FMO DATABASE

FMODB ID: M9NMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4080602.301392
FMO2-HF: Nuclear repulsion	3960165.380755
FMO2-HF: Total energy	-120436.920636
FMO2-MP2: Total energy	-120793.876776

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.
-32.242	-34.016	25.133	-9.062	-14.298	0.036

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 : 0.030 / q_NPA : 0.036

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	0.816	0.877	2.160	-20.908	-26.521	21.351	-7.717	-8.022	0.063
4	A	4	LEU	0	0.039	0.033	2.770	-2.352	-2.584	0.109	1.003	-0.881	-0.001
5	A	5	LEU	0	-0.005	-0.013	4.505	0.334	0.420	-0.001	-0.005	-0.079	0.000
6	A	6	VAL	0	0.002	-0.002	7.989	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.856	0.908	10.310	-0.416	-0.416	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.761	-0.870	7.591	0.287	0.287	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.005	0.002	8.611	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.036	-0.019	11.190	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.845	-0.924	13.065	0.089	0.089	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.033	0.008	11.404	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.010	-0.014	11.433	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.009	-0.004	16.220	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.880	-0.924	18.921	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.099	-0.048	19.048	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.028	-0.010	16.257	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.009	-0.005	19.519	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	-0.002	17.871	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.028	-0.028	20.123	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.750	-0.853	22.328	0.132	0.132	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.041	0.001	19.771	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.019	-0.017	18.573	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	0.018	18.644	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.029	0.019	16.033	0.058	0.058	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.037	-0.029	14.072	0.076	0.076	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.004	0.001	12.632	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.046	0.042	11.364	0.404	0.404	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.011	-0.008	6.324	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.024	0.017	4.749	-0.175	-0.091	-0.001	-0.006	-0.076	0.000
31	A	31	ARG	1	0.844	0.906	4.238	0.430	0.639	0.000	-0.038	-0.172	0.000
32	A	32	VAL	0	-0.028	-0.007	6.279	0.208	0.208	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.003	0.000	5.820	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.063	0.030	7.109	0.340	0.340	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.053	-0.020	10.248	0.118	0.118	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.860	0.930	13.064	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.858	0.915	14.939	0.199	0.199	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.014	0.001	17.301	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.023	0.007	19.957	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.021	0.014	21.679	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.752	-0.879	18.938	0.061	0.061	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.034	-0.006	22.486	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.027	-0.014	24.513	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.012	0.013	25.825	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.041	-0.013	26.168	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.052	-0.021	20.211	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.048	0.006	22.427	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.050	-0.031	18.120	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.041	0.026	15.454	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.025	-0.005	13.309	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.041	0.011	10.285	0.086	0.086	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.009	0.008	8.448	0.318	0.318	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.014	-0.001	9.279	0.054	0.054	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.021	0.024	11.583	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.034	-0.016	15.249	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.017	-0.004	17.694	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.031	-0.008	21.437	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	LYS	1	1.005	1.005	24.030	0.099	0.099	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.916	0.969	25.715	0.115	0.115	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.784	-0.894	23.233	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.036	0.028	26.755	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.004	-0.004	28.446	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.036	-0.021	29.155	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.046	0.017	26.776	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.044	-0.014	31.199	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.044	-0.013	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.802	0.899	33.132	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.014	-0.019	35.565	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.058	0.014	35.203	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.022	0.014	34.526	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.750	-0.839	33.942	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.010	-0.020	31.057	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.008	-0.012	29.576	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.030	-0.002	29.405	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.037	-0.009	27.002	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.018	-0.025	24.907	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.074	0.050	24.326	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.090	-0.039	24.273	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	-0.005	18.270	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.030	0.013	19.753	0.033	0.033	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.980	1.002	20.161	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.119	-0.044	18.392	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.037	-0.025	16.333	0.037	0.037	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.023	0.021	13.787	0.091	0.091	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.072	-0.022	9.381	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.039	-0.002	11.918	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.011	0.001	13.973	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.016	0.001	14.840	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.023	0.011	17.223	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.023	-0.024	20.820	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.862	0.910	22.998	0.118	0.118	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.106	-0.053	25.769	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.046	-0.018	24.797	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.035	0.003	26.830	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.839	-0.926	28.166	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	0.007	25.780	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.009	0.015	27.712	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.049	0.013	30.020	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.029	-0.009	22.347	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.020	-0.007	24.801	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.007	0.013	26.740	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.032	-0.019	25.538	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.006	-0.024	21.201	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.003	0.003	24.381	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.061	-0.024	26.294	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.070	-0.049	21.042	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.073	-0.036	20.629	0.037	0.037	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.028	0.018	15.924	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.060	-0.002	14.551	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.030	0.009	16.839	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.012	0.003	14.519	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.894	0.954	18.879	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.022	0.001	18.736	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.807	-0.898	21.143	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.039	0.028	18.433	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.015	0.006	22.795	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.009	-0.023	21.248	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.004	-0.001	20.731	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.843	-0.907	21.374	-0.261	-0.261	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.033	0.024	16.515	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.040	-0.015	15.851	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.018	0.009	15.764	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.013	-0.005	15.908	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.016	0.012	11.863	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.822	-0.896	10.995	-0.886	-0.886	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.025	-0.028	10.500	-0.220	-0.220	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.010	-0.002	8.216	-0.384	-0.384	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.009	0.000	5.964	-0.567	-0.567	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.028	-0.049	5.540	-1.069	-1.069	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.793	-0.863	6.621	-1.962	-1.962	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.033	-0.019	2.819	-0.757	-0.127	0.206	-0.149	-0.686	0.000
132	A	132	PHE	0	-0.082	-0.040	2.598	-9.388	-6.468	3.461	-2.175	-4.206	-0.026
133	A	133	ALA	0	-0.013	0.010	3.638	1.386	1.528	0.008	0.025	-0.176	0.000
134	A	134	THR	0	-0.034	-0.027	5.795	-0.473	-0.473	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.039	-0.015	5.479	0.459	0.459	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.009	-0.001	8.221	0.081	0.081	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.024	-0.027	7.153	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.050	-0.025	11.707	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.022	-0.016	15.565	0.023	0.023	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.065	-0.040	18.662	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.021	-0.004	19.697	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.032	0.000	16.056	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.022	0.002	20.429	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.795	-0.846	21.765	-0.433	-0.433	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.017	0.013	24.376	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.018	-0.003	28.090	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.002	0.005	26.673	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.014	0.000	25.756	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.054	0.038	22.014	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.045	-0.038	23.004	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.006	0.003	19.312	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.022	0.003	22.383	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.025	-0.002	22.107	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.076	0.025	24.355	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.929	0.961	24.854	0.071	0.071	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.067	0.030	24.191	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.029	0.019	25.951	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.096	-0.052	28.774	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.076	0.039	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.790	0.900	22.958	0.112	0.112	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.038	-0.005	24.277	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.852	-0.940	26.470	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.064	-0.025	29.368	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.025	0.013	25.399	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.046	0.019	27.478	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.830	-0.869	29.307	-0.096	-0.096	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.067	-0.020	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.001	0.003	25.673	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.085	-0.054	29.528	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.771	0.880	32.538	0.123	0.123	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.060	-0.031	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.013	28.063	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.019	0.001	23.625	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.004	-0.008	21.052	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.007	-0.011	16.919	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.030	0.008	17.249	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.766	-0.883	18.280	-0.102	-0.102	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.832	-0.894	18.478	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.047	0.041	14.854	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.039	-0.007	14.211	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.790	-0.893	7.864	-0.666	-0.666	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.010	-0.002	12.088	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.003	-0.046	9.742	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.889	0.948	11.720	0.870	0.870	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.002	0.014	10.352	-0.179	-0.179	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.054	0.021	13.646	0.139	0.139	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.053	-0.033	16.047	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.909	0.957	17.664	0.537	0.537	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.018	0.006	15.502	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.022	-0.003	13.856	0.062	0.062	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.036	0.016	13.618	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.847	0.913	6.286	1.920	1.920	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.067	0.037	13.477	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.004	-0.001	9.634	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.844	-0.914	8.213	0.221	0.221	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.023	-0.015	10.336	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.013	0.022	13.316	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.852	0.905	12.035	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.816	0.904	15.870	0.228	0.228	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.032	-0.015	18.020	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.017	0.001	20.596	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.971	-0.964	23.052	0.025	0.025	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.005	0.003	25.318	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	ARG	1	1.010	0.988	29.042	0.030	0.030	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.022	-0.013	31.036	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.048	-0.015	31.717	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.019	0.016	28.711	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.006	-0.008	22.409	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.024	0.020	25.528	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.014	-0.001	22.411	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.076	0.033	23.774	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.890	-0.955	20.357	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.841	0.914	24.466	0.042	0.042	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.001	-0.001	27.256	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.013	0.007	28.443	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.020	0.027	27.796	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.037	0.005	21.936	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.007	0.008	24.599	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.001	0.019	26.059	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.066	-0.036	21.379	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.832	0.883	19.690	0.428	0.428	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.063	0.025	14.927	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.812	0.918	12.529	0.996	0.996	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.019	-0.031	16.086	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.795	-0.877	17.375	-0.585	-0.585	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.052	-0.020	17.207	0.062	0.062	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.028	-0.035	20.706	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.043	-0.007	24.044	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.021	0.005	22.324	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.009	-0.005	25.518	0.017	0.017	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.016	-0.007	27.074	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	-0.014	28.087	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.031	-0.004	30.291	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.046	-0.043	32.543	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.048	0.021	34.556	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.885	-0.930	37.904	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.914	0.958	33.635	0.046	0.046	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.043	-0.033	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.039	0.002	33.837	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.051	-0.025	33.250	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.017	0.004	36.014	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.068	-0.017	39.210	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.042	0.021	35.572	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.842	-0.904	37.926	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.884	0.926	41.512	0.085	0.085	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	0.014	42.766	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.092	0.037	39.748	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.004	0.012	39.585	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.866	-0.919	38.004	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.023	0.005	34.031	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.827	0.896	32.663	0.122	0.122	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.904	0.943	28.247	0.198	0.198	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.003	0.000	24.658	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.854	0.937	21.704	0.333	0.333	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.029	0.007	17.964	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.013	0.006	12.149	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.014	-0.004	16.231	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.038	-0.016	18.139	0.023	0.023	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.843	-0.919	20.827	-0.293	-0.293	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.008	0.018	21.004	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.017	-0.002	24.956	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.047	-0.026	27.075	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.024	-0.031	29.287	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.782	-0.876	30.226	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.022	-0.009	32.499	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.030	0.034	33.914	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.036	0.020	31.760	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.006	-0.007	36.066	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.035	0.020	39.700	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.012	0.013	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.789	0.879	37.169	0.090	0.090	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.877	0.918	37.547	0.082	0.082	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.019	-0.006	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.009	-0.039	32.332	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.748	-0.856	33.366	-0.100	-0.100	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.041	-0.018	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.009	0.007	28.737	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.774	-0.877	31.940	-0.146	-0.146	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.004	-0.005	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.014	-0.001	32.032	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.012	0.000	29.212	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.009	0.000	31.960	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.776	-0.857	35.514	-0.151	-0.151	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.007	0.000	27.907	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.903	0.943	30.582	0.218	0.218	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.013	0.012	33.837	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.821	0.899	35.448	0.152	0.152	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.075	-0.035	29.545	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.104	-0.049	34.536	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.017	0.012	37.171	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.083	-0.064	39.858	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.007	-0.033	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.098	0.031	41.953	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.028	0.001	43.388	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.002	-0.003	42.907	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.831	-0.880	46.314	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.008	0.001	48.049	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.016	0.008	47.424	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.791	-0.881	49.905	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	300	ASN	0	0.030	0.020	52.243	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.013	-0.009	53.016	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.780	0.861	52.353	0.084	0.084	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.007	0.007	56.418	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.022	0.007	57.317	0.004	0.004	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.026	-0.016	57.949	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.877	0.919	60.822	0.061	0.061	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.915	0.961	62.990	0.054	0.054	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.888	0.945	62.447	0.056	0.056	0.000	0.000	0.000	0.000
309	A	309	LYN	0	0.063	0.077	65.068	0.001	0.001	0.000	0.000	0.000	0.000

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