FMO DATABASE

FMODB ID: 14LJZ

Calculation Name: 3NXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NXH

Chain ID: A

ChEMBL ID:

UniProt ID: P96499

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2690333.725278
FMO2-HF: Nuclear repulsion	2602919.723809
FMO2-HF: Total energy	-87414.001469
FMO2-MP2: Total energy	-87669.579326

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:72:MET)

Summations of interaction energy for fragment #1(A:72: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.
-7.86	-2.887	9.546	-3.24	-11.279	-0.017

Interaction energy analysis for fragmet #1(A:72:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.047

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	74	LYS	1	0.948	0.955	2.572	-1.297	2.642	1.242	-2.482	-2.699	-0.010
4	A	75	LYS	1	0.841	0.914	4.753	1.316	1.529	-0.001	-0.015	-0.197	0.000
5	A	76	PRO	0	0.073	0.040	5.579	-0.474	-0.474	0.000	0.000	0.000	0.000
6	A	77	PHE	0	-0.065	-0.020	3.944	-0.071	0.230	0.001	-0.039	-0.263	0.000
7	A	78	SER	0	0.060	0.007	8.433	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	79	ILE	0	-0.028	-0.014	7.460	0.170	0.170	0.000	0.000	0.000	0.000
9	A	80	LEU	0	0.015	0.008	11.462	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	81	PHE	0	0.005	-0.010	11.282	0.081	0.081	0.000	0.000	0.000	0.000
11	A	82	MET	0	-0.065	-0.033	16.320	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	83	GLY	0	0.038	0.035	19.806	0.028	0.028	0.000	0.000	0.000	0.000
13	A	84	ILE	0	-0.042	-0.042	22.332	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	85	GLU	-1	-0.774	-0.861	25.317	0.088	0.088	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.825	-0.924	28.007	0.129	0.129	0.000	0.000	0.000	0.000
16	A	87	TYR	0	0.080	0.059	21.483	0.008	0.008	0.000	0.000	0.000	0.000
17	A	88	ALA	0	-0.014	-0.014	26.873	0.005	0.005	0.000	0.000	0.000	0.000
18	A	89	THR	0	-0.036	0.039	28.080	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.880	0.908	30.815	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	91	GLY	0	0.063	0.044	33.549	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	92	GLN	0	-0.013	-0.017	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	93	LYS	1	0.814	0.868	33.071	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	94	GLY	0	0.007	-0.002	30.942	0.003	0.003	0.000	0.000	0.000	0.000
24	A	95	ARG	1	0.799	0.878	29.069	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	96	SER	0	0.087	0.053	24.538	0.007	0.007	0.000	0.000	0.000	0.000
26	A	97	ASP	-1	-0.902	-0.921	25.656	0.035	0.035	0.000	0.000	0.000	0.000
27	A	98	SER	0	-0.042	-0.030	22.143	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	99	LEU	0	0.003	-0.004	20.666	0.024	0.024	0.000	0.000	0.000	0.000
29	A	100	ILE	0	0.016	0.016	16.420	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	101	VAL	0	0.015	0.018	14.802	0.033	0.033	0.000	0.000	0.000	0.000
31	A	102	VAL	0	-0.003	0.002	10.722	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	103	THR	0	0.008	-0.017	10.991	0.062	0.062	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.021	-0.010	5.676	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	105	ASP	-1	-0.761	-0.861	8.020	-1.579	-1.579	0.000	0.000	0.000	0.000
35	A	106	PRO	0	0.043	0.016	3.482	-0.274	0.008	0.008	-0.045	-0.245	0.000
36	A	107	LYS	1	0.830	0.921	6.172	1.633	1.633	0.000	0.000	0.000	0.000
37	A	108	ASN	0	-0.042	-0.033	8.480	0.245	0.245	0.000	0.000	0.000	0.000
38	A	109	LYS	1	0.868	0.935	9.090	1.577	1.577	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.020	0.021	10.161	0.231	0.231	0.000	0.000	0.000	0.000
40	A	111	MET	0	0.011	0.003	9.037	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.865	0.957	12.072	0.558	0.558	0.000	0.000	0.000	0.000
42	A	113	MET	0	0.012	0.007	13.965	0.004	0.004	0.000	0.000	0.000	0.000
43	A	114	LEU	0	-0.004	0.009	16.426	0.007	0.007	0.000	0.000	0.000	0.000
44	A	115	SER	0	0.053	0.013	19.146	0.016	0.016	0.000	0.000	0.000	0.000
45	A	116	ILE	0	-0.050	-0.022	20.873	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	117	PRO	0	0.003	0.009	23.908	0.016	0.016	0.000	0.000	0.000	0.000
47	A	118	ARG	1	0.886	0.957	27.299	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	119	ASP	-1	-0.832	-0.925	28.418	0.013	0.013	0.000	0.000	0.000	0.000
49	A	120	THR	0	-0.026	-0.034	27.861	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	121	ARG	1	0.813	0.899	30.219	0.030	0.030	0.000	0.000	0.000	0.000
51	A	122	VAL	0	-0.003	-0.007	27.479	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	123	GLN	0	0.018	0.004	30.715	0.005	0.005	0.000	0.000	0.000	0.000
53	A	124	LEU	0	-0.038	-0.029	28.992	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	ALA	0	0.043	0.047	25.830	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	126	GLY	0	0.036	0.011	27.864	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.834	-0.890	30.486	0.010	0.010	0.000	0.000	0.000	0.000
57	A	128	THR	0	-0.048	-0.037	32.965	0.002	0.002	0.000	0.000	0.000	0.000
58	A	129	THR	0	-0.093	-0.040	35.041	0.000	0.000	0.000	0.000	0.000	0.000
59	A	130	GLY	0	-0.022	-0.024	37.666	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	131	SER	0	-0.070	-0.054	34.855	0.002	0.002	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.875	0.935	37.436	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	133	THR	0	-0.023	-0.005	33.956	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.871	0.940	33.691	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	135	ILE	0	0.055	0.034	31.571	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	136	ASN	0	0.069	0.032	25.083	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	ALA	0	-0.030	-0.015	27.801	0.007	0.007	0.000	0.000	0.000	0.000
67	A	138	ALA	0	0.020	-0.010	26.118	0.005	0.005	0.000	0.000	0.000	0.000
68	A	139	TYR	0	-0.006	0.010	22.341	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.068	-0.023	26.749	0.007	0.007	0.000	0.000	0.000	0.000
70	A	141	LYS	1	0.864	0.939	30.123	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.081	0.018	27.879	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	143	GLY	0	-0.008	0.017	25.479	0.016	0.016	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.891	0.906	17.375	-0.368	-0.368	0.000	0.000	0.000	0.000
74	A	145	ASP	-1	-0.824	-0.911	20.116	0.277	0.277	0.000	0.000	0.000	0.000
75	A	146	GLU	-1	-0.791	-0.863	21.836	0.059	0.059	0.000	0.000	0.000	0.000
76	A	147	THR	0	-0.058	-0.032	22.046	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	148	VAL	0	0.033	0.003	17.459	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	149	GLU	-1	-0.834	-0.906	20.114	0.038	0.038	0.000	0.000	0.000	0.000
79	A	150	THR	0	-0.041	-0.027	22.255	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	151	VAL	0	-0.025	-0.025	19.225	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	152	GLU	-1	-0.816	-0.901	17.638	0.018	0.018	0.000	0.000	0.000	0.000
82	A	153	ASN	0	-0.064	-0.034	20.555	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	154	PHE	0	-0.005	0.004	23.907	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	155	LEU	0	0.003	-0.003	18.655	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	156	GLN	0	-0.093	-0.050	21.083	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	157	ILE	0	-0.002	0.005	15.374	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	158	PRO	0	0.028	0.024	14.332	0.036	0.036	0.000	0.000	0.000	0.000
88	A	159	ILE	0	-0.029	-0.004	14.311	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.864	-0.919	9.543	-0.146	-0.146	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.766	0.859	6.158	-1.935	-1.935	0.000	0.000	0.000	0.000
91	A	162	TYR	0	0.043	0.034	10.728	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	163	VAL	0	-0.021	-0.008	12.470	0.133	0.133	0.000	0.000	0.000	0.000
93	A	164	THR	0	-0.043	-0.015	15.124	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	165	VAL	0	0.003	0.014	18.814	0.035	0.035	0.000	0.000	0.000	0.000
95	A	166	ASP	-1	-0.821	-0.909	20.649	0.166	0.166	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.017	-0.016	23.995	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	168	ASP	-1	-0.832	-0.916	26.544	0.148	0.148	0.000	0.000	0.000	0.000
98	A	169	GLY	0	0.027	0.006	22.934	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	PHE	0	-0.013	0.005	20.976	0.010	0.010	0.000	0.000	0.000	0.000
100	A	171	LYS	1	0.904	0.963	22.471	-0.131	-0.131	0.000	0.000	0.000	0.000
101	A	172	ASP	-1	-0.904	-0.939	22.597	0.273	0.273	0.000	0.000	0.000	0.000
102	A	173	VAL	0	0.045	0.026	17.323	0.001	0.001	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.031	-0.010	20.071	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	175	ASN	0	0.018	-0.001	21.800	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.881	-0.944	20.024	0.288	0.288	0.000	0.000	0.000	0.000
106	A	177	VAL	0	-0.080	-0.032	16.615	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	178	GLY	0	-0.035	-0.017	19.519	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	179	GLY	0	0.004	0.017	22.577	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	180	ILE	0	-0.100	-0.062	20.380	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	181	ASP	-1	-0.867	-0.926	23.309	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.094	-0.084	23.934	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	184	VAL	0	0.047	0.028	29.884	0.002	0.002	0.000	0.000	0.000	0.000
113	A	185	PRO	0	-0.072	-0.041	31.257	0.001	0.001	0.000	0.000	0.000	0.000
114	A	206	GLU	-1	-0.924	-0.921	28.941	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	207	MET	0	-0.037	-0.023	29.519	0.004	0.004	0.000	0.000	0.000	0.000
116	A	208	HIS	0	-0.032	-0.015	25.211	0.008	0.008	0.000	0.000	0.000	0.000
117	A	209	LEU	0	0.013	0.000	26.240	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	210	ASN	0	0.004	0.004	26.694	0.011	0.011	0.000	0.000	0.000	0.000
119	A	211	GLY	0	0.063	0.032	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	212	GLU	-1	-0.944	-0.982	26.739	0.085	0.085	0.000	0.000	0.000	0.000
121	A	213	GLU	-1	-0.855	-0.928	29.662	0.030	0.030	0.000	0.000	0.000	0.000
122	A	214	ALA	0	0.064	0.028	24.937	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	215	LEU	0	-0.009	-0.020	26.347	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	216	ALA	0	-0.009	-0.005	27.356	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	217	TYR	0	-0.149	-0.054	26.707	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	218	ALA	0	-0.079	-0.041	26.832	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	228	ASP	-1	-0.723	-0.863	29.060	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	229	PHE	0	-0.090	-0.064	28.027	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	230	GLY	0	0.012	0.024	30.001	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	231	ARG	1	0.807	0.858	28.926	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	232	ASN	0	0.012	-0.012	24.484	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	233	ASP	-1	-0.823	-0.901	24.405	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.912	0.953	24.901	0.000	0.000	0.000	0.000	0.000	0.000
134	A	235	GLN	0	0.043	0.043	22.347	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	236	LYS	1	0.915	0.960	19.920	0.119	0.119	0.000	0.000	0.000	0.000
136	A	237	GLN	0	-0.029	0.002	20.011	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	238	ILE	0	0.033	0.024	20.254	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.009	0.000	14.755	0.004	0.004	0.000	0.000	0.000	0.000
139	A	240	ASN	0	0.013	-0.027	16.621	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	241	ALA	0	0.021	0.032	17.624	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.033	0.010	14.959	0.003	0.003	0.000	0.000	0.000	0.000
142	A	243	ILE	0	-0.039	-0.036	12.102	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	244	ASP	-1	-0.766	-0.845	13.912	-0.261	-0.261	0.000	0.000	0.000	0.000
144	A	245	ARG	1	0.797	0.916	16.629	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	246	MET	0	-0.090	-0.039	12.080	0.071	0.071	0.000	0.000	0.000	0.000
146	A	247	SER	0	-0.059	-0.023	12.280	0.021	0.021	0.000	0.000	0.000	0.000
147	A	256	ASP	-1	-0.878	-0.949	13.643	0.517	0.517	0.000	0.000	0.000	0.000
148	A	257	LYS	1	0.807	0.867	14.711	-0.693	-0.693	0.000	0.000	0.000	0.000
149	A	258	ILE	0	0.067	0.034	15.793	0.012	0.012	0.000	0.000	0.000	0.000
150	A	259	ALA	0	-0.012	0.007	12.111	0.000	0.000	0.000	0.000	0.000	0.000
151	A	260	GLU	-1	-0.825	-0.910	14.145	1.020	1.020	0.000	0.000	0.000	0.000
152	A	261	LYS	1	0.794	0.890	15.840	-0.340	-0.340	0.000	0.000	0.000	0.000
153	A	262	ALA	0	0.038	0.009	15.910	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	263	SER	0	-0.111	-0.053	13.590	0.030	0.030	0.000	0.000	0.000	0.000
155	A	264	GLU	-1	-0.946	-0.963	15.387	0.664	0.664	0.000	0.000	0.000	0.000
156	A	265	ASN	0	-0.010	0.000	18.321	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	266	VAL	0	-0.040	-0.011	15.267	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	267	GLU	-1	-0.791	-0.876	17.446	0.368	0.368	0.000	0.000	0.000	0.000
159	A	268	THR	0	-0.008	-0.049	12.104	0.035	0.035	0.000	0.000	0.000	0.000
160	A	269	ASN	0	0.016	0.016	11.264	0.051	0.051	0.000	0.000	0.000	0.000
161	A	270	ILE	0	-0.032	-0.004	6.383	0.366	0.366	0.000	0.000	0.000	0.000
162	A	271	ARG	1	0.883	0.923	4.051	-4.421	-4.275	-0.001	-0.017	-0.129	0.000
163	A	272	ILE	0	0.120	0.047	7.254	0.507	0.507	0.000	0.000	0.000	0.000
164	A	273	THR	0	0.007	-0.009	4.428	-0.402	-0.303	-0.001	-0.014	-0.083	0.000
165	A	274	GLU	-1	-0.806	-0.877	2.879	3.200	3.301	4.729	-2.027	-2.803	0.004
166	A	275	GLY	0	0.074	0.047	3.724	-0.300	-2.172	-0.006	2.513	-0.636	-0.005
167	A	276	LEU	0	0.035	0.014	6.461	-0.789	-0.789	0.000	0.000	0.000	0.000
168	A	277	ALA	0	-0.041	-0.030	2.711	-1.887	-1.216	1.402	-0.535	-1.538	-0.001
169	A	278	LEU	0	-0.032	-0.019	2.227	-3.458	-2.904	1.911	-0.432	-2.033	-0.005
170	A	279	GLN	0	0.074	0.041	4.189	-0.076	0.005	0.001	-0.030	-0.051	0.000
171	A	280	GLN	0	0.007	0.018	6.657	-0.201	-0.201	0.000	0.000	0.000	0.000
172	A	281	ILE	0	-0.085	-0.048	2.818	-0.703	-0.245	0.261	-0.117	-0.602	0.000
173	A	282	TYR	0	-0.082	-0.067	5.128	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	283	SER	0	0.018	0.028	8.783	0.162	0.162	0.000	0.000	0.000	0.000
175	A	284	GLY	0	0.018	0.019	11.773	0.079	0.079	0.000	0.000	0.000	0.000
176	A	285	PHE	0	0.001	-0.036	12.368	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	286	THR	0	-0.010	-0.002	11.437	0.002	0.002	0.000	0.000	0.000	0.000
178	A	287	SER	0	-0.018	-0.042	14.092	0.043	0.043	0.000	0.000	0.000	0.000
179	A	288	LYS	1	0.926	0.968	16.817	0.175	0.175	0.000	0.000	0.000	0.000
180	A	289	LYS	1	0.821	0.913	16.110	0.537	0.537	0.000	0.000	0.000	0.000
181	A	290	ILE	0	-0.028	0.003	14.044	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	291	ASP	-1	-0.829	-0.907	16.273	-0.322	-0.322	0.000	0.000	0.000	0.000
183	A	292	THR	0	-0.040	-0.020	17.972	0.001	0.001	0.000	0.000	0.000	0.000
184	A	293	LEU	0	0.001	0.013	19.266	0.015	0.015	0.000	0.000	0.000	0.000
185	A	294	SER	0	-0.025	-0.041	21.761	0.024	0.024	0.000	0.000	0.000	0.000
186	A	295	ILE	0	0.022	0.023	23.984	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	296	THR	0	-0.010	-0.022	26.508	0.006	0.006	0.000	0.000	0.000	0.000
188	A	297	GLY	0	0.068	0.036	30.115	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	298	SER	0	-0.044	-0.005	33.005	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	299	ASP	-1	-0.827	-0.885	35.938	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	300	LEU	0	-0.050	-0.015	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	301	TYR	0	-0.030	-0.028	39.323	0.005	0.005	0.000	0.000	0.000	0.000
193	A	302	LEU	0	-0.016	-0.009	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	303	GLY	0	0.002	-0.002	43.405	0.003	0.003	0.000	0.000	0.000	0.000
195	A	304	PRO	0	0.022	-0.006	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	305	ASN	0	-0.026	-0.016	43.206	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	306	ASN	0	-0.021	-0.007	44.506	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	307	THR	0	-0.014	0.002	38.905	0.002	0.002	0.000	0.000	0.000	0.000
199	A	308	TYR	0	-0.044	-0.034	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	309	TYR	0	-0.041	-0.021	35.109	0.007	0.007	0.000	0.000	0.000	0.000
201	A	310	PHE	0	0.009	0.007	29.546	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	311	GLU	-1	-0.772	-0.885	32.792	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	312	PRO	0	-0.042	-0.010	29.554	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	313	ASP	-1	-0.792	-0.932	31.518	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	314	ALA	0	-0.008	0.002	30.934	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	315	THR	0	0.043	0.037	30.621	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	316	ASN	0	-0.014	-0.031	26.710	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	317	LEU	0	0.029	0.034	25.277	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	318	GLU	-1	-0.916	-0.966	25.569	-0.135	-0.135	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.841	0.918	25.853	0.126	0.126	0.000	0.000	0.000	0.000
211	A	320	VAL	0	-0.012	0.005	21.458	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	321	ARG	1	0.848	0.920	21.245	0.085	0.085	0.000	0.000	0.000	0.000
213	A	322	LYS	1	0.907	0.960	20.692	0.281	0.281	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.023	-0.026	19.141	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	324	LEU	0	-0.003	-0.012	16.020	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	325	GLN	0	-0.022	-0.011	15.946	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	326	GLU	-1	-0.889	-0.931	16.595	-0.428	-0.428	0.000	0.000	0.000	0.000
218	A	327	HIS	0	-0.053	-0.010	11.463	0.009	0.009	0.000	0.000	0.000	0.000
219	A	328	LEU	0	-0.044	-0.034	11.025	-0.151	-0.151	0.000	0.000	0.000	0.000
220	A	329	ASP	-1	-1.025	-0.992	12.607	-0.780	-0.780	0.000	0.000	0.000	0.000
221	A	330	TYR	0	-0.013	-0.017	14.778	0.026	0.026	0.000	0.000	0.000	0.000
222	A	331	THR	0	-0.013	-0.003	16.731	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:MET)