FMO DATABASE

FMODB ID: 5Q35Z

Calculation Name: 5A5T-F-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A5T

Chain ID: F

ChEMBL ID:

UniProt ID: G1ST95

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2939389.195158
FMO2-HF: Nuclear repulsion	2832780.98612
FMO2-HF: Total energy	-106608.209037
FMO2-MP2: Total energy	-106915.075001

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(F:106:PHE)

Summations of interaction energy for fragment #1(F:106:PHE)

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.
-65.644	-58.763	3.264	-3.53	-6.614	-0.036

Interaction energy analysis for fragmet #1(F:106:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.911

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	F	108	GLY	0	0.072	0.045	2.529	-10.699	-8.412	1.334	-1.483	-2.138	-0.012
4	F	109	GLY	0	0.042	0.029	3.886	-3.777	-3.361	0.001	-0.119	-0.297	-0.001
5	F	110	ARG	1	0.916	0.957	3.002	29.009	29.928	0.082	-0.179	-0.822	0.000
6	F	111	VAL	0	-0.056	-0.027	5.127	2.551	2.597	-0.001	-0.002	-0.043	0.000
42	F	147	HIS	0	-0.057	-0.041	2.557	-9.444	-6.290	1.849	-1.746	-3.258	-0.023
43	F	148	SER	0	-0.045	-0.015	5.343	2.190	2.249	-0.001	-0.001	-0.056	0.000
7	F	112	VAL	0	0.043	0.012	8.376	-0.663	-0.663	0.000	0.000	0.000	0.000
8	F	113	ARG	1	0.787	0.876	11.200	21.859	21.859	0.000	0.000	0.000	0.000
9	F	114	LEU	0	0.062	0.037	14.653	0.238	0.238	0.000	0.000	0.000	0.000
10	F	115	HIS	0	-0.019	-0.042	17.761	-0.344	-0.344	0.000	0.000	0.000	0.000
11	F	116	PRO	0	0.016	0.013	21.314	0.032	0.032	0.000	0.000	0.000	0.000
12	F	117	VAL	0	0.033	0.014	24.620	0.268	0.268	0.000	0.000	0.000	0.000
13	F	118	ILE	0	-0.006	0.013	20.596	0.203	0.203	0.000	0.000	0.000	0.000
14	F	119	LEU	0	-0.008	-0.011	20.933	0.041	0.041	0.000	0.000	0.000	0.000
15	F	120	ALA	0	0.002	0.001	24.538	0.277	0.277	0.000	0.000	0.000	0.000
16	F	121	SER	0	0.023	0.014	26.366	0.403	0.403	0.000	0.000	0.000	0.000
17	F	122	ILE	0	-0.026	0.005	22.627	0.179	0.179	0.000	0.000	0.000	0.000
18	F	123	VAL	0	-0.005	-0.008	27.320	0.265	0.265	0.000	0.000	0.000	0.000
19	F	124	ASP	-1	-0.869	-0.913	30.062	-8.198	-8.198	0.000	0.000	0.000	0.000
20	F	125	SER	0	-0.032	-0.037	29.838	0.255	0.255	0.000	0.000	0.000	0.000
21	F	126	TYR	0	-0.068	-0.013	30.516	0.122	0.122	0.000	0.000	0.000	0.000
22	F	127	GLU	-1	-0.814	-0.924	32.550	-7.861	-7.861	0.000	0.000	0.000	0.000
23	F	128	ARG	1	0.796	0.901	35.568	8.270	8.270	0.000	0.000	0.000	0.000
24	F	129	ARG	1	0.739	0.879	35.015	8.206	8.206	0.000	0.000	0.000	0.000
25	F	130	ASN	0	-0.003	-0.022	36.995	0.003	0.003	0.000	0.000	0.000	0.000
26	F	131	GLU	-1	-0.896	-0.951	37.759	-7.213	-7.213	0.000	0.000	0.000	0.000
27	F	132	GLY	0	0.037	0.034	34.653	-0.072	-0.072	0.000	0.000	0.000	0.000
28	F	133	ALA	0	-0.019	-0.026	34.498	-0.097	-0.097	0.000	0.000	0.000	0.000
29	F	134	ALA	0	0.002	-0.001	33.303	-0.012	-0.012	0.000	0.000	0.000	0.000
30	F	135	ARG	1	0.760	0.867	25.092	10.439	10.439	0.000	0.000	0.000	0.000
31	F	136	VAL	0	0.008	0.013	29.089	0.196	0.196	0.000	0.000	0.000	0.000
32	F	137	ILE	0	0.007	0.006	25.176	-0.370	-0.370	0.000	0.000	0.000	0.000
33	F	138	GLY	0	0.046	0.026	25.170	0.421	0.421	0.000	0.000	0.000	0.000
34	F	139	THR	0	-0.022	0.004	22.898	-0.502	-0.502	0.000	0.000	0.000	0.000
35	F	140	LEU	0	-0.014	-0.012	16.643	0.316	0.316	0.000	0.000	0.000	0.000
36	F	141	LEU	0	0.011	-0.007	20.388	-0.373	-0.373	0.000	0.000	0.000	0.000
37	F	142	GLY	0	0.021	0.010	18.696	0.131	0.131	0.000	0.000	0.000	0.000
38	F	143	THR	0	0.002	0.003	15.970	-0.206	-0.206	0.000	0.000	0.000	0.000
39	F	144	VAL	0	0.024	0.008	10.839	-0.500	-0.500	0.000	0.000	0.000	0.000
40	F	145	ASP	-1	-0.766	-0.861	10.704	-26.082	-26.082	0.000	0.000	0.000	0.000
41	F	146	LYS	1	0.807	0.890	6.100	26.848	26.848	0.000	0.000	0.000	0.000
44	F	149	VAL	0	0.006	0.012	9.014	-0.613	-0.613	0.000	0.000	0.000	0.000
45	F	150	GLU	-1	-0.806	-0.889	11.908	-19.840	-19.840	0.000	0.000	0.000	0.000
46	F	151	VAL	0	-0.005	-0.005	15.427	0.252	0.252	0.000	0.000	0.000	0.000
47	F	152	THR	0	-0.046	-0.067	17.812	0.164	0.164	0.000	0.000	0.000	0.000
48	F	153	ASN	0	0.001	-0.012	21.302	0.699	0.699	0.000	0.000	0.000	0.000
49	F	154	CYS	0	-0.098	-0.043	22.191	-0.511	-0.511	0.000	0.000	0.000	0.000
50	F	155	PHE	0	0.042	0.021	24.279	0.436	0.436	0.000	0.000	0.000	0.000
51	F	156	SER	0	0.039	0.011	26.956	-0.334	-0.334	0.000	0.000	0.000	0.000
52	F	157	VAL	0	-0.058	-0.017	28.439	0.118	0.118	0.000	0.000	0.000	0.000
53	F	158	PRO	0	0.003	0.003	30.922	0.050	0.050	0.000	0.000	0.000	0.000
54	F	159	HIS	0	-0.008	-0.024	27.392	-0.389	-0.389	0.000	0.000	0.000	0.000
55	F	160	ASN	0	-0.004	0.000	31.974	0.239	0.239	0.000	0.000	0.000	0.000
56	F	161	GLU	-1	-0.776	-0.859	27.261	-11.017	-11.017	0.000	0.000	0.000	0.000
57	F	162	SER	0	-0.041	-0.019	31.447	0.200	0.200	0.000	0.000	0.000	0.000
58	F	163	GLU	-1	-0.930	-0.952	32.848	-8.657	-8.657	0.000	0.000	0.000	0.000
59	F	164	ASP	-1	-0.941	-0.967	31.495	-9.244	-9.244	0.000	0.000	0.000	0.000
60	F	165	GLU	-1	-0.855	-0.932	33.070	-8.020	-8.020	0.000	0.000	0.000	0.000
61	F	166	VAL	0	-0.025	-0.016	27.827	-0.233	-0.233	0.000	0.000	0.000	0.000
62	F	167	ALA	0	-0.042	-0.002	31.152	0.139	0.139	0.000	0.000	0.000	0.000
63	F	168	VAL	0	0.021	-0.001	27.277	-0.223	-0.223	0.000	0.000	0.000	0.000
64	F	169	ASP	-1	-0.841	-0.904	30.667	-8.785	-8.785	0.000	0.000	0.000	0.000
65	F	170	MET	0	0.007	-0.008	26.458	-0.238	-0.238	0.000	0.000	0.000	0.000
66	F	171	GLU	-1	-0.796	-0.872	30.773	-9.774	-9.774	0.000	0.000	0.000	0.000
67	F	172	PHE	0	-0.004	-0.009	31.888	0.029	0.029	0.000	0.000	0.000	0.000
68	F	173	ALA	0	-0.002	-0.006	28.107	-0.073	-0.073	0.000	0.000	0.000	0.000
69	F	174	LYS	1	0.796	0.901	29.418	10.255	10.255	0.000	0.000	0.000	0.000
70	F	175	ASN	0	0.034	0.015	30.577	-0.228	-0.228	0.000	0.000	0.000	0.000
71	F	176	MET	0	-0.027	0.006	26.958	-0.031	-0.031	0.000	0.000	0.000	0.000
72	F	177	TYR	0	0.027	0.000	23.915	-0.265	-0.265	0.000	0.000	0.000	0.000
73	F	178	GLU	-1	-0.970	-0.978	28.602	-9.212	-9.212	0.000	0.000	0.000	0.000
74	F	179	LEU	0	0.012	-0.003	31.190	0.036	0.036	0.000	0.000	0.000	0.000
75	F	180	HIS	0	0.004	0.000	26.042	-0.128	-0.128	0.000	0.000	0.000	0.000
76	F	181	LYS	1	0.779	0.879	23.315	12.815	12.815	0.000	0.000	0.000	0.000
77	F	182	LYS	1	0.928	0.965	28.630	8.667	8.667	0.000	0.000	0.000	0.000
78	F	183	VAL	0	-0.054	-0.020	30.626	0.212	0.212	0.000	0.000	0.000	0.000
79	F	184	SER	0	-0.032	-0.046	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
80	F	185	PRO	0	0.032	0.021	27.179	-0.219	-0.219	0.000	0.000	0.000	0.000
81	F	186	ASN	0	-0.047	-0.011	22.482	-0.654	-0.654	0.000	0.000	0.000	0.000
82	F	187	GLU	-1	-0.773	-0.838	21.649	-13.143	-13.143	0.000	0.000	0.000	0.000
83	F	188	LEU	0	-0.019	0.011	18.084	0.420	0.420	0.000	0.000	0.000	0.000
84	F	189	ILE	0	0.049	0.012	20.258	-0.109	-0.109	0.000	0.000	0.000	0.000
85	F	190	LEU	0	-0.056	-0.014	14.884	-0.767	-0.767	0.000	0.000	0.000	0.000
86	F	191	GLY	0	0.027	0.008	16.297	-0.965	-0.965	0.000	0.000	0.000	0.000
87	F	192	TRP	0	-0.015	0.008	18.407	0.652	0.652	0.000	0.000	0.000	0.000
88	F	193	TYR	0	-0.029	-0.029	19.541	-0.712	-0.712	0.000	0.000	0.000	0.000
89	F	194	ALA	0	0.053	0.020	21.754	0.397	0.397	0.000	0.000	0.000	0.000
90	F	195	THR	0	-0.007	0.007	23.565	-0.351	-0.351	0.000	0.000	0.000	0.000
91	F	196	GLY	0	0.000	0.013	24.861	-0.074	-0.074	0.000	0.000	0.000	0.000
92	F	197	HIS	0	0.017	0.004	23.866	0.471	0.471	0.000	0.000	0.000	0.000
93	F	198	ASP	-1	-0.751	-0.876	19.898	-12.691	-12.691	0.000	0.000	0.000	0.000
94	F	199	ILE	0	-0.029	-0.021	18.200	0.235	0.235	0.000	0.000	0.000	0.000
95	F	200	THR	0	0.039	0.026	21.960	0.080	0.080	0.000	0.000	0.000	0.000
96	F	201	GLU	-1	-0.914	-0.947	24.271	-10.922	-10.922	0.000	0.000	0.000	0.000
97	F	202	HIS	0	0.025	-0.006	25.668	-0.318	-0.318	0.000	0.000	0.000	0.000
98	F	203	SER	0	-0.039	-0.035	21.626	-0.188	-0.188	0.000	0.000	0.000	0.000
99	F	204	VAL	0	-0.028	-0.007	23.244	-0.337	-0.337	0.000	0.000	0.000	0.000
100	F	205	LEU	0	0.019	0.007	24.208	-0.184	-0.184	0.000	0.000	0.000	0.000
101	F	206	ILE	0	-0.010	0.009	23.418	-0.001	-0.001	0.000	0.000	0.000	0.000
102	F	207	HIS	0	-0.076	-0.065	17.970	0.045	0.045	0.000	0.000	0.000	0.000
103	F	208	GLU	-1	-0.844	-0.931	22.423	-12.048	-12.048	0.000	0.000	0.000	0.000
104	F	209	TYR	0	-0.031	-0.035	25.584	0.143	0.143	0.000	0.000	0.000	0.000
105	F	210	TYR	0	-0.021	-0.030	18.222	0.294	0.294	0.000	0.000	0.000	0.000
106	F	211	SER	0	-0.073	-0.027	22.841	-0.506	-0.506	0.000	0.000	0.000	0.000
107	F	212	ARG	1	0.715	0.826	23.802	10.177	10.177	0.000	0.000	0.000	0.000
108	F	213	GLU	-1	-0.778	-0.881	24.296	-10.870	-10.870	0.000	0.000	0.000	0.000
109	F	214	ALA	0	-0.016	0.003	21.796	-0.224	-0.224	0.000	0.000	0.000	0.000
110	F	215	PRO	0	-0.018	0.014	18.550	-0.905	-0.905	0.000	0.000	0.000	0.000
111	F	216	ASN	0	-0.033	-0.026	13.588	-0.299	-0.299	0.000	0.000	0.000	0.000
112	F	217	PRO	0	-0.007	0.018	15.645	0.307	0.307	0.000	0.000	0.000	0.000
113	F	218	ILE	0	0.016	-0.009	12.207	-0.899	-0.899	0.000	0.000	0.000	0.000
114	F	219	HIS	0	0.008	0.006	14.721	0.751	0.751	0.000	0.000	0.000	0.000
115	F	220	LEU	0	-0.020	-0.012	15.669	-0.622	-0.622	0.000	0.000	0.000	0.000
116	F	221	THR	0	-0.007	-0.004	18.198	0.508	0.508	0.000	0.000	0.000	0.000
117	F	222	VAL	0	0.002	-0.002	20.520	-0.262	-0.262	0.000	0.000	0.000	0.000
118	F	223	ASP	-1	-0.830	-0.927	23.207	-10.407	-10.407	0.000	0.000	0.000	0.000
119	F	224	THR	0	0.012	-0.010	24.958	0.158	0.158	0.000	0.000	0.000	0.000
120	F	225	SER	0	-0.015	0.009	27.971	0.409	0.409	0.000	0.000	0.000	0.000
121	F	226	LEU	0	0.042	0.032	29.590	-0.105	-0.105	0.000	0.000	0.000	0.000
122	F	227	GLN	0	-0.058	-0.047	28.516	0.078	0.078	0.000	0.000	0.000	0.000
123	F	228	ASN	0	0.017	0.001	27.605	-0.149	-0.149	0.000	0.000	0.000	0.000
124	F	229	GLY	0	0.010	0.016	24.535	-0.242	-0.242	0.000	0.000	0.000	0.000
125	F	230	ARG	1	0.803	0.907	23.160	10.158	10.158	0.000	0.000	0.000	0.000
126	F	231	MET	0	-0.022	0.001	17.864	0.307	0.307	0.000	0.000	0.000	0.000
127	F	232	SER	0	0.044	0.011	21.441	-0.257	-0.257	0.000	0.000	0.000	0.000
128	F	233	ILE	0	0.019	0.009	18.344	0.163	0.163	0.000	0.000	0.000	0.000
129	F	234	LYS	1	0.785	0.885	16.497	11.711	11.711	0.000	0.000	0.000	0.000
130	F	235	ALA	0	0.027	0.014	12.756	0.269	0.269	0.000	0.000	0.000	0.000
131	F	236	TYR	0	-0.059	-0.038	12.126	-0.822	-0.822	0.000	0.000	0.000	0.000
132	F	237	VAL	0	0.011	0.017	9.058	-0.090	-0.090	0.000	0.000	0.000	0.000
133	F	238	SER	0	0.064	0.053	12.327	-0.361	-0.361	0.000	0.000	0.000	0.000
134	F	239	THR	0	-0.052	-0.036	11.763	-2.073	-2.073	0.000	0.000	0.000	0.000
135	F	240	SER	0	-0.003	0.000	13.971	0.574	0.574	0.000	0.000	0.000	0.000
136	F	241	MET	0	-0.009	-0.009	15.919	0.184	0.184	0.000	0.000	0.000	0.000
137	F	242	GLY	0	-0.012	-0.006	18.487	-0.334	-0.334	0.000	0.000	0.000	0.000
138	F	243	VAL	0	0.072	0.022	20.996	-0.130	-0.130	0.000	0.000	0.000	0.000
139	F	244	PRO	0	-0.017	-0.006	23.419	0.554	0.554	0.000	0.000	0.000	0.000
140	F	245	GLY	0	-0.022	0.000	26.005	0.425	0.425	0.000	0.000	0.000	0.000
141	F	246	ARG	1	0.874	0.930	27.515	10.482	10.482	0.000	0.000	0.000	0.000
142	F	247	THR	0	0.081	0.033	26.557	0.338	0.338	0.000	0.000	0.000	0.000
143	F	248	MET	0	0.004	0.016	20.708	-0.774	-0.774	0.000	0.000	0.000	0.000
144	F	249	GLY	0	0.054	0.042	22.347	-0.019	-0.019	0.000	0.000	0.000	0.000
145	F	250	VAL	0	-0.040	-0.019	18.000	-0.743	-0.743	0.000	0.000	0.000	0.000
146	F	251	MET	0	0.017	0.022	16.037	0.388	0.388	0.000	0.000	0.000	0.000
147	F	252	PHE	0	0.023	-0.006	14.415	-0.634	-0.634	0.000	0.000	0.000	0.000
148	F	253	THR	0	-0.015	-0.008	7.831	-0.068	-0.068	0.000	0.000	0.000	0.000
149	F	254	PRO	0	-0.014	-0.007	9.766	-0.090	-0.090	0.000	0.000	0.000	0.000
150	F	255	LEU	0	-0.041	-0.024	7.293	-2.424	-2.424	0.000	0.000	0.000	0.000
151	F	256	THR	0	-0.050	-0.034	8.352	1.672	1.672	0.000	0.000	0.000	0.000
152	F	257	VAL	0	0.039	0.031	10.583	-0.709	-0.709	0.000	0.000	0.000	0.000
153	F	258	LYS	1	0.909	0.950	10.803	20.064	20.064	0.000	0.000	0.000	0.000
154	F	259	TYR	0	0.012	0.012	15.327	0.063	0.063	0.000	0.000	0.000	0.000
155	F	260	ALA	0	-0.026	-0.024	16.310	-0.150	-0.150	0.000	0.000	0.000	0.000
156	F	261	TYR	0	0.089	0.048	17.957	-0.489	-0.489	0.000	0.000	0.000	0.000
157	F	262	TYR	0	0.043	0.024	20.786	0.208	0.208	0.000	0.000	0.000	0.000
158	F	263	ASP	-1	-0.775	-0.879	24.430	-11.798	-11.798	0.000	0.000	0.000	0.000
159	F	264	THR	0	-0.002	-0.002	26.194	0.181	0.181	0.000	0.000	0.000	0.000
160	F	265	GLU	-1	-0.778	-0.870	24.891	-11.298	-11.298	0.000	0.000	0.000	0.000
161	F	266	ARG	1	0.777	0.859	22.296	12.419	12.419	0.000	0.000	0.000	0.000
162	F	267	ILE	0	0.010	0.007	26.700	0.199	0.199	0.000	0.000	0.000	0.000
163	F	268	GLY	0	0.022	0.013	30.284	0.282	0.282	0.000	0.000	0.000	0.000
164	F	269	VAL	0	0.002	-0.014	26.158	0.224	0.224	0.000	0.000	0.000	0.000
165	F	270	ASP	-1	-0.831	-0.898	29.573	-8.897	-8.897	0.000	0.000	0.000	0.000
166	F	271	LEU	0	0.024	0.010	30.751	0.250	0.250	0.000	0.000	0.000	0.000
167	F	272	ILE	0	0.008	0.013	31.570	0.252	0.252	0.000	0.000	0.000	0.000
168	F	273	MET	0	-0.003	-0.006	26.382	0.140	0.140	0.000	0.000	0.000	0.000
169	F	274	LYS	1	0.815	0.915	32.447	8.878	8.878	0.000	0.000	0.000	0.000
170	F	275	THR	0	-0.023	-0.033	35.967	0.260	0.260	0.000	0.000	0.000	0.000
171	F	276	CYS	0	-0.088	-0.047	34.052	0.108	0.108	0.000	0.000	0.000	0.000
172	F	277	PHE	0	-0.053	0.001	36.174	0.071	0.071	0.000	0.000	0.000	0.000
173	F	278	SER	0	0.040	-0.002	37.743	0.223	0.223	0.000	0.000	0.000	0.000
174	F	279	PRO	0	-0.038	-0.006	40.643	-0.065	-0.065	0.000	0.000	0.000	0.000
175	F	280	ASN	0	-0.038	-0.010	38.002	0.154	0.154	0.000	0.000	0.000	0.000
176	F	281	ARG	1	0.993	0.971	41.412	6.286	6.286	0.000	0.000	0.000	0.000
177	F	282	VAL	0	0.036	0.016	40.119	0.067	0.067	0.000	0.000	0.000	0.000
178	F	283	ILE	0	-0.020	-0.013	42.632	0.006	0.006	0.000	0.000	0.000	0.000
179	F	284	GLY	0	0.028	0.029	44.809	0.104	0.104	0.000	0.000	0.000	0.000
180	F	285	LEU	0	0.009	0.005	39.426	-0.004	-0.004	0.000	0.000	0.000	0.000
181	F	286	SER	0	0.037	0.020	41.496	-0.166	-0.166	0.000	0.000	0.000	0.000
182	F	287	SER	0	0.031	0.013	43.369	-0.003	-0.003	0.000	0.000	0.000	0.000
183	F	288	ASP	-1	-0.899	-0.952	41.492	-6.854	-6.854	0.000	0.000	0.000	0.000
184	F	289	LEU	0	-0.003	-0.001	37.137	-0.068	-0.068	0.000	0.000	0.000	0.000
185	F	290	GLN	0	-0.006	-0.012	40.421	-0.051	-0.051	0.000	0.000	0.000	0.000
186	F	291	GLN	0	-0.011	0.002	43.278	0.096	0.096	0.000	0.000	0.000	0.000
187	F	292	VAL	0	0.006	0.009	36.777	-0.009	-0.009	0.000	0.000	0.000	0.000
188	F	293	GLY	0	0.024	0.026	39.464	-0.102	-0.102	0.000	0.000	0.000	0.000
189	F	294	GLY	0	0.023	0.008	40.442	-0.007	-0.007	0.000	0.000	0.000	0.000
190	F	295	ALA	0	-0.025	-0.018	40.963	0.051	0.051	0.000	0.000	0.000	0.000
191	F	296	SER	0	-0.003	-0.014	37.475	-0.092	-0.092	0.000	0.000	0.000	0.000
192	F	297	ALA	0	-0.001	0.004	39.332	-0.051	-0.051	0.000	0.000	0.000	0.000
193	F	298	ARG	1	0.943	0.962	41.215	6.918	6.918	0.000	0.000	0.000	0.000
194	F	299	ILE	0	-0.036	-0.016	37.474	0.058	0.058	0.000	0.000	0.000	0.000
195	F	300	GLN	0	-0.002	0.003	39.005	-0.208	-0.208	0.000	0.000	0.000	0.000
196	F	301	ASP	-1	-0.883	-0.932	40.195	-6.641	-6.641	0.000	0.000	0.000	0.000
197	F	302	ALA	0	-0.025	-0.004	42.441	0.062	0.062	0.000	0.000	0.000	0.000
198	F	303	LEU	0	-0.013	-0.007	35.598	0.006	0.006	0.000	0.000	0.000	0.000
199	F	304	SER	0	-0.008	-0.016	40.162	-0.072	-0.072	0.000	0.000	0.000	0.000
200	F	305	THR	0	-0.018	-0.019	41.714	0.089	0.089	0.000	0.000	0.000	0.000
201	F	306	VAL	0	-0.023	-0.017	40.486	0.075	0.075	0.000	0.000	0.000	0.000
202	F	307	LEU	0	-0.051	-0.031	36.518	-0.045	-0.045	0.000	0.000	0.000	0.000
203	F	308	GLN	0	-0.001	0.010	40.632	-0.080	-0.080	0.000	0.000	0.000	0.000
204	F	309	TYR	0	0.054	0.029	43.949	0.041	0.041	0.000	0.000	0.000	0.000
205	F	310	ALA	0	-0.014	-0.014	41.322	0.067	0.067	0.000	0.000	0.000	0.000
206	F	311	GLU	-1	-0.900	-0.943	41.779	-7.049	-7.049	0.000	0.000	0.000	0.000
207	F	312	ASP	-1	-0.908	-0.955	44.156	-6.136	-6.136	0.000	0.000	0.000	0.000
208	F	313	VAL	0	-0.088	-0.035	46.412	0.129	0.129	0.000	0.000	0.000	0.000
209	F	314	LEU	0	-0.060	-0.031	44.694	0.090	0.090	0.000	0.000	0.000	0.000
210	F	315	SER	0	-0.003	-0.004	41.509	-0.052	-0.052	0.000	0.000	0.000	0.000
211	F	316	GLY	0	0.047	0.020	39.527	-0.026	-0.026	0.000	0.000	0.000	0.000
212	F	317	LYS	1	0.843	0.917	38.066	7.171	7.171	0.000	0.000	0.000	0.000
213	F	318	VAL	0	0.009	0.015	34.310	-0.172	-0.172	0.000	0.000	0.000	0.000
214	F	319	SER	0	-0.029	-0.030	31.113	-0.084	-0.084	0.000	0.000	0.000	0.000
215	F	320	ALA	0	-0.061	-0.023	32.360	-0.270	-0.270	0.000	0.000	0.000	0.000
216	F	321	ASP	-1	-0.803	-0.883	35.165	-7.489	-7.489	0.000	0.000	0.000	0.000
217	F	322	ASN	0	0.006	-0.014	34.786	0.070	0.070	0.000	0.000	0.000	0.000
218	F	323	THR	0	-0.064	-0.040	30.831	-0.006	-0.006	0.000	0.000	0.000	0.000
219	F	324	VAL	0	0.058	0.032	33.399	-0.110	-0.110	0.000	0.000	0.000	0.000
220	F	325	GLY	0	0.036	0.029	36.026	0.095	0.095	0.000	0.000	0.000	0.000
221	F	326	ARG	1	0.935	0.959	31.314	9.297	9.297	0.000	0.000	0.000	0.000
222	F	327	PHE	0	-0.022	-0.009	29.325	-0.114	-0.114	0.000	0.000	0.000	0.000
223	F	328	LEU	0	0.040	0.021	35.020	0.035	0.035	0.000	0.000	0.000	0.000
224	F	329	MET	0	-0.024	-0.007	38.076	0.137	0.137	0.000	0.000	0.000	0.000
225	F	330	SER	0	-0.023	-0.007	33.110	0.065	0.065	0.000	0.000	0.000	0.000
226	F	331	LEU	0	0.016	0.023	36.230	-0.019	-0.019	0.000	0.000	0.000	0.000
227	F	332	VAL	0	0.046	0.017	38.390	0.071	0.071	0.000	0.000	0.000	0.000
228	F	333	ASN	0	-0.068	-0.038	38.817	0.011	0.011	0.000	0.000	0.000	0.000
229	F	334	GLN	0	-0.120	-0.062	34.757	-0.077	-0.077	0.000	0.000	0.000	0.000
230	F	335	VAL	0	-0.037	-0.011	39.970	0.114	0.114	0.000	0.000	0.000	0.000
231	F	336	PRO	0	0.026	0.011	42.727	-0.023	-0.023	0.000	0.000	0.000	0.000
232	F	337	LYS	1	0.987	0.989	42.137	7.293	7.293	0.000	0.000	0.000	0.000
233	F	338	ILE	0	-0.059	-0.039	44.790	0.122	0.122	0.000	0.000	0.000	0.000
234	F	339	VAL	0	0.012	-0.003	47.281	-0.007	-0.007	0.000	0.000	0.000	0.000
235	F	340	PRO	0	-0.009	0.007	50.782	0.070	0.070	0.000	0.000	0.000	0.000
236	F	341	ASP	-1	-0.813	-0.905	53.971	-5.519	-5.519	0.000	0.000	0.000	0.000
237	F	342	ASP	-1	-0.897	-0.928	54.260	-5.843	-5.843	0.000	0.000	0.000	0.000
238	F	343	PHE	0	0.001	-0.012	46.672	-0.062	-0.062	0.000	0.000	0.000	0.000
239	F	344	GLU	-1	-0.888	-0.948	52.474	-5.750	-5.750	0.000	0.000	0.000	0.000
240	F	345	THR	0	-0.003	-0.006	54.039	0.079	0.079	0.000	0.000	0.000	0.000
241	F	346	MET	0	-0.050	-0.010	48.963	0.020	0.020	0.000	0.000	0.000	0.000
242	F	347	LEU	0	-0.020	0.000	49.545	-0.021	-0.021	0.000	0.000	0.000	0.000
243	F	348	ASN	0	0.016	-0.016	52.518	0.026	0.026	0.000	0.000	0.000	0.000
244	F	349	SER	0	-0.037	-0.018	55.850	0.093	0.093	0.000	0.000	0.000	0.000
245	F	350	ASN	0	-0.005	-0.005	49.687	0.016	0.016	0.000	0.000	0.000	0.000
246	F	351	ILE	0	-0.019	-0.005	51.020	-0.036	-0.036	0.000	0.000	0.000	0.000
247	F	352	ASN	0	-0.046	-0.038	54.205	0.122	0.122	0.000	0.000	0.000	0.000
248	F	353	ASP	-1	-0.929	-0.949	54.058	-5.731	-5.731	0.000	0.000	0.000	0.000
249	F	354	LEU	0	0.028	0.006	49.556	0.001	0.001	0.000	0.000	0.000	0.000
250	F	355	LEU	0	-0.008	0.018	53.729	0.011	0.011	0.000	0.000	0.000	0.000
251	F	356	MET	0	0.019	0.015	56.834	0.102	0.102	0.000	0.000	0.000	0.000
252	F	357	VAL	0	0.006	-0.003	52.676	0.053	0.053	0.000	0.000	0.000	0.000
253	F	358	THR	0	-0.017	-0.022	54.386	-0.015	-0.015	0.000	0.000	0.000	0.000
254	F	359	TYR	0	-0.024	-0.011	56.095	0.072	0.072	0.000	0.000	0.000	0.000
255	F	360	LEU	0	0.027	0.007	58.023	0.068	0.068	0.000	0.000	0.000	0.000
256	F	361	ALA	0	0.019	0.020	55.329	0.031	0.031	0.000	0.000	0.000	0.000
257	F	362	ASN	0	-0.039	-0.027	57.333	0.071	0.071	0.000	0.000	0.000	0.000
258	F	363	LEU	0	-0.007	0.012	60.112	0.077	0.077	0.000	0.000	0.000	0.000
259	F	364	THR	0	-0.038	-0.032	58.594	0.036	0.036	0.000	0.000	0.000	0.000
260	F	365	GLN	0	0.007	0.005	56.837	-0.034	-0.034	0.000	0.000	0.000	0.000
261	F	366	SER	0	-0.007	-0.015	60.270	0.067	0.067	0.000	0.000	0.000	0.000
262	F	367	GLN	0	-0.040	-0.023	63.678	0.104	0.104	0.000	0.000	0.000	0.000
263	F	368	ILE	0	-0.002	-0.005	58.571	0.044	0.044	0.000	0.000	0.000	0.000
264	F	369	ALA	0	0.028	0.015	62.853	0.040	0.040	0.000	0.000	0.000	0.000
265	F	370	LEU	0	-0.015	-0.007	64.710	0.077	0.077	0.000	0.000	0.000	0.000
266	F	371	ASN	0	-0.037	-0.018	65.228	0.029	0.029	0.000	0.000	0.000	0.000
267	F	372	GLU	-1	-0.813	-0.881	63.421	-4.867	-4.867	0.000	0.000	0.000	0.000
268	F	373	LYS	1	0.805	0.866	65.091	4.859	4.859	0.000	0.000	0.000	0.000
269	F	374	LEU	0	-0.037	0.000	69.295	0.071	0.071	0.000	0.000	0.000	0.000
270	F	375	VAL	0	-0.060	-0.027	66.487	0.046	0.046	0.000	0.000	0.000	0.000
271	F	376	ASN	0	-0.099	-0.060	65.793	-0.054	-0.054	0.000	0.000	0.000	0.000
272	F	377	LEU	-1	-0.950	-0.950	69.835	-4.263	-4.263	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:106:PHE)