FMO DATABASE

FMODB ID: 76LNK

Calculation Name: 4AEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEZ

Chain ID: A

ChEMBL ID:

UniProt ID: O14417

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4798688.299013
FMO2-HF: Nuclear repulsion	4674247.709085
FMO2-HF: Total energy	-124440.589927
FMO2-MP2: Total energy	-124807.984223

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:125:LEU)

Summations of interaction energy for fragment #1(A:125:LEU)

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.
-3.268	-2.001	7.147	-2.745	-5.669	-0.003

Interaction energy analysis for fragmet #1(A:125:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.020

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	127	THR	0	-0.013	0.001	1.867	-2.471	-1.464	6.423	-2.912	-4.518	0.006
4	A	128	ARG	1	0.993	0.997	2.733	-1.084	-0.824	0.724	0.167	-1.151	-0.009
5	A	129	VAL	0	0.015	0.006	4.912	0.241	0.241	0.000	0.000	0.000	0.000
6	A	130	LEU	0	-0.049	-0.027	7.410	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	131	ALA	0	0.049	0.026	11.163	0.041	0.041	0.000	0.000	0.000	0.000
8	A	132	PHE	0	-0.027	-0.015	14.281	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	133	LYS	1	0.984	0.973	17.756	0.128	0.128	0.000	0.000	0.000	0.000
10	A	134	LEU	0	-0.054	-0.017	19.711	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	135	ASP	-1	-0.848	-0.904	22.381	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	136	ALA	0	-0.051	-0.028	24.065	0.009	0.009	0.000	0.000	0.000	0.000
13	A	137	PRO	0	-0.023	-0.025	25.611	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.897	-0.934	29.352	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	139	ALA	0	-0.024	-0.011	31.140	0.004	0.004	0.000	0.000	0.000	0.000
16	A	140	LYS	1	0.951	0.964	33.219	0.024	0.024	0.000	0.000	0.000	0.000
17	A	141	LYS	1	0.924	0.949	35.854	0.037	0.037	0.000	0.000	0.000	0.000
18	A	142	PRO	0	0.008	0.018	38.680	0.000	0.000	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.003	-0.003	40.992	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	144	ASP	-1	-0.952	-0.961	43.010	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	162	ARG	1	0.823	0.888	66.352	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	163	ARG	1	0.957	0.988	65.914	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	164	PHE	0	0.055	0.021	62.513	0.000	0.000	0.000	0.000	0.000	0.000
24	A	165	ASN	0	-0.005	-0.010	66.651	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	166	THR	0	0.030	0.006	62.854	0.000	0.000	0.000	0.000	0.000	0.000
26	A	167	THR	0	-0.023	-0.001	62.731	0.000	0.000	0.000	0.000	0.000	0.000
27	A	168	PRO	0	-0.019	0.007	61.639	0.000	0.000	0.000	0.000	0.000	0.000
28	A	169	GLU	-1	-0.848	-0.920	64.352	0.009	0.009	0.000	0.000	0.000	0.000
29	A	170	ARG	1	0.874	0.938	65.437	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	171	VAL	0	0.010	-0.008	60.237	0.000	0.000	0.000	0.000	0.000	0.000
31	A	172	LEU	0	-0.048	-0.016	61.228	0.000	0.000	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.868	-0.932	58.266	0.011	0.011	0.000	0.000	0.000	0.000
33	A	174	ALA	0	-0.054	-0.033	55.204	0.001	0.001	0.000	0.000	0.000	0.000
34	A	175	PRO	0	0.029	0.021	53.973	0.001	0.001	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.046	0.007	50.257	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	ILE	0	-0.071	-0.020	49.723	0.002	0.002	0.000	0.000	0.000	0.000
37	A	178	ILE	0	0.033	0.019	44.371	0.000	0.000	0.000	0.000	0.000	0.000
38	A	179	ASP	-1	-0.790	-0.839	43.597	0.020	0.020	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.794	-0.913	41.424	0.039	0.039	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.017	-0.010	41.694	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	182	TYR	0	-0.118	-0.084	38.012	0.000	0.000	0.000	0.000	0.000	0.000
42	A	183	LEU	0	-0.002	0.034	43.265	0.002	0.002	0.000	0.000	0.000	0.000
43	A	184	ASN	0	-0.083	-0.069	46.405	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	185	LEU	0	0.026	0.023	48.202	0.001	0.001	0.000	0.000	0.000	0.000
45	A	186	LEU	0	0.025	0.023	52.197	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	187	ASP	-1	-0.790	-0.879	55.514	0.025	0.025	0.000	0.000	0.000	0.000
47	A	188	TRP	0	-0.025	-0.014	58.347	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	189	SER	0	0.046	0.034	62.090	0.000	0.000	0.000	0.000	0.000	0.000
49	A	190	ASN	0	-0.022	-0.058	64.473	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	191	LEU	0	-0.027	0.007	67.570	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	192	ASN	0	-0.051	-0.035	67.688	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	VAL	0	-0.003	0.006	64.440	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	VAL	0	-0.005	0.010	60.577	0.001	0.001	0.000	0.000	0.000	0.000
54	A	195	ALA	0	0.015	0.011	58.664	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	VAL	0	-0.003	-0.019	55.313	0.000	0.000	0.000	0.000	0.000	0.000
56	A	197	ALA	0	-0.029	-0.017	52.046	0.000	0.000	0.000	0.000	0.000	0.000
57	A	198	LEU	0	-0.032	-0.013	52.151	0.000	0.000	0.000	0.000	0.000	0.000
58	A	199	GLU	-1	-0.889	-0.951	48.463	0.021	0.021	0.000	0.000	0.000	0.000
59	A	200	ARG	1	0.776	0.875	48.758	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	201	ASN	0	0.008	0.003	51.311	0.001	0.001	0.000	0.000	0.000	0.000
61	A	202	VAL	0	-0.028	0.004	54.594	0.000	0.000	0.000	0.000	0.000	0.000
62	A	203	TYR	0	0.030	0.017	56.319	0.000	0.000	0.000	0.000	0.000	0.000
63	A	204	VAL	0	-0.009	-0.019	59.824	0.000	0.000	0.000	0.000	0.000	0.000
64	A	205	TRP	0	0.016	0.008	62.723	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	206	ASN	0	0.014	0.028	65.041	0.000	0.000	0.000	0.000	0.000	0.000
66	A	207	ALA	0	0.015	0.015	67.341	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.887	-0.922	68.955	0.013	0.013	0.000	0.000	0.000	0.000
68	A	209	SER	0	-0.042	-0.050	72.192	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	210	GLY	0	-0.007	-0.008	69.322	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	211	SER	0	-0.061	-0.038	69.320	0.000	0.000	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.003	-0.008	63.627	0.001	0.001	0.000	0.000	0.000	0.000
72	A	213	SER	0	-0.051	-0.048	64.601	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.010	0.004	60.317	0.000	0.000	0.000	0.000	0.000	0.000
74	A	215	LEU	0	-0.059	-0.014	59.375	0.000	0.000	0.000	0.000	0.000	0.000
75	A	216	ALA	0	-0.003	-0.015	56.787	0.001	0.001	0.000	0.000	0.000	0.000
76	A	217	GLU	-1	-0.790	-0.869	54.481	0.022	0.022	0.000	0.000	0.000	0.000
77	A	218	THR	0	-0.077	-0.035	49.889	0.001	0.001	0.000	0.000	0.000	0.000
78	A	219	ASP	-1	-0.818	-0.887	48.442	0.035	0.035	0.000	0.000	0.000	0.000
79	A	220	GLU	-1	-0.909	-0.967	47.602	0.029	0.029	0.000	0.000	0.000	0.000
80	A	221	SER	0	-0.116	-0.065	44.262	0.001	0.001	0.000	0.000	0.000	0.000
81	A	222	THR	0	-0.078	-0.059	44.048	0.003	0.003	0.000	0.000	0.000	0.000
82	A	223	TYR	0	0.050	0.026	41.443	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	224	VAL	0	0.031	0.018	47.590	0.002	0.002	0.000	0.000	0.000	0.000
84	A	225	ALA	0	-0.030	-0.022	45.900	0.000	0.000	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.016	-0.032	47.743	0.000	0.000	0.000	0.000	0.000	0.000
86	A	227	VAL	0	0.024	0.024	50.840	0.000	0.000	0.000	0.000	0.000	0.000
87	A	228	LYS	1	0.811	0.894	54.638	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	229	TRP	0	0.069	0.028	57.037	0.001	0.001	0.000	0.000	0.000	0.000
89	A	230	SER	0	-0.028	-0.028	60.688	0.001	0.001	0.000	0.000	0.000	0.000
90	A	231	HIS	0	-0.010	-0.019	62.547	0.000	0.000	0.000	0.000	0.000	0.000
91	A	232	ASP	-1	-0.841	-0.889	64.823	0.022	0.022	0.000	0.000	0.000	0.000
92	A	233	GLY	0	-0.029	-0.014	65.294	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	234	SER	0	0.017	-0.002	66.328	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	235	PHE	0	-0.010	-0.014	62.675	0.000	0.000	0.000	0.000	0.000	0.000
95	A	236	LEU	0	-0.019	0.007	58.457	0.000	0.000	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.064	-0.041	55.904	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	VAL	0	0.057	0.012	52.807	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	239	GLY	0	-0.002	0.010	50.231	0.001	0.001	0.000	0.000	0.000	0.000
99	A	240	LEU	0	0.032	0.022	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	241	GLY	0	0.043	0.006	44.331	0.002	0.002	0.000	0.000	0.000	0.000
101	A	242	ASN	0	0.017	-0.015	42.983	0.002	0.002	0.000	0.000	0.000	0.000
102	A	243	GLY	0	-0.021	0.005	44.572	0.002	0.002	0.000	0.000	0.000	0.000
103	A	244	LEU	0	-0.059	-0.026	45.889	0.000	0.000	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.011	-0.005	49.467	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	246	ASP	-1	-0.780	-0.855	52.448	0.033	0.033	0.000	0.000	0.000	0.000
106	A	247	ILE	0	-0.047	-0.034	55.585	0.000	0.000	0.000	0.000	0.000	0.000
107	A	248	TYR	0	0.030	-0.008	56.258	0.000	0.000	0.000	0.000	0.000	0.000
108	A	249	ASP	-1	-0.804	-0.868	61.673	0.021	0.021	0.000	0.000	0.000	0.000
109	A	250	VAL	0	-0.005	-0.001	65.071	0.000	0.000	0.000	0.000	0.000	0.000
110	A	251	GLU	-1	-0.923	-0.957	66.233	0.018	0.018	0.000	0.000	0.000	0.000
111	A	252	SER	0	-0.101	-0.077	68.413	0.000	0.000	0.000	0.000	0.000	0.000
112	A	253	GLN	0	0.016	0.028	64.804	0.000	0.000	0.000	0.000	0.000	0.000
113	A	254	THR	0	-0.017	0.002	64.062	0.001	0.001	0.000	0.000	0.000	0.000
114	A	255	LYS	1	0.840	0.917	56.439	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	256	LEU	0	-0.034	-0.004	61.531	0.000	0.000	0.000	0.000	0.000	0.000
116	A	257	ARG	1	0.784	0.866	58.579	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	258	THR	0	0.028	-0.005	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	259	MET	0	-0.085	-0.030	53.884	0.000	0.000	0.000	0.000	0.000	0.000
119	A	260	ALA	0	0.054	0.027	49.212	0.001	0.001	0.000	0.000	0.000	0.000
120	A	261	GLY	0	0.028	-0.005	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	262	HIS	0	-0.047	-0.007	45.127	0.005	0.005	0.000	0.000	0.000	0.000
122	A	263	GLN	0	0.001	-0.002	39.863	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	264	ALA	0	0.000	-0.004	39.481	0.002	0.002	0.000	0.000	0.000	0.000
124	A	265	ARG	1	0.813	0.896	39.966	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	266	VAL	0	-0.016	0.003	43.376	0.002	0.002	0.000	0.000	0.000	0.000
126	A	267	GLY	0	0.058	0.040	45.642	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	268	CYS	0	-0.056	-0.005	46.538	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	269	LEU	0	0.023	0.018	49.403	0.002	0.002	0.000	0.000	0.000	0.000
129	A	270	SER	0	0.020	0.011	52.775	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	271	TRP	0	0.003	0.007	55.602	0.002	0.002	0.000	0.000	0.000	0.000
131	A	272	ASN	0	-0.063	-0.023	59.006	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	273	ARG	1	0.918	0.945	60.945	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	274	HIS	0	0.022	0.017	62.831	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	275	VAL	0	-0.031	-0.018	57.651	0.001	0.001	0.000	0.000	0.000	0.000
135	A	276	LEU	0	0.015	0.029	55.155	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	277	SER	0	-0.023	-0.028	52.922	0.001	0.001	0.000	0.000	0.000	0.000
137	A	278	SER	0	0.015	-0.017	50.182	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	279	GLY	0	0.041	0.017	47.177	0.002	0.002	0.000	0.000	0.000	0.000
139	A	280	SER	0	0.039	0.014	43.240	0.000	0.000	0.000	0.000	0.000	0.000
140	A	281	ARG	1	0.930	0.956	35.120	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	282	SER	0	-0.036	-0.029	38.585	0.003	0.003	0.000	0.000	0.000	0.000
142	A	283	GLY	0	-0.003	0.009	39.172	0.004	0.004	0.000	0.000	0.000	0.000
143	A	284	ALA	0	-0.046	-0.016	41.248	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	285	ILE	0	0.001	-0.015	44.093	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	286	HIS	0	-0.012	-0.004	45.981	0.001	0.001	0.000	0.000	0.000	0.000
146	A	287	HIS	0	0.040	0.031	50.332	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	288	HIS	0	0.028	0.013	51.695	0.002	0.002	0.000	0.000	0.000	0.000
148	A	289	ASP	-1	-0.779	-0.875	56.186	0.030	0.030	0.000	0.000	0.000	0.000
149	A	290	VAL	0	0.038	0.005	58.769	0.000	0.000	0.000	0.000	0.000	0.000
150	A	291	ARG	1	0.838	0.899	60.847	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	292	ILE	0	-0.019	0.005	60.185	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	293	ALA	0	0.038	0.026	60.537	0.001	0.001	0.000	0.000	0.000	0.000
153	A	294	ASN	0	-0.016	-0.015	55.363	0.002	0.002	0.000	0.000	0.000	0.000
154	A	295	HIS	0	0.079	0.046	52.306	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	296	GLN	0	-0.035	0.013	49.036	0.000	0.000	0.000	0.000	0.000	0.000
156	A	297	ILE	0	-0.009	-0.012	54.652	0.000	0.000	0.000	0.000	0.000	0.000
157	A	298	GLY	0	-0.002	-0.005	52.974	0.000	0.000	0.000	0.000	0.000	0.000
158	A	299	THR	0	-0.012	0.004	47.666	0.000	0.000	0.000	0.000	0.000	0.000
159	A	300	LEU	0	-0.056	-0.017	48.183	0.000	0.000	0.000	0.000	0.000	0.000
160	A	301	GLN	0	0.028	0.014	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	302	GLY	0	0.004	-0.003	44.044	0.001	0.001	0.000	0.000	0.000	0.000
162	A	303	HIS	0	-0.036	0.008	41.259	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	304	SER	0	-0.039	-0.024	35.795	0.003	0.003	0.000	0.000	0.000	0.000
164	A	305	SER	0	-0.012	-0.020	35.730	0.003	0.003	0.000	0.000	0.000	0.000
165	A	306	GLU	-1	-0.741	-0.842	37.706	0.049	0.049	0.000	0.000	0.000	0.000
166	A	307	VAL	0	-0.003	0.015	40.222	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	308	CYS	0	-0.100	-0.035	42.313	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	309	GLY	0	0.056	0.033	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	310	LEU	0	-0.019	-0.024	48.448	0.002	0.002	0.000	0.000	0.000	0.000
170	A	311	ALA	0	0.019	0.013	51.111	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	312	TRP	0	-0.011	-0.010	54.782	0.000	0.000	0.000	0.000	0.000	0.000
172	A	313	ARG	1	0.754	0.856	57.611	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	314	SER	0	0.061	0.026	60.348	0.001	0.001	0.000	0.000	0.000	0.000
174	A	315	ASP	-1	-0.764	-0.856	63.436	0.026	0.026	0.000	0.000	0.000	0.000
175	A	316	GLY	0	-0.011	-0.008	61.368	0.000	0.000	0.000	0.000	0.000	0.000
176	A	317	LEU	0	-0.059	-0.032	61.232	0.001	0.001	0.000	0.000	0.000	0.000
177	A	318	GLN	0	-0.057	-0.039	57.230	0.000	0.000	0.000	0.000	0.000	0.000
178	A	319	LEU	0	0.017	0.026	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	320	ALA	0	-0.016	-0.004	52.185	0.001	0.001	0.000	0.000	0.000	0.000
180	A	321	SER	0	0.019	-0.009	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	322	GLY	0	0.018	0.014	46.187	0.000	0.000	0.000	0.000	0.000	0.000
182	A	323	GLY	0	0.053	0.025	42.439	0.000	0.000	0.000	0.000	0.000	0.000
183	A	324	ASN	0	0.018	-0.017	35.678	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	325	ASP	-1	-0.793	-0.878	37.208	0.061	0.061	0.000	0.000	0.000	0.000
185	A	326	ASN	0	-0.026	-0.009	36.910	0.000	0.000	0.000	0.000	0.000	0.000
186	A	327	VAL	0	-0.023	0.014	40.419	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	328	VAL	0	0.002	-0.005	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	329	GLN	0	-0.004	0.007	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	330	ILE	0	-0.012	-0.006	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	331	TRP	0	0.060	0.024	46.816	0.001	0.001	0.000	0.000	0.000	0.000
191	A	332	ASP	-1	-0.768	-0.879	53.433	0.032	0.032	0.000	0.000	0.000	0.000
192	A	333	ALA	0	0.031	0.009	56.089	0.001	0.001	0.000	0.000	0.000	0.000
193	A	334	ARG	1	0.843	0.909	57.529	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	335	SER	0	-0.077	-0.028	53.677	0.001	0.001	0.000	0.000	0.000	0.000
195	A	336	SER	0	0.060	0.025	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	337	ILE	0	-0.020	-0.007	49.507	0.003	0.003	0.000	0.000	0.000	0.000
197	A	338	PRO	0	0.027	0.017	46.998	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	339	LYS	1	0.762	0.891	50.315	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	340	PHE	0	-0.051	-0.040	50.843	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	341	THR	0	0.025	0.001	44.312	0.001	0.001	0.000	0.000	0.000	0.000
201	A	342	LYS	1	0.808	0.906	46.859	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	343	THR	0	0.069	0.021	41.525	0.000	0.000	0.000	0.000	0.000	0.000
203	A	344	ASN	0	-0.042	-0.025	42.441	0.001	0.001	0.000	0.000	0.000	0.000
204	A	345	HIS	0	-0.033	0.011	43.473	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	346	ASN	0	-0.008	-0.015	39.096	0.004	0.004	0.000	0.000	0.000	0.000
206	A	347	ALA	0	-0.060	-0.026	38.592	0.000	0.000	0.000	0.000	0.000	0.000
207	A	348	ALA	0	0.025	0.020	39.842	0.000	0.000	0.000	0.000	0.000	0.000
208	A	349	VAL	0	-0.033	-0.015	41.294	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	350	LYS	1	0.866	0.939	44.944	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	351	ALA	0	-0.010	0.017	46.637	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	352	VAL	0	0.013	-0.010	49.479	0.000	0.000	0.000	0.000	0.000	0.000
212	A	353	ALA	0	0.024	0.018	52.171	0.000	0.000	0.000	0.000	0.000	0.000
213	A	354	TRP	0	-0.003	-0.013	55.949	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	355	CYS	0	-0.045	-0.004	58.818	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	356	PRO	0	0.023	0.014	61.708	0.000	0.000	0.000	0.000	0.000	0.000
216	A	357	TRP	0	-0.024	-0.016	63.723	0.000	0.000	0.000	0.000	0.000	0.000
217	A	358	GLN	0	-0.009	-0.020	63.598	0.000	0.000	0.000	0.000	0.000	0.000
218	A	359	SER	0	0.060	0.030	63.360	0.000	0.000	0.000	0.000	0.000	0.000
219	A	360	ASN	0	0.000	-0.004	60.954	0.001	0.001	0.000	0.000	0.000	0.000
220	A	361	LEU	0	-0.029	0.019	58.657	0.001	0.001	0.000	0.000	0.000	0.000
221	A	362	LEU	0	-0.006	0.004	52.810	0.000	0.000	0.000	0.000	0.000	0.000
222	A	363	ALA	0	0.009	0.009	54.553	0.000	0.000	0.000	0.000	0.000	0.000
223	A	364	THR	0	0.007	-0.018	49.182	0.001	0.001	0.000	0.000	0.000	0.000
224	A	365	GLY	0	0.013	-0.004	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	366	GLY	0	0.025	0.032	44.751	0.002	0.002	0.000	0.000	0.000	0.000
226	A	367	GLY	0	0.042	0.013	42.079	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	368	THR	0	0.022	-0.026	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	369	MET	0	-0.009	-0.002	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	370	ASP	-1	-0.778	-0.865	39.305	0.030	0.030	0.000	0.000	0.000	0.000
230	A	371	LYS	1	0.834	0.936	42.523	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	372	GLN	0	-0.032	-0.012	45.665	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	373	ILE	0	0.017	0.004	48.007	0.002	0.002	0.000	0.000	0.000	0.000
233	A	374	HIS	0	-0.001	0.013	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	375	PHE	0	0.054	0.011	51.765	0.000	0.000	0.000	0.000	0.000	0.000
235	A	376	TRP	0	-0.001	-0.027	48.846	0.000	0.000	0.000	0.000	0.000	0.000
236	A	377	ASN	0	0.011	0.015	55.484	0.000	0.000	0.000	0.000	0.000	0.000
237	A	378	ALA	0	0.040	-0.002	56.403	0.001	0.001	0.000	0.000	0.000	0.000
238	A	379	ALA	0	-0.028	-0.017	57.458	0.001	0.001	0.000	0.000	0.000	0.000
239	A	380	THR	0	0.005	-0.017	58.615	0.001	0.001	0.000	0.000	0.000	0.000
240	A	381	GLY	0	0.037	0.040	54.512	0.001	0.001	0.000	0.000	0.000	0.000
241	A	382	ALA	0	-0.020	-0.008	53.706	0.001	0.001	0.000	0.000	0.000	0.000
242	A	383	ARG	1	0.925	0.966	49.975	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	384	VAL	0	-0.061	-0.039	54.365	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	385	ASN	0	0.018	0.002	55.870	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	386	THR	0	-0.070	-0.045	50.981	0.002	0.002	0.000	0.000	0.000	0.000
246	A	387	VAL	0	0.005	0.014	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	388	ASP	-1	-0.784	-0.874	48.216	0.016	0.016	0.000	0.000	0.000	0.000
248	A	389	ALA	0	-0.048	-0.044	49.532	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	390	GLY	0	0.036	0.030	48.016	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	SER	0	0.031	-0.027	46.008	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	392	GLN	0	-0.024	-0.001	41.658	0.000	0.000	0.000	0.000	0.000	0.000
252	A	393	VAL	0	-0.019	-0.003	45.154	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	394	THR	0	-0.035	-0.040	46.627	0.002	0.002	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.019	-0.021	48.622	0.001	0.001	0.000	0.000	0.000	0.000
255	A	396	LEU	0	0.023	-0.003	51.871	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	397	ILE	0	0.009	0.010	54.762	0.001	0.001	0.000	0.000	0.000	0.000
257	A	398	TRP	0	-0.018	-0.020	58.136	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	399	SER	0	0.017	0.002	61.216	0.000	0.000	0.000	0.000	0.000	0.000
259	A	400	PRO	0	0.029	0.009	64.507	0.000	0.000	0.000	0.000	0.000	0.000
260	A	401	HIS	1	0.804	0.885	67.186	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	402	SER	0	-0.023	-0.025	67.381	0.000	0.000	0.000	0.000	0.000	0.000
262	A	403	LYS	1	0.899	0.964	66.277	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	404	GLU	-1	-0.773	-0.856	63.350	0.011	0.011	0.000	0.000	0.000	0.000
264	A	405	ILE	0	-0.028	-0.014	56.844	0.001	0.001	0.000	0.000	0.000	0.000
265	A	406	MET	0	-0.012	0.008	58.575	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	407	SER	0	0.023	-0.003	52.981	0.001	0.001	0.000	0.000	0.000	0.000
267	A	408	THR	0	0.013	0.033	51.581	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	409	HIS	0	0.034	0.036	49.127	0.001	0.001	0.000	0.000	0.000	0.000
269	A	410	GLY	0	0.026	0.004	45.698	0.000	0.000	0.000	0.000	0.000	0.000
270	A	411	PHE	0	-0.007	0.004	39.964	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	412	PRO	0	-0.061	-0.050	43.868	0.002	0.002	0.000	0.000	0.000	0.000
272	A	413	ASP	-1	-0.802	-0.883	45.266	0.008	0.008	0.000	0.000	0.000	0.000
273	A	414	ASN	0	-0.028	0.011	47.385	0.001	0.001	0.000	0.000	0.000	0.000
274	A	415	ASN	0	-0.013	-0.033	50.157	0.000	0.000	0.000	0.000	0.000	0.000
275	A	416	LEU	0	-0.008	0.003	53.306	0.002	0.002	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.030	-0.034	55.168	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	418	ILE	0	-0.031	-0.013	57.233	0.001	0.001	0.000	0.000	0.000	0.000
278	A	419	TRP	0	0.015	-0.006	53.678	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	420	SER	0	-0.013	-0.020	60.467	0.001	0.001	0.000	0.000	0.000	0.000
280	A	421	TYR	0	0.015	-0.006	58.861	0.000	0.000	0.000	0.000	0.000	0.000
281	A	422	SER	0	-0.020	-0.018	62.656	0.000	0.000	0.000	0.000	0.000	0.000
282	A	423	SER	0	0.003	-0.024	62.532	0.001	0.001	0.000	0.000	0.000	0.000
283	A	424	SER	0	-0.008	0.001	62.262	0.001	0.001	0.000	0.000	0.000	0.000
284	A	425	GLY	0	0.023	0.029	59.908	0.000	0.000	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.046	-0.016	56.815	0.000	0.000	0.000	0.000	0.000	0.000
286	A	427	THR	0	-0.002	0.012	59.373	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	428	LYS	1	0.857	0.930	53.995	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.027	0.003	59.927	0.000	0.000	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.006	-0.009	61.163	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	431	ASP	-1	-0.787	-0.852	55.599	0.011	0.011	0.000	0.000	0.000	0.000
291	A	432	ILE	0	-0.026	-0.011	57.813	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	433	PRO	0	0.052	0.027	54.507	0.001	0.001	0.000	0.000	0.000	0.000
293	A	434	ALA	0	0.002	0.001	54.778	0.000	0.000	0.000	0.000	0.000	0.000
294	A	435	HIS	0	-0.034	-0.016	52.511	0.000	0.000	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.886	-0.928	51.550	0.005	0.005	0.000	0.000	0.000	0.000
296	A	437	THR	0	-0.042	-0.038	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	438	ARG	1	0.835	0.914	41.418	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	439	VAL	0	0.018	0.009	47.876	0.000	0.000	0.000	0.000	0.000	0.000
299	A	440	LEU	0	-0.056	0.002	45.274	0.001	0.001	0.000	0.000	0.000	0.000
300	A	441	TYR	0	-0.004	-0.033	47.329	0.002	0.002	0.000	0.000	0.000	0.000
301	A	442	SER	0	-0.024	-0.032	52.264	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	443	ALA	0	0.028	0.029	55.679	0.001	0.001	0.000	0.000	0.000	0.000
303	A	444	LEU	0	-0.033	-0.013	58.782	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	445	SER	0	0.046	0.005	62.130	0.001	0.001	0.000	0.000	0.000	0.000
305	A	446	PRO	0	0.071	0.049	65.481	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	ASP	-1	-0.847	-0.903	67.495	0.013	0.013	0.000	0.000	0.000	0.000
307	A	448	GLY	0	-0.041	-0.032	66.391	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	449	ARG	1	0.803	0.889	67.202	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	450	ILE	0	0.003	-0.001	64.719	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	451	LEU	0	-0.022	0.006	58.324	0.001	0.001	0.000	0.000	0.000	0.000
311	A	452	SER	0	-0.029	-0.008	60.028	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	453	THR	0	-0.013	-0.045	55.384	0.001	0.001	0.000	0.000	0.000	0.000
313	A	454	ALA	0	0.037	0.015	54.040	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	455	ALA	0	-0.049	-0.022	50.441	0.001	0.001	0.000	0.000	0.000	0.000
315	A	456	SER	0	0.012	-0.012	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	457	ASP	-1	-0.758	-0.868	49.307	0.010	0.010	0.000	0.000	0.000	0.000
317	A	458	GLU	-1	-0.851	-0.920	51.464	0.012	0.012	0.000	0.000	0.000	0.000
318	A	459	ASN	0	-0.047	-0.011	53.608	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	460	LEU	0	0.005	-0.004	55.815	0.001	0.001	0.000	0.000	0.000	0.000
320	A	461	LYS	1	0.810	0.909	55.779	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	462	PHE	0	0.016	0.005	60.232	0.001	0.001	0.000	0.000	0.000	0.000
322	A	463	TRP	0	-0.002	-0.022	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	464	ARG	1	0.802	0.868	63.874	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	465	VAL	0	-0.001	-0.009	62.601	0.000	0.000	0.000	0.000	0.000	0.000
325	A	466	TYR	0	-0.058	-0.037	65.919	0.000	0.000	0.000	0.000	0.000	0.000
326	A	467	ASP	-1	-0.770	-0.826	69.181	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:LEU)