FMO DATABASE

FMODB ID: L7NL9

Calculation Name: 1KNX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KNX

Chain ID: A

ChEMBL ID:

UniProt ID: P75548

Base Structure: X-ray

Registration Date: 2023-09-27

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4075812.633749
FMO2-HF: Nuclear repulsion	3955379.395285
FMO2-HF: Total energy	-120433.238465
FMO2-MP2: Total energy	-120790.549344

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: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.
-11.35	-3.437	4.546	-4.039	-8.421	-0.009

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 : 0.017 / q_NPA : 0.007

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	0.835	0.919	2.090	-5.293	-1.362	1.361	-2.113	-3.179	0.013
4	A	4	LEU	0	0.105	0.060	3.434	-0.578	0.014	0.016	-0.088	-0.520	0.000
5	A	5	LEU	0	-0.049	-0.049	5.004	0.372	0.446	-0.001	-0.003	-0.070	0.000
6	A	6	VAL	0	0.032	0.012	8.686	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.950	0.957	11.206	0.445	0.445	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.818	-0.897	7.626	-1.654	-1.654	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.003	0.000	9.410	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.045	-0.016	11.910	0.082	0.082	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.971	-0.981	13.959	-0.453	-0.453	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.048	-0.004	11.776	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.016	-0.033	12.651	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.073	0.027	17.128	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.947	-0.955	19.623	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.108	-0.060	19.871	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.032	0.009	17.120	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.001	-0.029	20.468	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.026	-0.002	19.299	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.009	-0.017	21.107	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.818	-0.902	22.994	-0.153	-0.153	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.052	0.023	21.221	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.033	-0.031	19.878	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.009	20.016	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.017	0.005	16.109	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.059	0.033	14.758	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.059	-0.023	13.112	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.023	0.019	11.657	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.020	-0.020	6.083	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.043	0.036	5.342	0.202	0.202	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.900	0.935	4.050	-0.313	-0.191	0.000	-0.031	-0.091	0.000
32	A	32	VAL	0	-0.032	-0.013	5.515	0.260	0.260	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.011	0.005	5.474	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.084	0.041	7.105	0.153	0.153	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.060	-0.024	10.721	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.952	0.976	12.425	0.175	0.175	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.893	0.958	14.972	0.153	0.153	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.045	0.001	17.564	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.036	0.012	19.926	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.002	-0.001	21.187	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.849	-0.938	18.211	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.065	-0.018	22.019	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.040	-0.019	24.669	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.017	0.015	25.657	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.058	-0.019	25.481	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.042	-0.017	19.381	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.038	0.010	22.150	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.026	-0.022	16.975	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.027	0.011	14.848	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.027	0.015	12.996	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.019	-0.002	9.848	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.025	-0.020	8.342	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.018	0.000	9.656	0.050	0.050	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.007	0.025	11.949	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.007	-0.018	15.411	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.001	18.333	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	-0.030	22.091	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LYS	1	1.029	0.998	24.155	0.104	0.104	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.889	0.943	25.660	0.102	0.102	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.822	-0.912	23.331	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.032	0.034	26.773	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.022	0.005	28.918	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.056	-0.021	28.821	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.029	0.002	27.327	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.027	-0.001	31.778	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.068	-0.036	34.325	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.866	0.961	33.273	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.037	0.018	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.084	0.025	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.000	-0.002	35.192	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.840	-0.921	34.011	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.035	0.010	31.223	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.021	-0.018	29.774	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.057	-0.028	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.003	0.011	26.540	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.038	-0.030	25.101	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.066	0.048	24.641	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.036	-0.019	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.002	0.007	18.860	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.002	-0.012	20.003	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LYS	1	1.003	1.025	20.440	0.053	0.053	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.135	-0.050	17.820	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.010	-0.001	16.261	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.031	-0.005	14.135	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.020	0.012	10.159	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.025	-0.006	12.581	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.007	-0.004	14.560	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.008	0.012	16.321	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.004	18.230	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.044	0.002	21.949	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	1.020	1.023	23.747	0.149	0.149	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.120	-0.052	26.929	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.005	-0.012	25.848	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.029	-0.002	27.702	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.857	-0.915	29.444	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.013	26.850	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.024	0.000	28.613	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.045	0.010	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	-0.019	23.101	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.009	-0.018	25.544	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.001	0.032	27.456	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.031	-0.021	26.329	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.038	0.015	22.326	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.025	0.013	24.939	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.074	-0.041	26.319	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.121	-0.056	21.555	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.015	0.002	21.379	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.006	-0.007	16.793	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.038	-0.001	15.384	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.026	0.006	17.720	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.008	-0.010	16.075	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.929	0.969	20.188	0.176	0.176	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.075	0.032	20.056	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.950	-0.985	22.333	-0.163	-0.163	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.019	0.019	20.134	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.021	-0.018	23.755	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.009	-0.024	21.687	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.009	-0.007	21.375	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.926	-0.950	21.963	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.047	0.024	17.340	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.013	0.004	16.703	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.015	0.005	16.779	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.001	-0.008	16.545	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.019	0.004	12.831	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.839	-0.909	11.855	-0.434	-0.434	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.020	-0.023	11.297	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.044	0.026	8.881	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.014	-0.001	6.853	-0.235	-0.235	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.037	-0.055	6.275	-0.328	-0.328	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.847	-0.905	7.739	-0.364	-0.364	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.048	-0.019	2.987	-0.388	0.151	0.044	-0.107	-0.476	0.000
132	A	132	PHE	0	-0.065	-0.045	2.992	-3.869	-0.810	3.138	-2.311	-3.886	-0.022
133	A	133	ALA	0	-0.007	0.017	4.188	0.546	0.142	-0.012	0.614	-0.199	0.000
134	A	134	THR	0	-0.040	-0.029	5.388	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.042	-0.023	5.614	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.011	-0.003	7.918	0.081	0.081	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.018	0.010	7.198	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.056	-0.019	11.978	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.005	0.009	15.787	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.057	-0.037	18.646	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.021	-0.004	19.743	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.021	0.012	15.828	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.021	-0.002	20.316	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.826	-0.908	21.882	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.024	0.008	24.060	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.008	0.002	27.772	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.005	-0.016	26.434	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.004	25.286	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.045	0.035	21.468	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.018	-0.026	22.441	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.008	-0.001	19.058	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.001	-0.009	22.126	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.028	-0.003	22.268	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.085	0.037	24.533	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.928	0.971	25.422	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.026	0.007	24.758	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.056	0.036	26.292	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.076	-0.043	28.601	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.060	0.027	29.965	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.820	0.919	23.542	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.065	-0.005	24.191	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.842	-0.934	26.542	0.046	0.046	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.075	-0.025	29.121	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.048	0.007	25.613	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.037	0.027	27.460	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.905	-0.949	29.498	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.092	-0.048	28.344	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.035	0.022	25.831	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.072	-0.031	29.489	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.817	0.924	32.472	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.032	-0.020	31.096	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.021	27.827	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.012	0.000	23.348	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.003	-0.004	20.870	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.053	-0.019	16.471	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.028	-0.011	17.152	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.843	-0.904	18.193	0.079	0.079	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.892	-0.939	18.431	0.201	0.201	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.029	0.028	13.977	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.022	-0.015	13.744	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.821	-0.915	8.040	0.144	0.144	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.027	-0.017	11.828	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.002	-0.029	9.107	0.025	0.025	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.940	0.989	11.181	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.009	0.011	10.479	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.012	0.003	13.806	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.034	-0.036	16.499	0.015	0.015	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.911	0.981	17.763	0.100	0.100	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.011	0.004	14.495	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.005	-0.003	13.152	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.012	0.002	13.656	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.895	0.920	5.468	0.773	0.773	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	0.014	13.295	0.045	0.045	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.018	0.014	9.983	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.944	-0.982	8.136	0.483	0.483	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.031	-0.024	10.338	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.035	0.031	12.851	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.921	0.973	12.558	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.881	0.943	15.605	0.049	0.049	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.057	-0.034	17.770	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.004	0.010	20.160	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.932	-0.958	22.669	0.116	0.116	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.007	0.018	24.893	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ARG	1	1.009	0.995	28.570	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.044	-0.022	30.792	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.032	-0.020	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.001	0.006	28.090	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.002	0.008	22.358	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.004	-0.004	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.010	0.003	22.733	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.092	0.030	23.419	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.904	-0.947	20.762	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.856	0.924	24.644	0.012	0.012	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.033	-0.013	27.167	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.005	-0.015	28.173	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.010	0.022	28.209	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.026	0.004	22.505	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.053	0.026	24.556	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.007	0.011	25.907	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.037	-0.009	21.099	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.866	0.934	19.340	0.123	0.123	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.000	-0.013	14.595	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.934	0.983	13.302	0.304	0.304	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.029	-0.023	15.717	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.843	-0.922	16.877	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.030	-0.015	16.821	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.018	-0.019	19.986	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.042	-0.011	23.340	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.010	0.019	21.860	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.001	-0.008	25.197	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.001	0.007	27.157	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	-0.028	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.050	-0.013	30.438	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.045	-0.041	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.055	0.018	34.504	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.911	-0.963	37.795	0.041	0.041	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.952	0.991	34.278	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.040	-0.013	35.497	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.017	-0.006	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.005	0.008	33.042	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.003	-0.001	36.237	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.068	-0.019	39.832	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.048	0.006	36.341	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.905	-0.944	37.579	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.917	0.946	41.144	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.016	0.006	42.655	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.091	0.040	39.429	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.021	-0.021	39.343	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.972	-0.976	37.993	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.007	0.002	32.944	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.941	0.971	31.938	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.958	0.976	27.926	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.019	-0.009	24.427	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.954	0.998	21.793	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.037	0.011	17.790	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.032	0.017	12.441	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.061	-0.031	16.806	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.035	-0.018	17.746	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.880	-0.943	20.556	0.035	0.035	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.024	0.003	20.413	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.002	-0.007	24.584	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.031	-0.020	26.834	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.022	-0.056	28.967	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.813	-0.917	30.110	0.051	0.051	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.044	-0.006	32.485	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.017	0.015	33.926	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.014	0.012	31.793	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.007	-0.016	36.135	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.058	0.019	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.009	0.011	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.850	0.939	37.359	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.946	0.977	37.874	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.021	-0.004	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.064	0.023	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.837	-0.932	33.439	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.044	-0.023	35.019	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.006	0.000	28.896	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.807	-0.908	31.637	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.022	-0.013	33.184	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.028	0.021	31.687	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.035	0.026	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.002	0.009	31.577	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.776	-0.837	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.031	-0.015	27.566	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.891	0.936	30.260	0.038	0.038	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.019	-0.002	33.293	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.865	0.929	34.922	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.067	-0.031	29.009	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.100	-0.041	34.251	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.014	0.005	36.907	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.071	-0.032	39.252	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.015	-0.004	39.474	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.096	0.029	41.386	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.031	0.003	42.533	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.007	-0.018	42.356	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.834	-0.905	45.543	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.007	0.003	47.144	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.019	-0.015	46.909	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.845	-0.934	49.477	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	ASN	0	0.007	0.018	51.577	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.007	-0.005	53.035	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.860	0.935	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.026	0.015	55.753	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.010	0.007	56.945	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.089	-0.039	57.393	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.832	0.929	60.237	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.997	0.989	62.678	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.905	0.951	63.197	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	LYN	0	0.063	0.053	65.011	0.000	0.000	0.000	0.000	0.000	0.000

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