FMO DATABASE

FMODB ID: NNKVQ

Calculation Name: 4J2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J2P

Chain ID: A

ChEMBL ID:

UniProt ID: P09142

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2974383.561088
FMO2-HF: Nuclear repulsion	2881858.939765
FMO2-HF: Total energy	-92524.621323
FMO2-MP2: Total energy	-92793.431482

3D Structure Molmil

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:1:MET)

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

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.
-8.209	-3.243	8.755	-4.63	-9.091	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.023

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	3	LYS	1	0.904	0.961	3.133	-1.779	1.640	0.089	-1.908	-1.599	0.000
4	A	4	TRP	0	0.017	0.024	5.373	-0.079	0.064	-0.001	-0.008	-0.134	0.000
5	A	5	ASN	0	-0.070	-0.051	7.267	0.194	0.194	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.060	0.016	8.098	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.067	0.048	13.650	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.026	-0.003	17.428	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.048	-0.028	20.760	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.061	0.037	23.831	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.001	27.404	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.059	-0.021	29.881	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.005	-0.022	32.721	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.011	0.006	35.420	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	HIS	1	0.858	0.935	37.607	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.091	0.046	32.921	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	0.018	35.389	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.038	-0.032	36.198	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.039	0.001	33.708	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.868	-0.944	39.035	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.001	-0.007	38.392	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.017	-0.005	37.816	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.052	0.036	36.645	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.034	0.016	33.398	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.021	0.003	33.261	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.024	-0.023	33.620	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.013	-0.003	31.171	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.040	0.014	29.067	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.001	-0.017	28.887	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.771	-0.846	28.757	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.056	-0.061	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.040	-0.027	24.977	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.708	0.794	26.142	0.148	0.148	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.003	-0.010	22.485	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.084	-0.036	21.030	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.970	-0.971	22.378	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.906	-0.934	25.158	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.840	-0.895	23.791	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.147	-0.098	18.775	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.015	-0.009	16.510	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.125	-0.068	12.758	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.043	-0.033	14.365	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.780	-0.862	14.691	-0.779	-0.779	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.040	-0.016	17.064	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.029	0.012	19.856	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.025	-0.008	22.794	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.035	0.005	24.749	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.002	0.019	26.812	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.853	-0.949	28.274	-0.194	-0.194	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.012	-0.006	28.280	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.055	-0.024	32.140	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.007	0.004	34.644	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.809	-0.894	34.183	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.864	0.931	32.091	0.169	0.169	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.041	-0.018	36.696	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.103	-0.069	39.720	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.026	-0.009	39.189	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.868	-0.938	33.677	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.866	-0.905	36.076	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.014	-0.024	38.830	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.785	0.889	33.307	0.186	0.186	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.020	-0.009	33.554	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.022	0.003	29.965	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.027	0.030	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.038	-0.034	27.311	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.043	0.014	24.306	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.045	-0.015	24.335	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.028	0.021	19.197	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.061	0.025	21.405	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.903	0.940	22.355	0.483	0.483	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.001	0.015	17.819	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.003	-0.001	21.934	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.026	-0.020	17.398	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	-0.015	22.695	0.036	0.036	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.006	23.859	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.012	-0.014	23.410	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.031	-0.014	25.560	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.027	-0.015	29.212	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.077	0.017	27.594	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.816	-0.892	28.200	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.049	0.000	27.589	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.015	0.015	23.669	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.001	-0.001	24.816	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.855	0.897	26.950	0.175	0.175	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.010	0.016	23.736	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.007	0.003	22.538	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.849	0.931	23.563	0.177	0.177	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.003	-0.008	25.368	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.045	0.030	21.082	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.043	0.001	19.970	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.018	0.026	17.525	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.011	0.002	18.752	0.054	0.054	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.006	0.012	19.373	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.024	-0.002	17.167	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.846	0.905	21.658	0.195	0.195	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.098	0.038	23.174	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.768	-0.853	24.122	-0.191	-0.191	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.812	-0.890	25.018	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.051	0.037	24.916	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.077	0.013	17.180	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.002	0.003	21.479	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.880	0.948	23.740	0.188	0.188	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.787	0.883	19.985	0.271	0.271	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.036	0.024	18.463	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.929	-0.961	20.589	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.056	-0.025	23.197	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.012	0.014	15.311	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.046	-0.037	19.002	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.006	0.004	20.962	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.022	-0.031	18.065	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.005	-0.014	15.255	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.007	0.008	19.743	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.049	-0.025	22.981	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.038	0.017	20.418	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.021	0.016	20.971	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.921	0.963	22.478	0.146	0.146	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.069	-0.038	25.471	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.066	-0.026	23.934	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.024	0.008	21.219	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.826	-0.919	16.206	-0.511	-0.511	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.001	-0.009	16.168	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.027	-0.012	12.315	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.000	-0.012	11.147	-0.147	-0.147	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.033	0.005	12.197	-0.125	-0.125	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.807	0.886	8.494	1.709	1.709	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.036	0.031	13.154	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.776	0.855	14.838	0.683	0.683	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	0.002	15.229	0.067	0.067	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.038	-0.008	17.698	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.006	-0.006	16.842	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.021	0.003	20.757	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.045	-0.024	18.781	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	-0.052	21.813	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.026	-0.011	20.019	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.060	0.017	23.388	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.893	-0.951	25.297	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.056	-0.015	26.537	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.004	-0.014	25.025	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.030	0.000	26.953	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.018	0.011	30.281	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.022	0.031	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.847	0.923	24.570	0.117	0.117	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.021	0.030	28.819	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.800	-0.889	29.728	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.018	-0.010	25.707	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.019	-0.038	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.005	0.007	32.538	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.017	-0.017	30.062	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.013	-0.017	28.787	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.863	-0.906	33.211	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.825	-0.905	36.967	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.003	-0.014	31.214	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.032	-0.006	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.016	0.002	36.153	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.077	-0.023	37.531	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.090	-0.074	34.836	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.059	-0.010	37.786	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.045	0.027	34.650	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.845	-0.915	35.428	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.036	-0.028	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.065	-0.043	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.027	0.019	31.345	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.855	-0.937	30.482	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.882	-0.926	26.597	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.011	0.008	26.770	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.004	-0.005	25.775	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.061	-0.030	24.955	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.004	-0.003	22.390	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.025	-0.029	21.398	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.014	0.019	18.693	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.036	0.029	20.610	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.026	-0.007	22.893	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.067	0.070	21.223	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.102	0.029	15.793	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.783	-0.874	15.271	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.016	-0.018	16.139	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.056	-0.011	17.817	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.033	-0.021	12.537	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.062	-0.023	12.793	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.026	0.008	13.980	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.021	-0.014	12.356	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.005	0.000	9.827	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.854	-0.925	11.286	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.058	-0.020	13.984	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.007	-0.007	10.479	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.011	0.012	10.076	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.004	-0.004	11.875	0.069	0.069	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.061	-0.031	14.613	0.035	0.035	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.018	-0.015	11.710	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.012	-0.009	7.426	-0.173	-0.173	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.803	0.906	8.784	0.487	0.487	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.025	-0.001	11.041	0.039	0.039	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.745	-0.821	10.186	-1.782	-1.782	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.001	-0.017	9.831	0.142	0.142	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.036	-0.014	14.876	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.023	0.006	14.030	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.040	-0.002	19.693	0.019	0.019	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.099	0.019	18.468	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.755	-0.860	24.372	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.032	-0.001	26.508	0.016	0.016	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.048	0.010	24.678	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.832	0.902	28.577	0.106	0.106	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.840	-0.887	30.238	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.043	-0.005	29.105	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.766	-0.864	28.230	-0.126	-0.126	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.066	-0.038	26.598	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.788	0.887	24.691	0.173	0.173	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.865	0.924	23.409	0.106	0.106	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.031	-0.028	22.922	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.042	-0.017	18.765	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.011	0.009	18.815	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.054	0.028	18.249	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.043	-0.029	17.913	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.001	-0.007	11.773	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.756	-0.870	13.330	-0.429	-0.429	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.980	0.993	13.383	0.099	0.099	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.804	0.890	10.764	0.230	0.230	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.010	0.011	8.971	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.007	0.004	8.774	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.068	-0.054	10.154	0.136	0.136	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.069	0.043	2.567	-1.972	-1.165	1.327	-0.495	-1.639	-0.007
222	A	222	ARG	1	0.853	0.918	5.261	1.338	1.338	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.978	0.995	6.955	0.249	0.249	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.912	-0.948	6.452	1.207	1.207	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.790	0.882	2.843	-2.911	-2.795	4.266	-1.511	-2.872	-0.001
226	A	226	ASN	0	-0.015	0.000	4.858	-0.249	-0.013	0.002	-0.082	-0.157	0.000
227	A	227	LEU	0	-0.019	0.002	2.236	-2.160	-1.915	3.072	-0.626	-2.690	-0.003
228	A	228	ASN	0	-0.044	-0.027	6.078	-0.100	-0.100	0.000	0.000	0.000	0.000

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