FMO DATABASE

FMODB ID: P2KJR

Calculation Name: 4KEL-A-Xray13

Preferred Name: Kallikrein 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KEL

Chain ID: A

ChEMBL ID: CHEMBL4446

UniProt ID: Q9Y5K2

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2604226.876904
FMO2-HF: Nuclear repulsion	2517106.16277
FMO2-HF: Total energy	-87120.714134
FMO2-MP2: Total energy	-87363.87734

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(A:17:ILE)

Summations of interaction energy for fragment #1(A:17:ILE)

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.
-345.813	-326.387	31.9	-20.692	-30.63	-0.218

Interaction energy analysis for fragmet #1(A:17:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.871

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	A	19	ASN	0	-0.039	-0.046	3.630	4.323	5.975	0.020	-0.580	-1.093	0.001
4	A	20	GLY	0	0.015	0.009	2.548	2.991	3.870	0.709	-0.566	-1.022	-0.002
5	A	21	GLU	-1	-0.975	-0.973	3.289	-27.801	-28.099	0.015	0.452	-0.168	0.000
6	A	22	ASP	-1	-0.867	-0.932	5.345	-33.118	-33.118	0.000	0.000	0.000	0.000
7	A	153	CYS	0	-0.062	-0.036	2.807	-3.432	-1.049	0.486	-1.180	-1.689	-0.015
8	A	24	SER	0	-0.010	-0.008	8.179	1.741	1.741	0.000	0.000	0.000	0.000
9	A	25	PRO	0	0.058	0.024	11.448	-0.657	-0.657	0.000	0.000	0.000	0.000
10	A	26	HIS	0	0.019	0.013	12.420	0.773	0.773	0.000	0.000	0.000	0.000
11	A	27	SER	0	-0.084	-0.040	10.961	0.453	0.453	0.000	0.000	0.000	0.000
12	A	28	GLN	0	-0.018	-0.026	7.769	0.174	0.174	0.000	0.000	0.000	0.000
13	A	29	PRO	0	0.010	0.008	11.112	-0.744	-0.744	0.000	0.000	0.000	0.000
14	A	30	TRP	0	0.066	0.043	9.525	1.363	1.363	0.000	0.000	0.000	0.000
15	A	31	GLN	0	-0.026	0.001	5.620	0.201	0.201	0.000	0.000	0.000	0.000
16	A	32	ALA	0	0.008	0.006	10.431	1.207	1.207	0.000	0.000	0.000	0.000
17	A	33	ALA	0	0.006	0.007	10.423	-2.136	-2.136	0.000	0.000	0.000	0.000
18	A	34	LEU	0	-0.044	-0.020	11.686	2.194	2.194	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.019	0.001	13.175	-1.441	-1.441	0.000	0.000	0.000	0.000
20	A	36	MET	0	-0.005	-0.015	15.443	1.268	1.268	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.926	-0.961	18.023	-14.292	-14.292	0.000	0.000	0.000	0.000
22	A	38	ASN	0	-0.102	-0.055	17.682	0.006	0.006	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.870	-0.918	12.920	-24.233	-24.233	0.000	0.000	0.000	0.000
24	A	40	LEU	0	-0.043	-0.012	8.149	0.313	0.313	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.029	-0.027	11.418	-0.524	-0.524	0.000	0.000	0.000	0.000
26	A	58	CYS	0	-0.087	-0.035	9.438	-1.635	-1.635	0.000	0.000	0.000	0.000
27	A	43	SER	0	0.057	0.030	7.083	0.033	0.033	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.027	0.015	9.196	1.517	1.517	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.051	-0.018	9.648	-1.205	-1.205	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.012	0.005	12.122	1.095	1.095	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.004	-0.012	15.521	0.006	0.006	0.000	0.000	0.000	0.000
32	A	48	HIS	1	0.796	0.873	17.658	13.392	13.392	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.084	0.043	20.374	-0.377	-0.377	0.000	0.000	0.000	0.000
34	A	50	GLN	0	-0.031	-0.008	22.320	0.089	0.089	0.000	0.000	0.000	0.000
35	A	51	TRP	0	0.031	0.011	20.373	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.058	0.031	14.281	-0.390	-0.390	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.034	-0.011	14.230	0.541	0.541	0.000	0.000	0.000	0.000
38	A	54	SER	0	0.040	0.001	11.883	-1.232	-1.232	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.047	0.023	11.768	1.075	1.075	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.034	-0.019	13.583	0.472	0.472	0.000	0.000	0.000	0.000
41	A	57	HIS	0	-0.110	-0.049	11.960	-0.724	-0.724	0.000	0.000	0.000	0.000
42	A	59	PHE	0	-0.037	-0.033	15.367	0.498	0.498	0.000	0.000	0.000	0.000
43	A	60	GLN	0	-0.003	0.004	17.051	0.748	0.748	0.000	0.000	0.000	0.000
44	A	61	ASN	0	-0.080	-0.049	20.983	0.332	0.332	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.007	0.000	22.623	0.611	0.611	0.000	0.000	0.000	0.000
46	A	63	TYR	0	-0.015	-0.021	17.397	-0.906	-0.906	0.000	0.000	0.000	0.000
47	A	64	THR	0	0.044	0.026	18.641	0.617	0.617	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.051	-0.042	15.219	-1.221	-1.221	0.000	0.000	0.000	0.000
49	A	66	GLY	0	0.021	0.019	15.067	0.977	0.977	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.014	-0.021	14.192	-1.360	-1.360	0.000	0.000	0.000	0.000
51	A	68	GLY	0	0.052	0.017	14.957	0.732	0.732	0.000	0.000	0.000	0.000
52	A	69	LEU	0	-0.018	-0.007	12.387	0.463	0.463	0.000	0.000	0.000	0.000
53	A	70	HIS	0	0.011	0.020	9.642	-1.290	-1.290	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.029	-0.033	10.250	-3.194	-3.194	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.018	-0.017	9.300	0.901	0.901	0.000	0.000	0.000	0.000
56	A	73	GLU	-1	-0.938	-0.973	13.003	-18.112	-18.112	0.000	0.000	0.000	0.000
57	A	74	ALA	0	-0.107	-0.036	15.583	1.128	1.128	0.000	0.000	0.000	0.000
58	A	75	ASP	-1	-0.918	-0.950	17.905	-14.271	-14.271	0.000	0.000	0.000	0.000
59	A	76	GLN	0	-0.023	-0.030	19.196	-0.224	-0.224	0.000	0.000	0.000	0.000
60	A	77	GLU	-1	-0.794	-0.904	15.206	-18.392	-18.392	0.000	0.000	0.000	0.000
61	A	78	PRO	0	-0.017	-0.032	19.711	0.252	0.252	0.000	0.000	0.000	0.000
62	A	79	GLY	0	-0.019	-0.006	20.360	-0.400	-0.400	0.000	0.000	0.000	0.000
63	A	80	SER	0	-0.072	-0.010	17.730	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	81	GLN	0	-0.004	-0.019	18.685	1.018	1.018	0.000	0.000	0.000	0.000
65	A	82	MET	0	0.008	0.021	16.914	-1.227	-1.227	0.000	0.000	0.000	0.000
66	A	83	VAL	0	-0.031	-0.015	19.360	0.825	0.825	0.000	0.000	0.000	0.000
67	A	84	GLU	-1	-0.803	-0.878	20.699	-14.262	-14.262	0.000	0.000	0.000	0.000
68	A	85	ALA	0	-0.017	-0.011	20.731	0.161	0.161	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.031	-0.045	22.716	-0.281	-0.281	0.000	0.000	0.000	0.000
70	A	87	LEU	0	-0.046	-0.022	24.274	0.389	0.389	0.000	0.000	0.000	0.000
71	A	88	SER	0	0.015	0.021	20.568	-0.687	-0.687	0.000	0.000	0.000	0.000
72	A	89	VAL	0	-0.015	-0.005	21.967	0.481	0.481	0.000	0.000	0.000	0.000
73	A	90	ARG	1	0.977	0.983	20.112	12.697	12.697	0.000	0.000	0.000	0.000
74	A	91	HIS	0	0.051	0.034	20.827	0.612	0.612	0.000	0.000	0.000	0.000
75	A	92	PRO	0	-0.010	-0.009	22.585	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.892	-0.954	24.626	-10.396	-10.396	0.000	0.000	0.000	0.000
77	A	94	TYR	0	0.023	0.016	18.047	0.073	0.073	0.000	0.000	0.000	0.000
78	A	95	ASN	0	-0.029	-0.013	20.611	0.102	0.102	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.788	0.929	22.465	11.387	11.387	0.000	0.000	0.000	0.000
80	A	97	PRO	0	0.021	-0.007	23.541	0.223	0.223	0.000	0.000	0.000	0.000
81	A	98	LEU	0	0.029	-0.004	21.095	-0.342	-0.342	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.000	-0.007	16.622	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	100	ALA	0	-0.006	0.018	17.593	-0.766	-0.766	0.000	0.000	0.000	0.000
84	A	101	ASN	0	-0.015	-0.040	19.590	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-0.738	-0.847	14.345	-19.503	-19.503	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.038	-0.007	14.969	-1.093	-1.093	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.045	-0.010	15.839	1.496	1.496	0.000	0.000	0.000	0.000
88	A	105	LEU	0	-0.037	0.000	17.210	-0.649	-0.649	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.018	0.008	16.124	0.604	0.604	0.000	0.000	0.000	0.000
90	A	107	LYS	1	0.902	0.964	19.864	10.622	10.622	0.000	0.000	0.000	0.000
91	A	108	LEU	0	-0.007	-0.007	18.920	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	109	ASP	-1	-0.773	-0.870	22.763	-11.311	-11.311	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.947	-0.967	25.059	-9.820	-9.820	0.000	0.000	0.000	0.000
94	A	111	SER	0	-0.082	-0.045	24.434	-0.519	-0.519	0.000	0.000	0.000	0.000
95	A	112	VAL	0	0.009	0.009	20.387	0.206	0.206	0.000	0.000	0.000	0.000
96	A	113	SER	0	-0.031	-0.022	23.721	0.289	0.289	0.000	0.000	0.000	0.000
97	A	114	GLU	-1	-0.855	-0.913	21.318	-13.628	-13.628	0.000	0.000	0.000	0.000
98	A	115	SER	0	-0.002	-0.007	21.417	0.421	0.421	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.900	-0.955	21.262	-12.545	-12.545	0.000	0.000	0.000	0.000
100	A	117	THR	0	-0.056	-0.038	17.064	-0.306	-0.306	0.000	0.000	0.000	0.000
101	A	118	ILE	0	-0.003	0.022	16.389	-1.045	-1.045	0.000	0.000	0.000	0.000
102	A	119	ARG	1	0.896	0.944	16.852	15.737	15.737	0.000	0.000	0.000	0.000
103	A	120	SER	0	-0.023	-0.023	16.398	-1.015	-1.015	0.000	0.000	0.000	0.000
104	A	121	ILE	0	-0.048	-0.018	13.152	0.233	0.233	0.000	0.000	0.000	0.000
105	A	122	SER	0	-0.028	-0.017	16.583	0.399	0.399	0.000	0.000	0.000	0.000
106	A	123	ILE	0	0.002	-0.002	16.353	-0.697	-0.697	0.000	0.000	0.000	0.000
107	A	124	ALA	0	-0.013	-0.003	16.921	0.714	0.714	0.000	0.000	0.000	0.000
108	A	125	SER	0	-0.013	-0.003	18.623	0.025	0.025	0.000	0.000	0.000	0.000
109	A	126	GLN	0	0.003	0.003	20.683	0.582	0.582	0.000	0.000	0.000	0.000
110	A	227	CYS	0	-0.078	-0.022	16.842	0.203	0.203	0.000	0.000	0.000	0.000
111	A	128	PRO	0	0.049	0.026	15.742	0.233	0.233	0.000	0.000	0.000	0.000
112	A	129	THR	0	-0.018	-0.007	17.774	0.636	0.636	0.000	0.000	0.000	0.000
113	A	130	ALA	0	0.008	-0.011	17.769	-0.648	-0.648	0.000	0.000	0.000	0.000
114	A	131	GLY	0	-0.025	-0.008	17.008	0.657	0.657	0.000	0.000	0.000	0.000
115	A	132	ASN	0	-0.050	-0.024	15.268	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	133	SER	0	0.048	0.027	13.241	-1.324	-1.324	0.000	0.000	0.000	0.000
117	A	199	CYS	0	-0.040	-0.034	9.362	0.316	0.316	0.000	0.000	0.000	0.000
118	A	135	LEU	0	0.011	0.008	6.207	-0.283	-0.283	0.000	0.000	0.000	0.000
119	A	136	VAL	0	-0.014	0.006	2.218	1.143	1.465	1.675	-0.393	-1.604	0.003
120	A	137	SER	0	0.003	-0.023	2.847	-4.532	-2.929	0.496	-0.775	-1.323	-0.007
121	A	138	GLY	0	-0.007	-0.016	2.553	1.343	2.534	1.166	-0.560	-1.798	-0.008
122	A	139	TRP	0	0.025	0.007	3.121	-7.293	-6.243	0.275	-0.341	-0.984	-0.005
123	A	140	GLY	0	0.024	0.020	3.201	6.275	6.914	0.055	-0.227	-0.466	-0.001
124	A	141	LEU	0	-0.072	-0.048	2.739	-12.264	-10.177	0.596	-1.429	-1.254	-0.016
125	A	142	LEU	0	0.037	0.024	1.971	-30.854	-30.807	5.902	-3.180	-2.769	-0.041
126	A	143	ALA	0	0.030	0.002	4.386	5.672	5.834	-0.001	-0.015	-0.145	0.000
127	A	144	ASN	0	-0.052	-0.025	6.942	1.761	1.761	0.000	0.000	0.000	0.000
128	A	145	GLY	0	0.007	0.002	7.551	3.434	3.434	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.908	0.959	8.329	26.145	26.145	0.000	0.000	0.000	0.000
130	A	147	MET	0	0.061	0.021	6.300	-6.144	-6.144	0.000	0.000	0.000	0.000
131	A	148	PRO	0	-0.043	0.008	4.047	5.217	5.343	-0.001	-0.010	-0.115	0.000
132	A	149	THR	0	0.058	0.022	7.126	0.192	0.192	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.010	0.014	8.430	1.234	1.234	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.026	0.011	5.212	-5.368	-5.368	0.000	0.000	0.000	0.000
135	A	152	GLN	0	-0.048	-0.034	2.281	-0.107	0.399	2.801	-1.031	-2.276	-0.004
136	A	154	VAL	0	0.055	0.032	2.375	-0.561	0.036	2.902	-0.766	-2.733	-0.003
137	A	155	ASN	0	0.024	0.029	3.902	0.306	0.423	0.003	0.011	-0.131	0.000
138	A	156	VAL	0	0.022	0.007	5.736	-0.368	-0.368	0.000	0.000	0.000	0.000
139	A	157	SER	0	-0.005	-0.009	8.491	1.654	1.654	0.000	0.000	0.000	0.000
140	A	158	VAL	0	0.013	0.011	12.176	-0.586	-0.586	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.021	-0.002	13.937	1.003	1.003	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.003	-0.011	16.578	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.855	-0.938	19.222	-13.023	-13.023	0.000	0.000	0.000	0.000
144	A	162	GLU	-1	-0.908	-0.953	20.785	-11.654	-11.654	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.059	-0.025	17.674	0.039	0.039	0.000	0.000	0.000	0.000
146	A	178	CYS	0	0.014	0.024	12.649	-1.558	-1.558	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.025	-0.010	18.154	-0.235	-0.235	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.979	1.000	21.363	12.939	12.939	0.000	0.000	0.000	0.000
149	A	167	LEU	0	-0.074	-0.039	16.848	0.122	0.122	0.000	0.000	0.000	0.000
150	A	168	TYR	0	-0.029	-0.050	12.523	-0.364	-0.364	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.929	-0.909	18.911	-12.013	-12.013	0.000	0.000	0.000	0.000
152	A	170	PRO	0	-0.023	-0.028	22.120	-0.366	-0.366	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.047	-0.052	20.154	0.435	0.435	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.022	-0.004	17.868	-0.182	-0.182	0.000	0.000	0.000	0.000
155	A	173	HIS	0	0.088	0.051	19.946	0.359	0.359	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.065	0.021	20.021	-0.581	-0.581	0.000	0.000	0.000	0.000
157	A	175	SER	0	-0.043	-0.025	19.387	-0.414	-0.414	0.000	0.000	0.000	0.000
158	A	176	MET	0	-0.031	0.020	15.921	-0.815	-0.815	0.000	0.000	0.000	0.000
159	A	177	PHE	0	-0.019	-0.010	12.310	1.002	1.002	0.000	0.000	0.000	0.000
160	A	179	ALA	0	0.014	0.001	9.576	1.221	1.221	0.000	0.000	0.000	0.000
161	A	180	GLY	0	0.041	0.025	9.132	-2.296	-2.296	0.000	0.000	0.000	0.000
162	A	181	GLY	0	0.022	0.010	9.945	1.916	1.916	0.000	0.000	0.000	0.000
163	A	182	GLY	0	-0.002	0.009	11.028	1.669	1.669	0.000	0.000	0.000	0.000
164	A	183	GLN	0	-0.013	-0.031	12.165	-0.978	-0.978	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.888	-0.954	9.803	-24.620	-24.620	0.000	0.000	0.000	0.000
166	A	185	GLN	0	-0.096	-0.044	9.321	-0.372	-0.372	0.000	0.000	0.000	0.000
167	A	186	LYS	1	0.884	0.965	5.400	24.121	24.121	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.826	-0.914	4.083	-32.275	-32.039	-0.001	-0.040	-0.195	0.000
169	A	188	SER	0	-0.037	0.004	2.264	-15.093	-11.896	2.047	-2.604	-2.640	-0.018
170	A	214	CYS	0	0.049	0.009	3.158	11.700	12.094	0.028	0.286	-0.708	-0.002
171	A	190	ASN	0	0.035	-0.018	4.446	0.127	0.282	-0.001	-0.004	-0.149	0.000
172	A	191	GLY	0	0.066	0.036	5.422	-5.127	-5.127	0.000	0.000	0.000	0.000
173	A	192	ASP	-1	-0.762	-0.875	1.823	-123.481	-121.256	12.730	-7.726	-7.228	-0.100
174	A	193	SER	0	0.004	-0.028	5.025	3.154	3.216	-0.001	-0.006	-0.055	0.000
175	A	194	GLY	0	-0.017	-0.008	8.148	0.458	0.458	0.000	0.000	0.000	0.000
176	A	195	GLY	0	0.018	0.020	5.846	1.978	1.978	0.000	0.000	0.000	0.000
177	A	196	PRO	0	-0.007	0.002	5.820	1.529	1.529	0.000	0.000	0.000	0.000
178	A	197	LEU	0	-0.001	0.003	5.894	-2.916	-2.916	0.000	0.000	0.000	0.000
179	A	198	ILE	0	0.000	0.002	8.104	2.545	2.545	0.000	0.000	0.000	0.000
180	A	200	ASN	0	-0.029	-0.029	12.965	0.706	0.706	0.000	0.000	0.000	0.000
181	A	201	GLY	0	0.010	0.004	14.128	0.805	0.805	0.000	0.000	0.000	0.000
182	A	202	TYR	0	-0.001	0.016	15.176	0.570	0.570	0.000	0.000	0.000	0.000
183	A	203	LEU	0	0.021	0.016	11.072	-0.982	-0.982	0.000	0.000	0.000	0.000
184	A	204	GLN	0	-0.045	-0.031	12.314	1.184	1.184	0.000	0.000	0.000	0.000
185	A	205	GLY	0	0.004	-0.025	11.381	0.944	0.944	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.026	0.008	9.157	-0.513	-0.513	0.000	0.000	0.000	0.000
187	A	207	VAL	0	-0.003	0.011	4.284	1.274	1.368	-0.001	-0.008	-0.085	0.000
188	A	208	SER	0	-0.055	-0.027	7.675	1.333	1.333	0.000	0.000	0.000	0.000
189	A	209	PHE	0	0.039	-0.003	10.763	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.069	0.024	10.580	-0.751	-0.751	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.859	0.944	11.600	18.502	18.502	0.000	0.000	0.000	0.000
192	A	212	ALA	0	0.009	0.038	11.336	-2.150	-2.150	0.000	0.000	0.000	0.000
193	A	213	PRO	0	-0.051	-0.043	10.668	1.847	1.847	0.000	0.000	0.000	0.000
194	A	215	GLY	0	0.018	0.013	7.915	0.240	0.240	0.000	0.000	0.000	0.000
195	A	216	GLN	0	-0.065	-0.028	8.403	3.877	3.877	0.000	0.000	0.000	0.000
196	A	217	VAL	0	0.019	0.001	12.156	-0.111	-0.111	0.000	0.000	0.000	0.000
197	A	218	GLY	0	-0.030	-0.009	14.148	0.917	0.917	0.000	0.000	0.000	0.000
198	A	219	VAL	0	-0.071	-0.039	12.644	1.237	1.237	0.000	0.000	0.000	0.000
199	A	220	PRO	0	-0.022	0.006	11.100	-1.588	-1.588	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.087	0.065	8.438	0.225	0.225	0.000	0.000	0.000	0.000
201	A	222	VAL	0	-0.013	-0.028	9.516	1.963	1.963	0.000	0.000	0.000	0.000
202	A	223	TYR	0	0.021	0.004	6.020	-2.827	-2.827	0.000	0.000	0.000	0.000
203	A	224	THR	0	0.000	-0.022	11.287	1.363	1.363	0.000	0.000	0.000	0.000
204	A	225	ASN	0	-0.008	-0.026	13.704	-0.550	-0.550	0.000	0.000	0.000	0.000
205	A	226	LEU	0	0.066	0.023	13.168	1.130	1.130	0.000	0.000	0.000	0.000
206	A	228	LYS	1	0.899	0.954	19.709	13.119	13.119	0.000	0.000	0.000	0.000
207	A	229	PHE	0	-0.038	-0.026	18.489	0.465	0.465	0.000	0.000	0.000	0.000
208	A	230	THR	0	0.054	0.033	20.551	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	231	GLU	-1	-0.873	-0.936	22.385	-10.779	-10.779	0.000	0.000	0.000	0.000
210	A	232	TRP	0	-0.053	-0.028	20.365	0.281	0.281	0.000	0.000	0.000	0.000
211	A	233	ILE	0	0.019	0.001	18.467	0.106	0.106	0.000	0.000	0.000	0.000
212	A	234	GLU	-1	-0.801	-0.893	22.655	-11.964	-11.964	0.000	0.000	0.000	0.000
213	A	235	LYS	1	0.903	0.963	25.306	10.648	10.648	0.000	0.000	0.000	0.000
214	A	236	THR	0	-0.064	-0.047	24.369	0.351	0.351	0.000	0.000	0.000	0.000
215	A	237	VAL	0	-0.045	-0.019	23.056	0.100	0.100	0.000	0.000	0.000	0.000
216	A	238	GLN	0	-0.098	-0.054	25.914	0.391	0.391	0.000	0.000	0.000	0.000
217	A	239	ALA	-1	-0.975	-0.953	29.208	-9.078	-9.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ILE)