FMO DATABASE

FMODB ID: MNG8Z

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:

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4796170.140647
FMO2-HF: Nuclear repulsion	4671730.539758
FMO2-HF: Total energy	-124439.600889
FMO2-MP2: Total energy	-124807.004571

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.
-3.1	-1.98	7.169	-2.8	-5.487	-0.001

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 : 0.001 / q_NPA : -0.016

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	-0.001	0.017	1.894	-2.103	-1.469	6.606	-2.854	-4.385	0.007
4	A	128	ARG	1	0.988	0.992	2.756	-1.286	-0.800	0.563	0.054	-1.102	-0.008
5	A	129	VAL	0	0.020	0.006	5.119	0.243	0.243	0.000	0.000	0.000	0.000
6	A	130	LEU	0	-0.055	-0.031	7.592	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	131	ALA	0	0.051	0.028	11.354	0.039	0.039	0.000	0.000	0.000	0.000
8	A	132	PHE	0	-0.029	-0.016	14.440	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	133	LYS	1	0.986	0.971	17.917	0.137	0.137	0.000	0.000	0.000	0.000
10	A	134	LEU	0	-0.061	-0.021	19.909	0.000	0.000	0.000	0.000	0.000	0.000
11	A	135	ASP	-1	-0.841	-0.896	22.528	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	136	ALA	0	-0.059	-0.034	24.193	0.009	0.009	0.000	0.000	0.000	0.000
13	A	137	PRO	0	-0.024	-0.023	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.900	-0.937	29.433	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	139	ALA	0	-0.040	-0.019	31.228	0.005	0.005	0.000	0.000	0.000	0.000
16	A	140	LYS	1	0.953	0.969	33.276	0.028	0.028	0.000	0.000	0.000	0.000
17	A	141	LYS	1	0.949	0.961	36.329	0.040	0.040	0.000	0.000	0.000	0.000
18	A	142	PRO	0	0.002	0.011	38.622	0.000	0.000	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.021	0.006	41.018	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	144	ASP	-1	-0.968	-0.967	42.999	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	162	ARG	1	0.856	0.910	66.254	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	163	ARG	1	0.960	0.988	66.345	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	164	PHE	0	0.052	0.023	62.709	0.000	0.000	0.000	0.000	0.000	0.000
24	A	165	ASN	0	0.002	-0.003	66.798	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	166	THR	0	0.019	-0.001	62.732	0.000	0.000	0.000	0.000	0.000	0.000
26	A	167	THR	0	-0.026	0.001	62.857	0.000	0.000	0.000	0.000	0.000	0.000
27	A	168	PRO	0	-0.023	0.002	61.779	0.000	0.000	0.000	0.000	0.000	0.000
28	A	169	GLU	-1	-0.839	-0.906	64.446	0.008	0.008	0.000	0.000	0.000	0.000
29	A	170	ARG	1	0.925	0.968	65.348	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	171	VAL	0	0.003	-0.010	60.340	0.000	0.000	0.000	0.000	0.000	0.000
31	A	172	LEU	0	-0.065	-0.026	61.265	0.000	0.000	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.859	-0.926	58.051	0.010	0.010	0.000	0.000	0.000	0.000
33	A	174	ALA	0	-0.071	-0.038	55.155	0.001	0.001	0.000	0.000	0.000	0.000
34	A	175	PRO	0	0.032	0.027	53.979	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.050	0.008	50.238	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	ILE	0	-0.076	-0.021	49.699	0.002	0.002	0.000	0.000	0.000	0.000
37	A	178	ILE	0	0.030	0.014	44.327	0.000	0.000	0.000	0.000	0.000	0.000
38	A	179	ASP	-1	-0.823	-0.885	43.605	0.018	0.018	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.824	-0.932	41.122	0.036	0.036	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.015	-0.018	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	182	TYR	0	-0.114	-0.065	38.097	0.000	0.000	0.000	0.000	0.000	0.000
42	A	183	LEU	0	-0.005	0.029	43.275	0.002	0.002	0.000	0.000	0.000	0.000
43	A	184	ASN	0	-0.098	-0.087	46.399	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	185	LEU	0	0.025	0.021	48.333	0.001	0.001	0.000	0.000	0.000	0.000
45	A	186	LEU	0	0.022	0.019	52.188	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	187	ASP	-1	-0.846	-0.925	55.519	0.023	0.023	0.000	0.000	0.000	0.000
47	A	188	TRP	0	-0.039	-0.022	58.349	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	189	SER	0	0.040	0.033	62.098	0.000	0.000	0.000	0.000	0.000	0.000
49	A	190	ASN	0	-0.010	-0.055	64.465	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	191	LEU	0	-0.032	0.003	67.552	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	192	ASN	0	-0.028	-0.016	67.726	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	VAL	0	-0.011	0.004	64.387	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	VAL	0	-0.008	0.008	60.485	0.001	0.001	0.000	0.000	0.000	0.000
54	A	195	ALA	0	0.011	0.008	58.619	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	VAL	0	0.000	-0.014	55.151	0.000	0.000	0.000	0.000	0.000	0.000
56	A	197	ALA	0	-0.026	-0.015	51.847	0.000	0.000	0.000	0.000	0.000	0.000
57	A	198	LEU	0	-0.031	-0.015	52.124	0.000	0.000	0.000	0.000	0.000	0.000
58	A	199	GLU	-1	-0.890	-0.950	48.494	0.020	0.020	0.000	0.000	0.000	0.000
59	A	200	ARG	1	0.865	0.949	49.121	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	201	ASN	0	0.020	0.004	51.227	0.001	0.001	0.000	0.000	0.000	0.000
61	A	202	VAL	0	-0.024	0.009	54.538	0.000	0.000	0.000	0.000	0.000	0.000
62	A	203	TYR	0	0.026	0.014	56.576	0.000	0.000	0.000	0.000	0.000	0.000
63	A	204	VAL	0	-0.011	-0.019	59.778	0.000	0.000	0.000	0.000	0.000	0.000
64	A	205	TRP	0	0.015	0.007	62.686	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	206	ASN	0	0.029	0.023	65.023	0.000	0.000	0.000	0.000	0.000	0.000
66	A	207	ALA	0	0.016	0.010	67.432	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.925	-0.952	68.965	0.012	0.012	0.000	0.000	0.000	0.000
68	A	209	SER	0	-0.068	-0.053	72.049	0.000	0.000	0.000	0.000	0.000	0.000
69	A	210	GLY	0	0.010	-0.001	69.312	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	211	SER	0	-0.077	-0.031	69.306	0.000	0.000	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.033	0.004	63.639	0.000	0.000	0.000	0.000	0.000	0.000
72	A	213	SER	0	-0.065	-0.075	64.562	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.016	0.010	60.153	0.000	0.000	0.000	0.000	0.000	0.000
74	A	215	LEU	0	-0.057	-0.012	59.229	0.000	0.000	0.000	0.000	0.000	0.000
75	A	216	ALA	0	-0.013	-0.025	56.682	0.001	0.001	0.000	0.000	0.000	0.000
76	A	217	GLU	-1	-0.868	-0.925	54.317	0.022	0.022	0.000	0.000	0.000	0.000
77	A	218	THR	0	-0.099	-0.048	49.761	0.001	0.001	0.000	0.000	0.000	0.000
78	A	219	ASP	-1	-0.803	-0.871	48.050	0.035	0.035	0.000	0.000	0.000	0.000
79	A	220	GLU	-1	-0.919	-0.973	47.097	0.030	0.030	0.000	0.000	0.000	0.000
80	A	221	SER	0	-0.123	-0.084	44.083	0.001	0.001	0.000	0.000	0.000	0.000
81	A	222	THR	0	-0.073	-0.049	43.913	0.003	0.003	0.000	0.000	0.000	0.000
82	A	223	TYR	0	0.045	0.029	41.709	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	224	VAL	0	0.033	0.016	47.503	0.002	0.002	0.000	0.000	0.000	0.000
84	A	225	ALA	0	-0.032	-0.021	45.798	0.000	0.000	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.018	-0.033	47.695	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	227	VAL	0	0.034	0.028	50.802	0.000	0.000	0.000	0.000	0.000	0.000
87	A	228	LYS	1	0.891	0.952	54.600	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	229	TRP	0	0.070	0.032	57.007	0.001	0.001	0.000	0.000	0.000	0.000
89	A	230	SER	0	-0.025	-0.011	60.661	0.001	0.001	0.000	0.000	0.000	0.000
90	A	231	HIS	0	-0.001	-0.016	62.507	0.000	0.000	0.000	0.000	0.000	0.000
91	A	232	ASP	-1	-0.859	-0.921	64.801	0.021	0.021	0.000	0.000	0.000	0.000
92	A	233	GLY	0	-0.027	-0.015	65.264	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	234	SER	0	0.024	0.018	66.294	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	235	PHE	0	-0.014	-0.017	62.529	0.000	0.000	0.000	0.000	0.000	0.000
95	A	236	LEU	0	-0.010	0.007	58.138	0.000	0.000	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.079	-0.043	55.896	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	VAL	0	0.066	0.017	52.700	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	239	GLY	0	-0.005	0.006	50.163	0.001	0.001	0.000	0.000	0.000	0.000
99	A	240	LEU	0	0.023	0.016	48.208	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	241	GLY	0	0.040	0.003	44.253	0.002	0.002	0.000	0.000	0.000	0.000
101	A	242	ASN	0	0.017	-0.011	42.880	0.002	0.002	0.000	0.000	0.000	0.000
102	A	243	GLY	0	-0.021	-0.002	44.448	0.002	0.002	0.000	0.000	0.000	0.000
103	A	244	LEU	0	-0.037	-0.022	45.800	0.000	0.000	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.008	-0.003	49.381	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	246	ASP	-1	-0.815	-0.877	52.344	0.033	0.033	0.000	0.000	0.000	0.000
106	A	247	ILE	0	-0.039	-0.029	55.477	0.000	0.000	0.000	0.000	0.000	0.000
107	A	248	TYR	0	0.062	0.019	56.404	0.000	0.000	0.000	0.000	0.000	0.000
108	A	249	ASP	-1	-0.785	-0.873	61.578	0.021	0.021	0.000	0.000	0.000	0.000
109	A	250	VAL	0	-0.021	0.001	65.290	0.000	0.000	0.000	0.000	0.000	0.000
110	A	251	GLU	-1	-0.928	-0.962	66.161	0.018	0.018	0.000	0.000	0.000	0.000
111	A	252	SER	0	-0.102	-0.062	68.326	0.000	0.000	0.000	0.000	0.000	0.000
112	A	253	GLN	0	0.034	0.053	64.838	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	254	THR	0	-0.018	-0.005	63.955	0.001	0.001	0.000	0.000	0.000	0.000
114	A	255	LYS	1	0.856	0.912	56.594	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	256	LEU	0	-0.039	-0.007	61.409	0.000	0.000	0.000	0.000	0.000	0.000
116	A	257	ARG	1	0.804	0.886	58.365	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	258	THR	0	0.026	-0.001	53.125	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	259	MET	0	-0.091	-0.032	53.849	0.001	0.001	0.000	0.000	0.000	0.000
119	A	260	ALA	0	0.056	0.029	49.084	0.001	0.001	0.000	0.000	0.000	0.000
120	A	261	GLY	0	0.017	-0.012	47.519	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	262	HIS	0	-0.047	-0.016	45.042	0.005	0.005	0.000	0.000	0.000	0.000
122	A	263	GLN	0	-0.025	-0.023	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	264	ALA	0	-0.006	-0.006	39.423	0.003	0.003	0.000	0.000	0.000	0.000
124	A	265	ARG	1	0.842	0.919	39.553	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	266	VAL	0	-0.023	0.004	43.295	0.002	0.002	0.000	0.000	0.000	0.000
126	A	267	GLY	0	0.070	0.042	45.613	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	268	CYS	0	-0.064	-0.003	46.504	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	269	LEU	0	0.015	0.017	49.381	0.002	0.002	0.000	0.000	0.000	0.000
129	A	270	SER	0	0.003	0.001	52.743	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	271	TRP	0	0.005	0.011	55.580	0.002	0.002	0.000	0.000	0.000	0.000
131	A	272	ASN	0	-0.047	-0.016	58.972	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	273	ARG	1	0.943	0.968	60.923	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	274	HIS	0	0.028	0.010	63.143	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	275	VAL	0	-0.029	-0.015	57.727	0.001	0.001	0.000	0.000	0.000	0.000
135	A	276	LEU	0	0.014	0.026	55.021	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	277	SER	0	-0.035	-0.045	52.920	0.001	0.001	0.000	0.000	0.000	0.000
137	A	278	SER	0	0.008	-0.010	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	279	GLY	0	0.051	0.021	47.143	0.002	0.002	0.000	0.000	0.000	0.000
139	A	280	SER	0	0.038	0.016	43.085	0.000	0.000	0.000	0.000	0.000	0.000
140	A	281	ARG	1	0.981	0.987	34.777	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	282	SER	0	-0.037	-0.029	38.559	0.002	0.002	0.000	0.000	0.000	0.000
142	A	283	GLY	0	0.020	0.023	39.139	0.004	0.004	0.000	0.000	0.000	0.000
143	A	284	ALA	0	-0.049	-0.019	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	285	ILE	0	0.006	-0.009	44.054	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	286	HIS	0	-0.024	-0.007	46.010	0.001	0.001	0.000	0.000	0.000	0.000
146	A	287	HIS	0	0.043	0.041	50.290	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	288	HIS	0	0.031	0.021	51.542	0.002	0.002	0.000	0.000	0.000	0.000
148	A	289	ASP	-1	-0.778	-0.892	56.144	0.030	0.030	0.000	0.000	0.000	0.000
149	A	290	VAL	0	0.042	0.002	58.894	0.000	0.000	0.000	0.000	0.000	0.000
150	A	291	ARG	1	0.831	0.908	60.811	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	292	ILE	0	-0.029	0.005	59.926	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	293	ALA	0	0.029	0.014	60.484	0.001	0.001	0.000	0.000	0.000	0.000
153	A	294	ASN	0	-0.010	-0.012	55.557	0.001	0.001	0.000	0.000	0.000	0.000
154	A	295	HIS	0	0.073	0.038	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	296	GLN	0	-0.033	0.013	49.102	0.000	0.000	0.000	0.000	0.000	0.000
156	A	297	ILE	0	-0.004	-0.007	54.594	0.000	0.000	0.000	0.000	0.000	0.000
157	A	298	GLY	0	-0.001	-0.006	52.905	0.000	0.000	0.000	0.000	0.000	0.000
158	A	299	THR	0	-0.017	0.000	47.665	0.001	0.001	0.000	0.000	0.000	0.000
159	A	300	LEU	0	-0.037	-0.009	48.130	0.000	0.000	0.000	0.000	0.000	0.000
160	A	301	GLN	0	0.020	0.007	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	302	GLY	0	-0.008	-0.009	43.990	0.001	0.001	0.000	0.000	0.000	0.000
162	A	303	HIS	0	-0.008	0.037	41.231	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	304	SER	0	-0.016	0.003	35.800	0.003	0.003	0.000	0.000	0.000	0.000
164	A	305	SER	0	-0.012	-0.022	35.753	0.003	0.003	0.000	0.000	0.000	0.000
165	A	306	GLU	-1	-0.762	-0.862	37.694	0.046	0.046	0.000	0.000	0.000	0.000
166	A	307	VAL	0	-0.012	0.007	40.208	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	308	CYS	0	-0.092	-0.029	42.293	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	309	GLY	0	0.057	0.034	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	310	LEU	0	-0.018	-0.023	48.476	0.002	0.002	0.000	0.000	0.000	0.000
170	A	311	ALA	0	0.008	0.003	51.120	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	312	TRP	0	-0.011	-0.006	54.797	0.000	0.000	0.000	0.000	0.000	0.000
172	A	313	ARG	1	0.781	0.865	57.616	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	314	SER	0	0.028	0.016	60.371	0.001	0.001	0.000	0.000	0.000	0.000
174	A	315	ASP	-1	-0.764	-0.856	63.586	0.025	0.025	0.000	0.000	0.000	0.000
175	A	316	GLY	0	-0.025	-0.019	61.347	0.000	0.000	0.000	0.000	0.000	0.000
176	A	317	LEU	0	-0.065	-0.031	61.201	0.001	0.001	0.000	0.000	0.000	0.000
177	A	318	GLN	0	-0.062	-0.042	57.214	0.000	0.000	0.000	0.000	0.000	0.000
178	A	319	LEU	0	0.029	0.031	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	320	ALA	0	-0.022	-0.007	52.139	0.001	0.001	0.000	0.000	0.000	0.000
180	A	321	SER	0	-0.005	-0.042	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	322	GLY	0	0.026	0.014	46.234	0.000	0.000	0.000	0.000	0.000	0.000
182	A	323	GLY	0	0.054	0.026	42.469	0.000	0.000	0.000	0.000	0.000	0.000
183	A	324	ASN	0	0.032	-0.016	35.965	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	325	ASP	-1	-0.813	-0.896	37.250	0.057	0.057	0.000	0.000	0.000	0.000
185	A	326	ASN	0	-0.021	-0.010	36.982	0.000	0.000	0.000	0.000	0.000	0.000
186	A	327	VAL	0	-0.030	0.008	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	328	VAL	0	-0.006	-0.008	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	329	GLN	0	-0.001	0.009	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	330	ILE	0	-0.014	-0.008	48.400	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	331	TRP	0	0.059	0.026	46.891	0.001	0.001	0.000	0.000	0.000	0.000
191	A	332	ASP	-1	-0.810	-0.912	53.398	0.031	0.031	0.000	0.000	0.000	0.000
192	A	333	ALA	0	0.015	-0.003	56.042	0.001	0.001	0.000	0.000	0.000	0.000
193	A	334	ARG	1	0.838	0.910	57.478	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	335	SER	0	-0.054	-0.014	53.596	0.001	0.001	0.000	0.000	0.000	0.000
195	A	336	SER	0	0.056	0.024	50.144	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	337	ILE	0	-0.031	-0.011	49.525	0.002	0.002	0.000	0.000	0.000	0.000
197	A	338	PRO	0	0.026	0.014	47.019	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	339	LYS	1	0.844	0.935	50.269	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	340	PHE	0	-0.046	-0.041	50.798	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	341	THR	0	0.020	0.003	44.263	0.001	0.001	0.000	0.000	0.000	0.000
201	A	342	LYS	1	0.811	0.911	46.787	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	343	THR	0	0.084	0.025	41.362	0.000	0.000	0.000	0.000	0.000	0.000
203	A	344	ASN	0	-0.060	-0.033	42.278	0.001	0.001	0.000	0.000	0.000	0.000
204	A	345	HIS	0	-0.034	0.002	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	346	ASN	0	0.019	0.003	38.829	0.005	0.005	0.000	0.000	0.000	0.000
206	A	347	ALA	0	-0.065	-0.030	38.624	0.000	0.000	0.000	0.000	0.000	0.000
207	A	348	ALA	0	0.024	0.027	39.962	0.000	0.000	0.000	0.000	0.000	0.000
208	A	349	VAL	0	-0.024	-0.009	41.373	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	350	LYS	1	0.872	0.940	45.017	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	351	ALA	0	-0.011	0.020	46.692	0.000	0.000	0.000	0.000	0.000	0.000
211	A	352	VAL	0	0.009	-0.010	49.555	0.000	0.000	0.000	0.000	0.000	0.000
212	A	353	ALA	0	0.016	0.012	52.232	0.000	0.000	0.000	0.000	0.000	0.000
213	A	354	TRP	0	-0.001	-0.005	55.922	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	355	CYS	0	-0.055	-0.003	58.880	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	356	PRO	0	0.024	0.014	61.787	0.000	0.000	0.000	0.000	0.000	0.000
216	A	357	TRP	0	-0.035	-0.012	64.095	0.000	0.000	0.000	0.000	0.000	0.000
217	A	358	GLN	0	-0.011	-0.025	63.547	0.000	0.000	0.000	0.000	0.000	0.000
218	A	359	SER	0	0.053	0.028	63.438	0.000	0.000	0.000	0.000	0.000	0.000
219	A	360	ASN	0	-0.008	-0.010	60.928	0.001	0.001	0.000	0.000	0.000	0.000
220	A	361	LEU	0	-0.023	0.020	58.756	0.001	0.001	0.000	0.000	0.000	0.000
221	A	362	LEU	0	-0.008	0.002	52.732	0.000	0.000	0.000	0.000	0.000	0.000
222	A	363	ALA	0	0.002	0.003	54.645	0.000	0.000	0.000	0.000	0.000	0.000
223	A	364	THR	0	0.006	-0.020	49.256	0.001	0.001	0.000	0.000	0.000	0.000
224	A	365	GLY	0	0.006	-0.006	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	366	GLY	0	0.025	0.033	44.871	0.002	0.002	0.000	0.000	0.000	0.000
226	A	367	GLY	0	0.037	0.010	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	368	THR	0	0.034	-0.020	39.294	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	369	MET	0	-0.009	-0.004	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	370	ASP	-1	-0.790	-0.867	39.377	0.027	0.027	0.000	0.000	0.000	0.000
230	A	371	LYS	1	0.896	0.965	42.505	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	372	GLN	0	0.000	0.025	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	373	ILE	0	0.023	0.008	47.984	0.002	0.002	0.000	0.000	0.000	0.000
233	A	374	HIS	0	-0.006	0.010	46.512	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	375	PHE	0	0.045	0.008	51.715	0.000	0.000	0.000	0.000	0.000	0.000
235	A	376	TRP	0	-0.006	-0.025	48.715	0.000	0.000	0.000	0.000	0.000	0.000
236	A	377	ASN	0	0.027	0.034	55.422	0.000	0.000	0.000	0.000	0.000	0.000
237	A	378	ALA	0	0.045	-0.003	56.416	0.001	0.001	0.000	0.000	0.000	0.000
238	A	379	ALA	0	-0.057	-0.032	57.475	0.001	0.001	0.000	0.000	0.000	0.000
239	A	380	THR	0	0.001	-0.020	58.575	0.001	0.001	0.000	0.000	0.000	0.000
240	A	381	GLY	0	0.032	0.036	54.463	0.001	0.001	0.000	0.000	0.000	0.000
241	A	382	ALA	0	-0.017	-0.010	53.583	0.001	0.001	0.000	0.000	0.000	0.000
242	A	383	ARG	1	0.954	0.979	49.417	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	384	VAL	0	-0.062	-0.041	54.200	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	385	ASN	0	0.009	-0.008	55.707	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	386	THR	0	-0.078	-0.056	50.814	0.001	0.001	0.000	0.000	0.000	0.000
246	A	387	VAL	0	-0.002	0.012	52.279	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	388	ASP	-1	-0.814	-0.894	48.416	0.013	0.013	0.000	0.000	0.000	0.000
248	A	389	ALA	0	-0.051	-0.047	49.517	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	390	GLY	0	0.019	0.019	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	SER	0	0.022	-0.006	46.181	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	392	GLN	0	-0.024	0.003	41.657	0.000	0.000	0.000	0.000	0.000	0.000
252	A	393	VAL	0	-0.003	0.001	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	394	THR	0	-0.046	-0.060	46.570	0.002	0.002	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.018	-0.013	48.706	0.001	0.001	0.000	0.000	0.000	0.000
255	A	396	LEU	0	0.023	-0.004	51.958	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	397	ILE	0	0.011	0.013	54.850	0.001	0.001	0.000	0.000	0.000	0.000
257	A	398	TRP	0	-0.007	-0.014	58.159	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	399	SER	0	0.007	-0.013	61.304	0.000	0.000	0.000	0.000	0.000	0.000
259	A	400	PRO	0	0.045	0.016	64.600	0.000	0.000	0.000	0.000	0.000	0.000
260	A	401	HIS	1	0.792	0.874	67.264	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	402	SER	0	-0.018	0.015	67.490	0.000	0.000	0.000	0.000	0.000	0.000
262	A	403	LYS	1	0.922	0.970	66.427	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	404	GLU	-1	-0.797	-0.906	63.473	0.010	0.010	0.000	0.000	0.000	0.000
264	A	405	ILE	0	-0.020	-0.011	56.930	0.001	0.001	0.000	0.000	0.000	0.000
265	A	406	MET	0	-0.013	0.007	58.687	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	407	SER	0	0.018	0.003	53.113	0.001	0.001	0.000	0.000	0.000	0.000
267	A	408	THR	0	0.007	0.029	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	409	HIS	0	0.024	0.018	49.181	0.001	0.001	0.000	0.000	0.000	0.000
269	A	410	GLY	0	0.044	0.002	45.837	0.000	0.000	0.000	0.000	0.000	0.000
270	A	411	PHE	0	-0.019	-0.001	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	412	PRO	0	-0.081	-0.059	44.174	0.002	0.002	0.000	0.000	0.000	0.000
272	A	413	ASP	-1	-0.816	-0.917	45.427	0.005	0.005	0.000	0.000	0.000	0.000
273	A	414	ASN	0	-0.033	0.012	47.571	0.001	0.001	0.000	0.000	0.000	0.000
274	A	415	ASN	0	0.025	0.006	50.285	0.000	0.000	0.000	0.000	0.000	0.000
275	A	416	LEU	0	-0.017	-0.006	53.429	0.002	0.002	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.046	-0.043	55.568	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	418	ILE	0	-0.039	-0.016	57.374	0.001	0.001	0.000	0.000	0.000	0.000
278	A	419	TRP	0	0.023	-0.005	53.963	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	420	SER	0	0.005	0.006	60.569	0.001	0.001	0.000	0.000	0.000	0.000
280	A	421	TYR	0	0.016	-0.004	58.918	0.000	0.000	0.000	0.000	0.000	0.000
281	A	422	SER	0	-0.014	-0.012	62.557	0.000	0.000	0.000	0.000	0.000	0.000
282	A	423	SER	0	0.012	-0.015	62.371	0.000	0.000	0.000	0.000	0.000	0.000
283	A	424	SER	0	-0.006	0.002	62.114	0.001	0.001	0.000	0.000	0.000	0.000
284	A	425	GLY	0	0.027	0.031	59.760	0.000	0.000	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.054	-0.025	56.965	0.000	0.000	0.000	0.000	0.000	0.000
286	A	427	THR	0	-0.009	0.012	59.224	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	428	LYS	1	0.886	0.953	54.107	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.063	-0.025	59.936	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.004	-0.013	61.345	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	431	ASP	-1	-0.811	-0.890	55.792	0.009	0.009	0.000	0.000	0.000	0.000
291	A	432	ILE	0	-0.030	-0.013	57.975	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	433	PRO	0	0.051	0.034	54.826	0.001	0.001	0.000	0.000	0.000	0.000
293	A	434	ALA	0	0.005	-0.004	54.902	0.000	0.000	0.000	0.000	0.000	0.000
294	A	435	HIS	0	-0.049	-0.026	52.596	0.001	0.001	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.887	-0.930	51.402	0.004	0.004	0.000	0.000	0.000	0.000
296	A	437	THR	0	-0.064	-0.039	47.189	0.000	0.000	0.000	0.000	0.000	0.000
297	A	438	ARG	1	0.838	0.924	41.842	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	439	VAL	0	0.022	0.016	47.972	0.000	0.000	0.000	0.000	0.000	0.000
299	A	440	LEU	0	-0.050	0.011	45.224	0.001	0.001	0.000	0.000	0.000	0.000
300	A	441	TYR	0	-0.009	-0.025	47.520	0.002	0.002	0.000	0.000	0.000	0.000
301	A	442	SER	0	-0.026	-0.037	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	443	ALA	0	0.030	0.031	55.730	0.001	0.001	0.000	0.000	0.000	0.000
303	A	444	LEU	0	-0.048	-0.018	58.822	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	445	SER	0	0.039	0.002	62.180	0.001	0.001	0.000	0.000	0.000	0.000
305	A	446	PRO	0	0.081	0.058	65.521	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	ASP	-1	-0.848	-0.898	67.524	0.012	0.012	0.000	0.000	0.000	0.000
307	A	448	GLY	0	-0.022	-0.025	66.454	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	449	ARG	1	0.867	0.932	67.279	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	450	ILE	0	0.022	0.011	64.710	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	451	LEU	0	-0.007	0.012	58.245	0.001	0.001	0.000	0.000	0.000	0.000
311	A	452	SER	0	-0.035	-0.007	60.002	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	453	THR	0	-0.012	-0.039	55.475	0.001	0.001	0.000	0.000	0.000	0.000
313	A	454	ALA	0	0.039	0.015	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	455	ALA	0	-0.047	-0.020	50.499	0.001	0.001	0.000	0.000	0.000	0.000
315	A	456	SER	0	0.004	-0.011	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	457	ASP	-1	-0.780	-0.889	49.351	0.009	0.009	0.000	0.000	0.000	0.000
317	A	458	GLU	-1	-0.849	-0.921	51.316	0.011	0.011	0.000	0.000	0.000	0.000
318	A	459	ASN	0	-0.014	0.018	53.642	0.000	0.000	0.000	0.000	0.000	0.000
319	A	460	LEU	0	0.003	-0.004	55.864	0.001	0.001	0.000	0.000	0.000	0.000
320	A	461	LYS	1	0.859	0.926	57.058	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	462	PHE	0	0.008	0.001	60.294	0.001	0.001	0.000	0.000	0.000	0.000
322	A	463	TRP	0	-0.005	-0.021	58.413	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	464	ARG	1	0.874	0.926	63.962	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	465	VAL	0	-0.012	-0.015	62.743	0.000	0.000	0.000	0.000	0.000	0.000
325	A	466	TYR	0	-0.083	-0.046	66.023	0.000	0.000	0.000	0.000	0.000	0.000
326	A	467	ASP	-1	-0.932	-0.967	69.284	0.008	0.008	0.000	0.000	0.000	0.000

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