000	0.000
151	J	195	ALA	0	0.007	0.005	56.001	-0.110	-0.110	0.000	0.000	0.000	0.000
152	J	196	ASP	-1	-0.881	-0.922	55.886	-5.638	-5.638	0.000	0.000	0.000	0.000
153	J	197	ALA	0	-0.051	-0.037	52.806	0.048	0.048	0.000	0.000	0.000	0.000
154	J	198	TYR	0	-0.042	-0.036	50.367	-0.002	-0.002	0.000	0.000	0.000	0.000
155	J	199	VAL	0	0.013	0.017	45.821	0.036	0.036	0.000	0.000	0.000	0.000
156	J	200	PHE	0	-0.058	-0.046	46.937	0.056	0.056	0.000	0.000	0.000	0.000
157	J	201	VAL	0	0.086	0.037	41.882	-0.092	-0.092	0.000	0.000	0.000	0.000
158	J	202	GLY	0	-0.051	-0.021	44.142	0.172	0.172	0.000	0.000	0.000	0.000
159	J	203	SER	0	-0.001	0.009	42.309	-0.239	-0.239	0.000	0.000	0.000	0.000
160	J	204	SER	0	0.050	0.023	42.177	0.090	0.090	0.000	0.000	0.000	0.000
161	J	205	ARG	1	0.923	0.951	35.046	8.287	8.287	0.000	0.000	0.000	0.000
162	J	206	TYR	0	0.042	0.021	37.732	-0.156	-0.156	0.000	0.000	0.000	0.000
163	J	207	SER	0	0.017	0.015	41.251	0.243	0.243	0.000	0.000	0.000	0.000
164	J	208	LYS	1	0.960	0.969	40.308	7.536	7.536	0.000	0.000	0.000	0.000
165	J	209	LYS	1	0.933	0.984	44.295	6.317	6.317	0.000	0.000	0.000	0.000
166	J	210	PHE	0	0.019	0.013	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
167	J	211	LYS	1	0.939	0.960	46.844	6.305	6.305	0.000	0.000	0.000	0.000
168	J	212	PRO	0	-0.017	0.021	47.070	-0.040	-0.040	0.000	0.000	0.000	0.000
169	J	213	GLU	-1	-0.872	-0.937	47.279	-6.458	-6.458	0.000	0.000	0.000	0.000
170	J	214	ILE	0	-0.072	0.002	47.678	-0.164	-0.164	0.000	0.000	0.000	0.000
171	J	215	ALA	0	0.014	0.003	47.628	0.109	0.109	0.000	0.000	0.000	0.000
172	J	216	ILE	0	0.005	0.005	47.343	-0.141	-0.141	0.000	0.000	0.000	0.000
173	J	217	ARG	1	0.783	0.901	42.321	7.064	7.064	0.000	0.000	0.000	0.000
174	J	218	PRO	0	0.076	0.029	40.688	0.061	0.061	0.000	0.000	0.000	0.000
175	J	219	LYS	1	0.972	1.017	42.082	6.786	6.786	0.000	0.000	0.000	0.000
176	J	220	VAL	0	0.002	0.007	36.527	-0.097	-0.097	0.000	0.000	0.000	0.000
177	J	221	ARG	1	0.917	0.960	32.924	9.368	9.368	0.000	0.000	0.000	0.000
178	J	222	ASP	-1	-0.933	-1.010	40.274	-6.921	-6.921	0.000	0.000	0.000	0.000
179	J	223	GLN	0	0.022	0.035	41.183	0.205	0.205	0.000	0.000	0.000	0.000
180	J	224	GLU	-1	-0.877	-0.966	42.864	-6.838	-6.838	0.000	0.000	0.000	0.000
181	J	225	GLY	0	-0.018	0.010	45.110	0.060	0.060	0.000	0.000	0.000	0.000
182	J	226	ARG	1	0.834	0.908	38.383	7.990	7.990	0.000	0.000	0.000	0.000
183	J	227	MET	0	-0.038	-0.040	39.566	0.284	0.284	0.000	0.000	0.000	0.000
184	J	228	ASN	0	0.048	0.029	37.589	-0.263	-0.263	0.000	0.000	0.000	0.000
185	J	229	TYR	0	0.027	0.029	34.434	0.213	0.213	0.000	0.000	0.000	0.000
186	J	230	TYR	0	-0.021	-0.017	35.120	-0.152	-0.152	0.000	0.000	0.000	0.000
187	J	231	TRP	0	0.024	-0.015	29.815	0.130	0.130	0.000	0.000	0.000	0.000
188	J	232	THR	0	0.014	0.017	34.551	0.094	0.094	0.000	0.000	0.000	0.000
189	J	233	LEU	0	-0.004	0.002	31.110	0.014	0.014	0.000	0.000	0.000	0.000
190	J	234	VAL	0	-0.064	-0.019	35.754	0.216	0.216	0.000	0.000	0.000	0.000
191	J	235	GLU	-1	-0.839	-0.939	35.919	-8.794	-8.794	0.000	0.000	0.000	0.000
192	J	236	PRO	0	-0.036	-0.030	37.750	0.218	0.218	0.000	0.000	0.000	0.000
193	J	237	GLY	0	0.015	0.040	40.693	0.119	0.119	0.000	0.000	0.000	0.000
194	J	238	ASP	-1	-0.917	-0.957	42.573	-6.873	-6.873	0.000	0.000	0.000	0.000
195	J	239	LYS	1	0.937	0.966	43.553	6.455	6.455	0.000	0.000	0.000	0.000
196	J	240	ILE	0	-0.001	0.001	41.073	0.001	0.001	0.000	0.000	0.000	0.000
197	J	241	THR	0	-0.040	-0.034	44.534	0.070	0.070	0.000	0.000	0.000	0.000
198	J	242	PHE	0	0.017	0.015	41.809	-0.079	-0.079	0.000	0.000	0.000	0.000
199	J	243	GLU	-1	-0.907	-0.970	47.663	-5.943	-5.943	0.000	0.000	0.000	0.000
200	J	244	ALA	0	-0.029	-0.014	49.358	-0.099	-0.099	0.000	0.000	0.000	0.000
201	J	245	THR	0	-0.005	-0.003	51.356	0.074	0.074	0.000	0.000	0.000	0.000
202	J	246	GLY	0	0.056	0.013	51.921	0.092	0.092	0.000	0.000	0.000	0.000
203	J	247	ASN	0	-0.061	-0.040	47.482	0.037	0.037	0.000	0.000	0.000	0.000
204	J	248	LEU	0	0.017	0.033	44.465	-0.176	-0.176	0.000	0.000	0.000	0.000
205	J	249	VAL	0	-0.020	-0.005	41.447	0.090	0.090	0.000	0.000	0.000	0.000
206	J	250	VAL	0	-0.020	-0.008	43.091	-0.100	-0.100	0.000	0.000	0.000	0.000
207	J	251	PRO	0	0.081	0.052	40.173	-0.129	-0.129	0.000	0.000	0.000	0.000
208	J	252	ARG	1	0.923	0.968	40.166	7.905	7.905	0.000	0.000	0.000	0.000
209	J	253	TYR	0	-0.033	-0.036	37.049	0.122	0.122	0.000	0.000	0.000	0.000
210	J	254	ALA	0	-0.014	0.009	36.687	-0.082	-0.082	0.000	0.000	0.000	0.000
211	J	255	PHE	0	-0.014	-0.017	30.936	-0.114	-0.114	0.000	0.000	0.000	0.000
212	J	256	ALA	0	-0.010	0.005	34.324	0.136	0.136	0.000	0.000	0.000	0.000
213	J	257	MET	0	-0.041	-0.022	27.790	-0.181	-0.181	0.000	0.000	0.000	0.000
214	J	258	GLU	-1	-0.810	-0.886	29.688	-9.308	-9.308	0.000	0.000	0.000	0.000
215	J	259	ARG	1	0.976	1.013	26.948	9.542	9.542	0.000	0.000	0.000	0.000
216	J	260	ASN	0	-0.021	-0.023	21.591	-0.014	-0.014	0.000	0.000	0.000	0.000
217	J	261	ALA	0	0.029	0.013	22.937	-0.154	-0.154	0.000	0.000	0.000	0.000
218	J	262	GLY	0	0.016	0.005	18.992	0.058	0.058	0.000	0.000	0.000	0.000
219	J	263	SER	0	-0.009	0.049	18.087	-0.852	-0.852	0.000	0.000	0.000	0.000
220	J	264	GLY	0	0.024	0.016	15.242	-0.807	-0.807	0.000	0.000	0.000	0.000
221	J	380	ASN	0	-0.001	-0.013	43.319	-0.121	-0.121	0.000	0.000	0.000	0.000
222	J	381	LYS	1	0.904	0.953	39.882	7.622	7.622	0.000	0.000	0.000	0.000
223	J	382	VAL	0	0.044	0.007	37.903	-0.128	-0.128	0.000	0.000	0.000	0.000
224	J	383	ASN	0	0.076	0.027	37.133	-0.123	-0.123	0.000	0.000	0.000	0.000
225	J	384	SER	0	0.020	0.001	36.636	-0.242	-0.242	0.000	0.000	0.000	0.000
226	J	385	VAL	0	-0.033	-0.025	34.309	-0.146	-0.146	0.000	0.000	0.000	0.000
227	J	386	ILE	0	-0.042	0.026	33.434	-0.154	-0.154	0.000	0.000	0.000	0.000
228	J	387	GLU	-1	-0.940	-0.968	30.206	-10.584	-10.584	0.000	0.000	0.000	0.000
229	J	388	LYS	1	0.850	0.914	31.894	8.942	8.942	0.000	0.000	0.000	0.000
230	J	389	MET	0	0.000	0.007	27.335	-0.300	-0.300	0.000	0.000	0.000	0.000
231	J	390	ASN	0	0.012	0.003	25.728	0.041	0.041	0.000	0.000	0.000	0.000
232	J	391	THR	0	-0.001	-0.012	24.052	0.174	0.174	0.000	0.000	0.000	0.000
233	J	392	GLN	0	0.004	0.021	21.294	-0.601	-0.601	0.000	0.000	0.000	0.000
234	J	418	PHE	0	0.011	-0.017	18.632	-0.038	-0.038	0.000	0.000	0.000	0.000
235	J	419	LEU	0	-0.003	0.010	16.299	0.421	0.421	0.000	0.000	0.000	0.000
236	J	420	ASP	-1	-0.838	-0.921	15.217	-15.161	-15.161	0.000	0.000	0.000	0.000
237	J	421	ILE	0	0.059	0.015	17.227	0.381	0.381	0.000	0.000	0.000	0.000
238	J	422	TRP	0	-0.036	-0.017	20.205	0.523	0.523	0.000	0.000	0.000	0.000
239	J	423	THR	0	-0.035	-0.023	18.690	0.302	0.302	0.000	0.000	0.000	0.000
240	J	424	TYR	0	-0.068	-0.027	14.640	-0.223	-0.223	0.000	0.000	0.000	0.000
241	J	425	ASN	0	-0.021	-0.006	21.339	0.607	0.607	0.000	0.000	0.000	0.000
242	J	426	ALA	0	0.082	0.045	24.722	0.354	0.354	0.000	0.000	0.000	0.000
243	J	427	GLU	-1	-0.931	-0.965	22.938	-11.707	-11.707	0.000	0.000	0.000	0.000
244	J	428	LEU	0	0.015	-0.018	26.513	0.405	0.405	0.000	0.000	0.000	0.000
245	J	429	LEU	0	-0.075	-0.009	29.042	0.448	0.448	0.000	0.000	0.000	0.000
246	J	430	VAL	0	0.010	-0.017	29.571	0.376	0.376	0.000	0.000	0.000	0.000
247	J	431	LEU	0	0.011	-0.006	30.004	0.173	0.173	0.000	0.000	0.000	0.000
248	J	432	LEU	0	0.019	0.010	32.545	0.234	0.234	0.000	0.000	0.000	0.000
249	J	433	GLU	-1	-0.800	-0.880	34.768	-7.622	-7.622	0.000	0.000	0.000	0.000
250	J	434	ASN	0	-0.019	0.007	33.059	0.229	0.229	0.000	0.000	0.000	0.000
251	J	435	GLU	-1	-0.905	-0.919	35.961	-7.719	-7.719	0.000	0.000	0.000	0.000
252	J	436	ARG	1	0.735	0.865	37.055	8.112	8.112	0.000	0.000	0.000	0.000
253	J	437	THR	0	-0.104	-0.069	37.945	0.141	0.141	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:43:LYS)