FMO DATABASE

FMODB ID: LZY29

Calculation Name: 4PDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PDP

Chain ID: A

ChEMBL ID:

UniProt ID: P22216

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3637627.062961
FMO2-HF: Nuclear repulsion	3531015.158593
FMO2-HF: Total energy	-106611.904368
FMO2-MP2: Total energy	-106923.05727

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:191:THR)

Summations of interaction energy for fragment #1(A:191:THR)

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.
-8.924	-4.719	0.17	-1.914	-2.461	0.007

Interaction energy analysis for fragmet #1(A:191:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.019

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	193	ILE	0	0.049	0.038	3.828	-1.928	0.009	-0.021	-0.989	-0.927	0.001
4	A	194	PHE	0	0.009	-0.006	6.410	-0.513	-0.513	0.000	0.000	0.000	0.000
5	A	195	LYS	1	0.916	0.972	4.127	-2.515	-2.243	-0.001	-0.090	-0.181	0.000
6	A	196	ASP	-1	-0.798	-0.867	6.504	1.440	1.440	0.000	0.000	0.000	0.000
7	A	197	PHE	0	-0.029	-0.015	9.144	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	198	SER	0	-0.032	-0.011	11.703	0.034	0.034	0.000	0.000	0.000	0.000
9	A	199	ILE	0	-0.031	-0.020	10.654	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	200	ILE	0	-0.005	0.003	14.843	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	210	ALA	0	0.037	0.028	18.114	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	211	THR	0	-0.064	-0.031	17.668	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	212	VAL	0	0.027	0.025	17.051	0.057	0.057	0.000	0.000	0.000	0.000
14	A	213	LYS	1	0.949	0.987	15.930	-0.426	-0.426	0.000	0.000	0.000	0.000
15	A	214	LYS	1	1.028	1.014	17.411	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	215	ALA	0	-0.010	-0.005	13.528	0.041	0.041	0.000	0.000	0.000	0.000
17	A	216	ILE	0	-0.010	0.005	15.522	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	217	GLU	-1	-0.738	-0.825	13.774	0.462	0.462	0.000	0.000	0.000	0.000
19	A	218	ARG	1	0.874	0.920	11.703	-0.748	-0.748	0.000	0.000	0.000	0.000
20	A	219	THR	0	-0.001	-0.001	13.870	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	220	THR	0	-0.052	-0.054	16.434	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	221	GLY	0	0.035	0.031	18.382	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	222	LYS	1	0.865	0.924	18.128	-0.305	-0.305	0.000	0.000	0.000	0.000
24	A	223	THR	0	-0.029	-0.021	17.959	0.041	0.041	0.000	0.000	0.000	0.000
25	A	224	PHE	0	-0.006	-0.007	15.462	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	225	SER	0	-0.045	-0.037	16.932	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	226	VAL	0	0.010	-0.001	11.381	0.059	0.059	0.000	0.000	0.000	0.000
28	A	227	LYS	1	0.888	0.944	14.443	-0.279	-0.279	0.000	0.000	0.000	0.000
29	A	228	ILE	0	-0.003	0.005	12.099	0.053	0.053	0.000	0.000	0.000	0.000
30	A	229	ILE	0	0.007	-0.017	13.042	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	230	SER	0	-0.003	0.000	13.206	0.029	0.029	0.000	0.000	0.000	0.000
32	A	231	LYS	1	0.850	0.922	9.537	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	232	ARG	1	0.846	0.926	14.545	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	233	LYS	1	0.858	0.897	17.601	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	234	VAL	0	0.069	0.029	19.367	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	235	ILE	0	0.040	0.013	21.592	0.016	0.016	0.000	0.000	0.000	0.000
37	A	236	GLY	0	0.079	0.064	21.746	0.016	0.016	0.000	0.000	0.000	0.000
38	A	237	ASN	0	-0.076	-0.051	17.919	0.029	0.029	0.000	0.000	0.000	0.000
39	A	238	MET	0	-0.012	-0.018	17.493	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	239	ASP	-1	-0.790	-0.888	16.955	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	240	GLY	0	0.041	0.027	18.923	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	241	VAL	0	-0.014	-0.009	14.207	0.013	0.013	0.000	0.000	0.000	0.000
43	A	242	THR	0	0.005	0.012	14.630	0.008	0.008	0.000	0.000	0.000	0.000
44	A	243	ARG	1	0.875	0.929	15.712	0.086	0.086	0.000	0.000	0.000	0.000
45	A	244	GLU	-1	-0.755	-0.890	17.093	0.160	0.160	0.000	0.000	0.000	0.000
46	A	245	LEU	0	0.003	-0.005	11.386	0.019	0.019	0.000	0.000	0.000	0.000
47	A	246	GLU	-1	-0.828	-0.887	15.307	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	247	VAL	0	0.011	0.003	17.910	0.005	0.005	0.000	0.000	0.000	0.000
49	A	248	LEU	0	-0.012	-0.020	17.541	0.006	0.006	0.000	0.000	0.000	0.000
50	A	249	GLN	0	-0.090	-0.039	14.350	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.791	0.887	18.167	0.043	0.043	0.000	0.000	0.000	0.000
52	A	251	LEU	0	-0.017	0.008	21.693	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	252	ASN	0	-0.038	-0.038	22.470	0.027	0.027	0.000	0.000	0.000	0.000
54	A	253	HIS	0	0.048	0.025	24.587	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	254	PRO	0	0.019	0.001	26.518	0.010	0.010	0.000	0.000	0.000	0.000
56	A	255	ARG	1	0.789	0.863	27.921	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	256	ILE	0	-0.028	-0.009	23.733	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	257	VAL	0	0.003	0.023	20.160	0.007	0.007	0.000	0.000	0.000	0.000
59	A	258	ARG	1	0.910	0.959	19.456	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	259	LEU	0	-0.008	-0.009	13.256	0.039	0.039	0.000	0.000	0.000	0.000
61	A	260	LYS	1	0.849	0.928	12.523	-0.475	-0.475	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.005	-0.005	9.567	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	262	PHE	0	0.009	-0.002	7.340	0.080	0.080	0.000	0.000	0.000	0.000
64	A	263	TYR	0	-0.054	-0.053	3.017	-1.607	-0.362	0.184	-0.583	-0.847	0.006
65	A	264	GLU	-1	-0.856	-0.926	3.557	-2.645	-2.307	0.004	-0.138	-0.203	0.001
66	A	265	ASP	-1	-0.781	-0.841	3.786	1.116	1.529	0.004	-0.114	-0.303	-0.001
67	A	266	THR	0	0.033	-0.011	6.072	-0.190	-0.190	0.000	0.000	0.000	0.000
68	A	267	GLU	-1	-0.802	-0.866	9.289	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	268	SER	0	-0.157	-0.105	9.617	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	269	TYR	0	-0.015	-0.015	8.231	0.122	0.122	0.000	0.000	0.000	0.000
71	A	270	TYR	0	-0.047	-0.047	6.991	-0.141	-0.141	0.000	0.000	0.000	0.000
72	A	271	MET	0	-0.001	0.003	9.276	0.111	0.111	0.000	0.000	0.000	0.000
73	A	272	VAL	0	-0.010	0.002	9.682	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	273	MET	0	-0.020	-0.016	12.363	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	274	GLU	-1	-0.752	-0.863	15.816	0.205	0.205	0.000	0.000	0.000	0.000
76	A	275	PHE	0	-0.021	-0.014	19.086	0.018	0.018	0.000	0.000	0.000	0.000
77	A	276	VAL	0	0.018	0.011	21.277	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.012	-0.013	24.915	0.006	0.006	0.000	0.000	0.000	0.000
79	A	278	GLY	0	0.036	0.029	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	279	GLY	0	-0.001	0.012	28.299	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.848	-0.932	28.401	0.113	0.113	0.000	0.000	0.000	0.000
82	A	281	LEU	0	0.018	-0.005	30.042	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	282	MET	0	-0.041	-0.003	32.715	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	283	ASP	-1	-0.901	-0.954	32.102	0.094	0.094	0.000	0.000	0.000	0.000
85	A	284	PHE	0	-0.015	-0.009	34.043	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	285	VAL	0	-0.010	-0.010	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.012	-0.001	37.039	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	287	ALA	0	0.010	0.019	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	288	HIS	1	0.789	0.887	37.477	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	289	GLY	0	0.027	0.018	41.684	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	290	ALA	0	0.012	0.014	42.072	0.003	0.003	0.000	0.000	0.000	0.000
92	A	291	VAL	0	-0.015	-0.008	39.197	0.001	0.001	0.000	0.000	0.000	0.000
93	A	292	GLY	0	0.031	0.014	42.651	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.733	-0.833	44.448	0.036	0.036	0.000	0.000	0.000	0.000
95	A	294	ASP	-1	-0.752	-0.871	45.304	0.041	0.041	0.000	0.000	0.000	0.000
96	A	295	ALA	0	0.011	0.005	40.694	0.001	0.001	0.000	0.000	0.000	0.000
97	A	296	GLY	0	0.016	0.008	40.439	0.003	0.003	0.000	0.000	0.000	0.000
98	A	297	ARG	1	0.845	0.948	41.091	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	298	GLU	-1	-0.746	-0.830	38.679	0.055	0.055	0.000	0.000	0.000	0.000
100	A	299	ILE	0	0.002	-0.004	35.539	0.002	0.002	0.000	0.000	0.000	0.000
101	A	300	SER	0	-0.008	-0.023	36.645	0.000	0.000	0.000	0.000	0.000	0.000
102	A	301	ARG	1	0.794	0.872	38.283	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	302	GLN	0	-0.042	-0.060	34.055	0.004	0.004	0.000	0.000	0.000	0.000
104	A	303	ILE	0	0.047	0.025	32.820	0.000	0.000	0.000	0.000	0.000	0.000
105	A	304	LEU	0	0.023	0.009	33.929	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	305	THR	0	-0.078	-0.049	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	306	ALA	0	0.016	0.015	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	307	ILE	0	0.028	0.006	31.346	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	308	LYS	1	0.955	0.971	33.244	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	309	TYR	0	0.010	0.016	26.837	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	310	ILE	0	0.046	0.031	27.666	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	311	HIS	0	-0.065	-0.032	30.045	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	312	SER	0	-0.112	-0.060	32.643	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	313	MET	0	-0.030	-0.005	26.104	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	314	GLY	0	-0.022	-0.002	29.669	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	315	ILE	0	-0.026	-0.025	25.359	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	316	SER	0	-0.006	0.000	29.107	0.004	0.004	0.000	0.000	0.000	0.000
118	A	317	HIS	0	-0.026	-0.023	25.826	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	318	ARG	1	0.872	0.916	27.611	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	319	ASP	-1	-0.808	-0.866	27.503	0.067	0.067	0.000	0.000	0.000	0.000
121	A	320	LEU	0	0.024	0.016	29.686	0.009	0.009	0.000	0.000	0.000	0.000
122	A	321	LYS	1	0.851	0.936	28.095	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	322	PRO	0	0.058	0.012	31.697	0.006	0.006	0.000	0.000	0.000	0.000
124	A	323	ASP	-1	-0.837	-0.929	30.126	0.080	0.080	0.000	0.000	0.000	0.000
125	A	324	ASN	0	-0.130	-0.068	26.801	0.021	0.021	0.000	0.000	0.000	0.000
126	A	325	ILE	0	-0.033	-0.017	27.956	0.002	0.002	0.000	0.000	0.000	0.000
127	A	326	LEU	0	0.000	-0.002	23.835	0.003	0.003	0.000	0.000	0.000	0.000
128	A	327	ILE	0	0.031	0.015	28.425	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	328	GLU	-1	-0.830	-0.902	28.022	0.128	0.128	0.000	0.000	0.000	0.000
130	A	329	GLN	0	-0.063	-0.036	29.791	0.009	0.009	0.000	0.000	0.000	0.000
131	A	330	ASP	-1	-0.860	-0.928	33.222	0.093	0.093	0.000	0.000	0.000	0.000
132	A	331	ASP	-1	-0.838	-0.960	36.600	0.063	0.063	0.000	0.000	0.000	0.000
133	A	332	PRO	0	-0.082	-0.040	37.266	0.004	0.004	0.000	0.000	0.000	0.000
134	A	333	VAL	0	0.003	0.023	36.074	0.004	0.004	0.000	0.000	0.000	0.000
135	A	334	LEU	0	-0.031	0.012	31.840	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	335	VAL	0	0.029	0.017	30.857	0.005	0.005	0.000	0.000	0.000	0.000
137	A	336	LYS	1	0.779	0.886	23.939	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	337	ILE	0	0.004	0.020	26.786	0.004	0.004	0.000	0.000	0.000	0.000
139	A	338	THR	0	0.007	-0.010	22.397	0.013	0.013	0.000	0.000	0.000	0.000
140	A	339	ALA	0	-0.013	-0.009	21.721	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	340	PHE	0	0.074	0.027	21.365	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	341	GLY	0	-0.053	-0.016	20.575	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	342	LEU	0	-0.016	-0.008	21.352	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	343	ALA	0	0.005	0.022	24.021	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	344	LYS	1	0.778	0.900	25.220	0.006	0.006	0.000	0.000	0.000	0.000
146	A	345	VAL	0	0.023	0.010	24.589	0.006	0.006	0.000	0.000	0.000	0.000
147	A	346	GLN	0	0.007	0.017	27.787	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	358	THR	0	0.053	0.023	32.937	0.000	0.000	0.000	0.000	0.000	0.000
149	A	359	LEU	0	-0.013	-0.032	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	360	ALA	0	-0.013	-0.003	37.778	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	361	TYR	0	0.012	0.007	34.450	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	362	VAL	0	-0.055	-0.012	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	363	ALA	0	0.061	0.030	38.272	0.000	0.000	0.000	0.000	0.000	0.000
154	A	364	PRO	0	0.012	-0.001	40.366	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	365	GLU	-1	-0.764	-0.868	40.627	0.007	0.007	0.000	0.000	0.000	0.000
156	A	366	VAL	0	-0.076	-0.029	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	367	ILE	0	-0.017	0.007	39.506	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	368	ARG	1	0.901	0.959	41.723	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	382	ARG	1	0.832	0.872	35.582	0.014	0.014	0.000	0.000	0.000	0.000
160	A	383	ASN	0	0.044	-0.022	32.624	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	384	GLU	-1	-0.748	-0.822	35.331	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	385	TYR	0	0.067	0.025	35.332	0.004	0.004	0.000	0.000	0.000	0.000
163	A	386	SER	0	-0.043	-0.010	33.232	0.001	0.001	0.000	0.000	0.000	0.000
164	A	387	SER	0	0.074	0.019	35.162	0.002	0.002	0.000	0.000	0.000	0.000
165	A	388	LEU	0	-0.002	0.009	36.185	0.004	0.004	0.000	0.000	0.000	0.000
166	A	389	VAL	0	0.013	0.026	35.337	0.002	0.002	0.000	0.000	0.000	0.000
167	A	390	ASP	-1	-0.765	-0.884	32.105	0.030	0.030	0.000	0.000	0.000	0.000
168	A	391	MET	0	-0.040	-0.017	35.221	0.005	0.005	0.000	0.000	0.000	0.000
169	A	392	TRP	0	0.042	0.031	38.481	0.001	0.001	0.000	0.000	0.000	0.000
170	A	393	SER	0	-0.019	-0.021	34.786	0.001	0.001	0.000	0.000	0.000	0.000
171	A	394	MET	0	-0.027	-0.006	36.496	0.005	0.005	0.000	0.000	0.000	0.000
172	A	395	GLY	0	0.054	0.016	37.632	0.002	0.002	0.000	0.000	0.000	0.000
173	A	396	CYS	0	-0.052	-0.028	38.802	0.000	0.000	0.000	0.000	0.000	0.000
174	A	397	LEU	0	-0.033	-0.012	34.087	0.002	0.002	0.000	0.000	0.000	0.000
175	A	398	VAL	0	0.009	0.001	38.156	0.002	0.002	0.000	0.000	0.000	0.000
176	A	399	TYR	0	0.013	-0.003	41.082	0.001	0.001	0.000	0.000	0.000	0.000
177	A	400	VAL	0	-0.007	-0.001	38.464	0.000	0.000	0.000	0.000	0.000	0.000
178	A	401	ILE	0	-0.032	-0.020	36.501	0.002	0.002	0.000	0.000	0.000	0.000
179	A	402	LEU	0	0.007	0.008	40.575	0.001	0.001	0.000	0.000	0.000	0.000
180	A	403	THR	0	-0.030	-0.016	43.904	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	404	GLY	0	-0.002	0.009	42.275	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	405	HIS	0	-0.068	-0.033	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	406	LEU	0	0.013	-0.003	39.158	0.001	0.001	0.000	0.000	0.000	0.000
184	A	407	PRO	0	0.022	0.025	41.941	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	408	PHE	0	-0.010	-0.026	42.863	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.050	-0.037	43.893	0.002	0.002	0.000	0.000	0.000	0.000
187	A	410	GLY	0	0.020	-0.011	45.783	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	411	SER	0	-0.002	0.019	46.241	0.001	0.001	0.000	0.000	0.000	0.000
189	A	412	THR	0	0.004	-0.012	46.226	0.001	0.001	0.000	0.000	0.000	0.000
190	A	413	GLN	0	0.071	0.019	40.753	0.000	0.000	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.768	-0.866	44.467	0.010	0.010	0.000	0.000	0.000	0.000
192	A	415	GLN	0	-0.004	0.004	47.602	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	416	LEU	0	0.033	0.028	41.089	0.000	0.000	0.000	0.000	0.000	0.000
194	A	417	TYR	0	-0.014	-0.028	40.786	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	418	LYS	1	0.833	0.920	45.759	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	419	GLN	0	-0.030	-0.009	47.589	0.000	0.000	0.000	0.000	0.000	0.000
197	A	420	ILE	0	0.050	0.023	41.882	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	421	GLY	0	-0.015	-0.013	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	422	ARG	1	0.803	0.891	47.891	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	423	GLY	0	0.036	0.016	47.844	0.000	0.000	0.000	0.000	0.000	0.000
201	A	424	SER	0	-0.030	-0.004	48.910	0.001	0.001	0.000	0.000	0.000	0.000
202	A	425	TYR	0	-0.009	-0.018	47.559	0.001	0.001	0.000	0.000	0.000	0.000
203	A	426	HIS	0	-0.021	0.007	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	427	GLU	-1	-0.702	-0.824	50.498	0.023	0.023	0.000	0.000	0.000	0.000
205	A	428	GLY	0	-0.022	0.005	53.033	0.000	0.000	0.000	0.000	0.000	0.000
206	A	429	PRO	0	0.046	0.010	49.407	0.000	0.000	0.000	0.000	0.000	0.000
207	A	430	LEU	0	0.019	0.014	48.024	0.001	0.001	0.000	0.000	0.000	0.000
208	A	431	LYS	1	0.821	0.899	51.356	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	432	ASP	-1	-0.891	-0.935	53.362	0.030	0.030	0.000	0.000	0.000	0.000
210	A	433	PHE	0	-0.021	-0.015	47.944	0.001	0.001	0.000	0.000	0.000	0.000
211	A	434	ARG	1	0.795	0.897	51.635	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	435	ILE	0	0.005	0.017	48.459	0.000	0.000	0.000	0.000	0.000	0.000
213	A	436	SER	0	-0.037	-0.048	50.962	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	437	GLU	-1	-0.818	-0.904	52.358	0.022	0.022	0.000	0.000	0.000	0.000
215	A	438	GLU	-1	-0.882	-0.953	51.899	0.024	0.024	0.000	0.000	0.000	0.000
216	A	439	ALA	0	0.006	0.002	48.122	0.000	0.000	0.000	0.000	0.000	0.000
217	A	440	ARG	1	0.798	0.866	48.318	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	441	ASP	-1	-0.843	-0.910	49.934	0.019	0.019	0.000	0.000	0.000	0.000
219	A	442	PHE	0	-0.023	-0.015	42.221	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	443	ILE	0	0.027	0.020	44.805	0.000	0.000	0.000	0.000	0.000	0.000
221	A	444	ASP	-1	-0.827	-0.897	46.204	0.017	0.017	0.000	0.000	0.000	0.000
222	A	445	SER	0	-0.078	-0.039	46.699	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	446	LEU	0	-0.055	-0.037	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	447	LEU	0	-0.039	-0.020	43.266	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	448	GLN	0	-0.013	-0.002	45.679	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	449	VAL	0	0.029	0.009	46.024	0.000	0.000	0.000	0.000	0.000	0.000
227	A	450	ASP	-1	-0.772	-0.863	46.277	0.003	0.003	0.000	0.000	0.000	0.000
228	A	451	PRO	0	-0.014	-0.018	43.173	0.001	0.001	0.000	0.000	0.000	0.000
229	A	452	ASN	0	-0.098	-0.061	45.120	0.000	0.000	0.000	0.000	0.000	0.000
230	A	453	ASN	0	-0.021	-0.020	47.670	0.001	0.001	0.000	0.000	0.000	0.000
231	A	454	ARG	1	0.723	0.840	41.105	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	455	SER	0	-0.002	0.007	44.007	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	456	THR	0	0.045	0.009	40.890	0.001	0.001	0.000	0.000	0.000	0.000
234	A	457	ALA	0	0.085	0.026	37.471	0.001	0.001	0.000	0.000	0.000	0.000
235	A	458	ALA	0	-0.053	-0.026	39.534	0.002	0.002	0.000	0.000	0.000	0.000
236	A	459	LYS	1	0.885	0.955	41.835	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	460	ALA	0	0.024	0.010	41.652	0.000	0.000	0.000	0.000	0.000	0.000
238	A	461	LEU	0	-0.006	-0.012	38.474	0.001	0.001	0.000	0.000	0.000	0.000
239	A	462	ASN	0	-0.057	-0.031	42.901	0.001	0.001	0.000	0.000	0.000	0.000
240	A	463	HIS	0	0.015	0.015	46.251	0.000	0.000	0.000	0.000	0.000	0.000
241	A	464	PRO	0	0.022	-0.008	48.004	0.002	0.002	0.000	0.000	0.000	0.000
242	A	465	TRP	0	0.031	0.001	43.548	0.002	0.002	0.000	0.000	0.000	0.000
243	A	466	ILE	0	-0.034	-0.023	42.317	0.002	0.002	0.000	0.000	0.000	0.000
244	A	467	LYS	1	0.765	0.883	45.435	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	468	MET	0	-0.031	0.015	48.006	0.000	0.000	0.000	0.000	0.000	0.000
246	A	469	SER	0	0.010	-0.003	47.791	0.001	0.001	0.000	0.000	0.000	0.000
247	A	470	PRO	0	-0.040	-0.017	45.816	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	471	LEU	0	-0.009	-0.001	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	472	GLY	0	-0.037	-0.025	50.687	0.002	0.002	0.000	0.000	0.000	0.000
250	A	473	SER	0	0.001	0.013	47.980	0.001	0.001	0.000	0.000	0.000	0.000
251	A	474	GLN	0	-0.008	-0.008	48.124	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	475	SER	0	0.018	0.019	49.786	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	476	TYR	0	-0.004	-0.008	48.392	0.000	0.000	0.000	0.000	0.000	0.000
254	A	477	GLY	0	0.015	0.008	46.669	0.002	0.002	0.000	0.000	0.000	0.000
255	A	478	ASP	-1	-0.804	-0.871	41.489	0.048	0.048	0.000	0.000	0.000	0.000
256	A	479	PHE	0	-0.016	-0.015	44.948	0.001	0.001	0.000	0.000	0.000	0.000
257	A	480	SER	0	-0.054	-0.057	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	481	GLN	0	-0.065	-0.028	40.055	0.004	0.004	0.000	0.000	0.000	0.000
259	A	482	ILE	0	0.035	0.015	41.457	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	483	SER	0	0.052	0.038	40.533	0.003	0.003	0.000	0.000	0.000	0.000
261	A	484	LEU	0	0.013	0.014	36.294	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	485	SER	0	-0.002	-0.007	40.832	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	486	GLN	0	-0.017	-0.001	43.255	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.014	-0.023	43.156	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	488	LEU	0	0.009	0.001	42.481	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	489	SER	0	-0.029	-0.008	45.547	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	490	GLN	0	0.014	-0.006	48.622	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	491	GLN	0	0.006	0.000	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	492	LYS	1	0.880	0.949	45.205	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	493	LEU	0	-0.042	-0.001	50.998	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	494	LEU	0	-0.079	-0.035	52.273	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:191:THR)