FMO DATABASE

FMODB ID: 223JR

Calculation Name: 3PE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PE5

Chain ID: A

ChEMBL ID:

UniProt ID: A7VV38

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3811453.16238
FMO2-HF: Nuclear repulsion	3701865.800928
FMO2-HF: Total energy	-109587.361453
FMO2-MP2: Total energy	-109903.416956

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:101:THR)

Summations of interaction energy for fragment #1(A:101: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.
-1.936	-0.359	-0.003	-0.71	-0.862	0.001

Interaction energy analysis for fragmet #1(A:101:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.030

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	103	ILE	0	-0.020	-0.008	3.699	-0.279	1.298	-0.003	-0.710	-0.862	0.001
4	A	104	LYS	1	0.847	0.896	6.163	1.018	1.018	0.000	0.000	0.000	0.000
5	A	105	ASP	-1	-0.756	-0.848	7.783	-0.546	-0.546	0.000	0.000	0.000	0.000
6	A	106	PRO	0	-0.028	-0.011	10.771	0.086	0.086	0.000	0.000	0.000	0.000
7	A	107	MET	0	-0.081	-0.039	13.438	0.063	0.063	0.000	0.000	0.000	0.000
8	A	108	VAL	0	-0.027	-0.021	13.588	0.027	0.027	0.000	0.000	0.000	0.000
9	A	109	LEU	0	-0.029	0.006	13.909	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	110	ASN	0	0.011	0.013	11.538	0.063	0.063	0.000	0.000	0.000	0.000
11	A	111	ILE	0	0.005	-0.003	15.184	0.045	0.045	0.000	0.000	0.000	0.000
12	A	112	MET	0	0.001	0.013	14.626	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	113	LEU	0	-0.018	-0.012	17.372	0.044	0.044	0.000	0.000	0.000	0.000
14	A	114	PHE	0	0.002	-0.013	16.919	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.024	0.019	22.417	0.011	0.011	0.000	0.000	0.000	0.000
16	A	116	SER	0	-0.029	-0.045	25.915	0.004	0.004	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.756	-0.854	27.616	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.865	-0.918	29.426	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	119	ARG	1	0.881	0.919	28.977	0.034	0.034	0.000	0.000	0.000	0.000
20	A	120	PRO	0	-0.007	-0.016	27.131	0.002	0.002	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.029	0.027	29.548	0.000	0.000	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.976	-0.996	31.082	0.003	0.003	0.000	0.000	0.000	0.000
23	A	123	THR	0	-0.058	-0.012	30.766	0.007	0.007	0.000	0.000	0.000	0.000
24	A	124	GLY	0	-0.019	-0.015	26.835	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	125	TYR	0	0.000	-0.006	22.469	0.000	0.000	0.000	0.000	0.000	0.000
26	A	126	GLY	0	-0.011	0.023	25.890	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	127	ARG	1	0.867	0.905	25.504	0.021	0.021	0.000	0.000	0.000	0.000
28	A	128	SER	0	0.010	0.013	22.784	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	129	ASP	-1	-0.848	-0.914	23.384	-0.082	-0.082	0.000	0.000	0.000	0.000
30	A	130	THR	0	-0.023	-0.001	23.814	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	131	MET	0	0.000	0.003	15.914	0.017	0.017	0.000	0.000	0.000	0.000
32	A	132	MET	0	-0.002	-0.007	20.041	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.018	0.006	13.232	0.019	0.019	0.000	0.000	0.000	0.000
34	A	134	LEU	0	-0.012	0.001	17.603	0.004	0.004	0.000	0.000	0.000	0.000
35	A	135	SER	0	0.030	-0.011	15.466	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	136	ILE	0	-0.051	-0.034	18.106	0.025	0.025	0.000	0.000	0.000	0.000
37	A	137	ASP	-1	-0.707	-0.840	18.021	-0.464	-0.464	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.019	0.000	18.724	0.061	0.061	0.000	0.000	0.000	0.000
39	A	139	ARG	1	0.821	0.896	14.396	0.547	0.547	0.000	0.000	0.000	0.000
40	A	140	ASN	0	-0.052	-0.044	18.263	0.053	0.053	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.866	0.947	21.628	0.243	0.243	0.000	0.000	0.000	0.000
42	A	142	LYS	1	0.892	0.921	21.892	0.344	0.344	0.000	0.000	0.000	0.000
43	A	143	LEU	0	-0.049	-0.015	22.049	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	144	LYS	1	0.780	0.885	18.445	0.485	0.485	0.000	0.000	0.000	0.000
45	A	145	LEU	0	-0.001	-0.009	20.235	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	146	THR	0	0.038	0.018	16.413	0.003	0.003	0.000	0.000	0.000	0.000
47	A	147	SER	0	-0.053	-0.017	18.739	0.012	0.012	0.000	0.000	0.000	0.000
48	A	148	PHE	0	0.029	0.021	14.107	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	149	MET	0	0.000	0.008	18.901	0.030	0.030	0.000	0.000	0.000	0.000
50	A	150	ARG	1	0.807	0.900	20.695	0.078	0.078	0.000	0.000	0.000	0.000
51	A	151	ASP	-1	-0.808	-0.895	21.866	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	152	THR	0	-0.001	-0.015	17.400	0.005	0.005	0.000	0.000	0.000	0.000
53	A	153	TYR	0	-0.040	-0.014	19.238	0.010	0.010	0.000	0.000	0.000	0.000
54	A	154	VAL	0	0.001	0.000	14.228	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	155	ASN	0	0.015	-0.007	12.273	0.100	0.100	0.000	0.000	0.000	0.000
56	A	156	VAL	0	0.021	0.012	12.595	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	157	PRO	0	0.026	0.017	10.840	0.041	0.041	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.992	-1.007	13.071	0.213	0.213	0.000	0.000	0.000	0.000
59	A	159	TRP	0	-0.043	-0.030	16.067	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.030	0.008	16.437	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	161	ASP	-1	-0.853	-0.918	16.452	0.052	0.052	0.000	0.000	0.000	0.000
62	A	162	THR	0	0.000	-0.017	18.395	0.000	0.000	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.843	0.934	19.096	0.032	0.032	0.000	0.000	0.000	0.000
64	A	164	LEU	0	0.024	0.011	15.464	0.011	0.011	0.000	0.000	0.000	0.000
65	A	165	THR	0	-0.006	-0.005	18.564	0.012	0.012	0.000	0.000	0.000	0.000
66	A	166	HIS	0	-0.068	-0.045	21.046	0.004	0.004	0.000	0.000	0.000	0.000
67	A	167	ALA	0	0.055	0.043	16.413	0.018	0.018	0.000	0.000	0.000	0.000
68	A	168	TYR	0	0.001	0.010	18.494	0.012	0.012	0.000	0.000	0.000	0.000
69	A	169	SER	0	-0.022	-0.016	20.480	0.013	0.013	0.000	0.000	0.000	0.000
70	A	170	TYR	0	-0.053	-0.031	20.093	0.003	0.003	0.000	0.000	0.000	0.000
71	A	171	GLY	0	0.019	-0.004	18.942	0.017	0.017	0.000	0.000	0.000	0.000
72	A	172	GLY	0	-0.014	0.001	19.233	0.004	0.004	0.000	0.000	0.000	0.000
73	A	173	PRO	0	-0.016	-0.020	18.380	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	174	ALA	0	0.014	0.006	15.521	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	175	LEU	0	0.048	0.055	13.945	0.002	0.002	0.000	0.000	0.000	0.000
76	A	176	ALA	0	-0.001	-0.004	13.844	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	177	ILE	0	-0.017	-0.014	11.320	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	178	GLU	-1	-0.879	-0.932	9.283	0.138	0.138	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.032	-0.035	9.160	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	180	ILE	0	-0.002	0.007	10.627	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	181	GLU	-1	-0.829	-0.915	6.095	-0.445	-0.445	0.000	0.000	0.000	0.000
82	A	182	ARG	1	0.833	0.920	5.812	-0.894	-0.894	0.000	0.000	0.000	0.000
83	A	183	ASN	0	-0.087	-0.051	6.884	0.018	0.018	0.000	0.000	0.000	0.000
84	A	184	PHE	0	0.018	-0.003	8.663	0.034	0.034	0.000	0.000	0.000	0.000
85	A	185	GLY	0	0.020	0.027	4.878	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	186	ILE	0	-0.021	-0.004	5.723	-1.085	-1.085	0.000	0.000	0.000	0.000
87	A	187	ASP	-1	-0.838	-0.918	6.813	0.243	0.243	0.000	0.000	0.000	0.000
88	A	188	ILE	0	-0.037	-0.019	7.992	0.045	0.045	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.819	-0.872	11.333	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	190	ARG	1	0.753	0.847	13.777	0.135	0.135	0.000	0.000	0.000	0.000
91	A	191	TYR	0	0.058	0.024	16.377	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	192	ALA	0	-0.018	-0.001	18.568	0.025	0.025	0.000	0.000	0.000	0.000
93	A	193	VAL	0	-0.021	-0.003	22.243	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	194	VAL	0	0.003	-0.006	24.180	0.008	0.008	0.000	0.000	0.000	0.000
95	A	195	TYR	0	-0.003	0.000	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	196	PHE	0	0.045	0.008	28.790	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	197	ASP	-1	-0.884	-0.923	32.709	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	198	THR	0	-0.001	-0.009	31.625	0.003	0.003	0.000	0.000	0.000	0.000
99	A	199	PHE	0	-0.032	-0.020	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	200	PRO	0	-0.014	0.017	35.289	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	201	GLY	0	0.035	-0.005	38.281	0.000	0.000	0.000	0.000	0.000	0.000
102	A	202	ILE	0	0.022	0.021	33.001	0.000	0.000	0.000	0.000	0.000	0.000
103	A	203	VAL	0	0.040	0.014	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	204	ASP	-1	-0.804	-0.901	38.496	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	205	THR	0	-0.100	-0.062	38.532	0.002	0.002	0.000	0.000	0.000	0.000
106	A	206	LEU	0	0.006	0.005	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	207	GLY	0	-0.044	-0.013	39.440	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	208	GLY	0	-0.033	-0.012	41.210	0.001	0.001	0.000	0.000	0.000	0.000
109	A	209	ILE	0	-0.063	-0.028	35.466	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	210	GLU	-1	-0.915	-0.952	38.862	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	211	VAL	0	-0.011	0.005	36.544	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	212	GLU	-1	-0.819	-0.900	38.481	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	213	MET	0	-0.050	-0.027	36.876	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	214	THR	0	0.032	0.012	40.995	0.001	0.001	0.000	0.000	0.000	0.000
115	A	215	GLN	0	0.017	0.002	43.904	0.002	0.002	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.010	0.020	42.790	0.001	0.001	0.000	0.000	0.000	0.000
117	A	217	GLU	-1	-0.831	-0.907	41.230	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	218	ALA	0	0.069	0.020	43.545	0.002	0.002	0.000	0.000	0.000	0.000
119	A	219	ASP	-1	-0.944	-0.942	46.945	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	220	VAL	0	0.007	0.001	42.341	0.001	0.001	0.000	0.000	0.000	0.000
121	A	221	MET	0	-0.060	-0.021	42.246	0.000	0.000	0.000	0.000	0.000	0.000
122	A	222	ASN	0	-0.026	-0.034	45.416	0.001	0.001	0.000	0.000	0.000	0.000
123	A	223	GLU	-1	-0.994	-0.994	47.812	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	224	SER	0	-0.038	0.009	45.339	0.001	0.001	0.000	0.000	0.000	0.000
125	A	225	VAL	0	-0.071	-0.042	46.244	0.002	0.002	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.030	0.017	48.773	0.001	0.001	0.000	0.000	0.000	0.000
127	A	227	PRO	0	0.067	0.020	52.390	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	228	GLU	-1	-0.933	-0.971	54.800	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	229	PHE	0	-0.115	-0.067	49.843	0.000	0.000	0.000	0.000	0.000	0.000
130	A	230	ALA	0	-0.054	-0.010	50.132	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	231	ASN	0	-0.047	-0.017	49.701	0.003	0.003	0.000	0.000	0.000	0.000
132	A	232	PHE	0	-0.038	-0.018	44.033	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	233	THR	0	-0.012	-0.027	47.598	0.003	0.003	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.924	-0.971	45.786	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	235	GLY	0	-0.005	0.003	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	236	LYS	1	0.837	0.903	40.973	0.081	0.081	0.000	0.000	0.000	0.000
137	A	237	ASN	0	0.011	0.018	43.229	0.006	0.006	0.000	0.000	0.000	0.000
138	A	238	THR	0	-0.015	-0.016	42.419	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	239	LEU	0	-0.002	0.012	38.613	0.004	0.004	0.000	0.000	0.000	0.000
140	A	240	ASN	0	0.058	0.030	41.870	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	241	GLY	0	-0.018	-0.020	39.854	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	242	ALA	0	-0.013	-0.027	40.318	0.000	0.000	0.000	0.000	0.000	0.000
143	A	243	THR	0	0.064	0.003	42.055	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	244	ALA	0	0.015	0.020	37.277	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	245	LEU	0	-0.015	-0.009	36.299	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	246	VAL	0	0.003	-0.005	37.978	0.000	0.000	0.000	0.000	0.000	0.000
147	A	247	TYR	0	0.024	-0.002	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	248	VAL	0	-0.039	-0.015	33.349	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	249	ARG	1	0.803	0.860	34.199	0.046	0.046	0.000	0.000	0.000	0.000
150	A	250	ILE	0	0.008	0.020	36.511	0.003	0.003	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.820	0.902	34.649	0.042	0.042	0.000	0.000	0.000	0.000
152	A	252	TYR	0	0.021	0.021	38.555	0.005	0.005	0.000	0.000	0.000	0.000
153	A	253	GLY	0	0.003	-0.009	40.653	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	VAL	0	-0.015	-0.039	36.964	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	255	GLY	0	0.028	0.020	35.928	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	256	ASP	-1	-0.757	-0.828	36.121	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	257	ASP	-1	-0.763	-0.866	31.300	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.050	0.023	27.845	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	259	GLY	0	0.079	0.038	31.495	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.886	0.952	32.659	0.057	0.057	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.030	-0.021	26.956	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	262	GLN	0	-0.050	-0.030	27.951	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	263	ARG	1	0.843	0.902	30.576	0.066	0.066	0.000	0.000	0.000	0.000
164	A	264	GLN	0	-0.063	-0.038	29.491	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	265	ARG	1	0.867	0.925	24.225	0.192	0.192	0.000	0.000	0.000	0.000
166	A	266	ASP	-1	-0.811	-0.920	28.296	-0.145	-0.145	0.000	0.000	0.000	0.000
167	A	267	PHE	0	0.009	0.005	30.961	0.000	0.000	0.000	0.000	0.000	0.000
168	A	268	MET	0	-0.013	-0.022	25.664	0.002	0.002	0.000	0.000	0.000	0.000
169	A	269	LEU	0	-0.008	0.005	25.405	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	270	GLN	0	-0.002	-0.006	28.974	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	271	VAL	0	-0.016	-0.001	31.250	0.001	0.001	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.007	-0.003	25.514	0.002	0.002	0.000	0.000	0.000	0.000
173	A	273	ASN	0	0.043	0.013	29.678	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	274	LYS	1	0.836	0.912	31.460	0.083	0.083	0.000	0.000	0.000	0.000
175	A	275	VAL	0	-0.027	-0.016	31.101	0.006	0.006	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.845	0.933	29.054	0.164	0.164	0.000	0.000	0.000	0.000
177	A	277	GLY	0	0.022	0.012	31.940	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.058	-0.044	35.462	0.008	0.008	0.000	0.000	0.000	0.000
179	A	279	ARG	1	0.813	0.873	33.116	0.115	0.115	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.846	-0.893	38.137	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	281	VAL	0	0.048	0.018	38.549	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	282	GLY	0	0.014	0.016	39.260	0.000	0.000	0.000	0.000	0.000	0.000
183	A	283	THR	0	-0.020	-0.026	38.353	0.002	0.002	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.025	0.014	33.839	0.000	0.000	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.004	-0.012	35.753	0.000	0.000	0.000	0.000	0.000	0.000
186	A	286	THR	0	-0.016	-0.020	37.012	0.003	0.003	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.016	0.003	34.180	0.002	0.002	0.000	0.000	0.000	0.000
188	A	288	LEU	0	-0.001	0.001	31.094	0.000	0.000	0.000	0.000	0.000	0.000
189	A	289	THR	0	-0.067	-0.034	33.958	0.005	0.005	0.000	0.000	0.000	0.000
190	A	290	LYS	1	0.826	0.938	35.820	0.053	0.053	0.000	0.000	0.000	0.000
191	A	291	ILE	0	0.026	0.025	29.548	0.001	0.001	0.000	0.000	0.000	0.000
192	A	292	LEU	0	-0.026	-0.014	30.763	0.002	0.002	0.000	0.000	0.000	0.000
193	A	293	PRO	0	-0.004	0.003	32.253	0.004	0.004	0.000	0.000	0.000	0.000
194	A	294	GLY	0	0.009	0.010	31.802	0.006	0.006	0.000	0.000	0.000	0.000
195	A	295	VAL	0	-0.023	-0.005	26.352	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	296	THR	0	0.008	0.018	23.899	0.011	0.011	0.000	0.000	0.000	0.000
197	A	297	THR	0	-0.003	-0.032	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	298	ASN	0	0.016	0.016	16.474	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	299	ILE	0	0.007	0.009	20.509	0.006	0.006	0.000	0.000	0.000	0.000
200	A	300	SER	0	-0.033	-0.017	22.036	0.006	0.006	0.000	0.000	0.000	0.000
201	A	301	VAL	0	0.064	0.006	24.306	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	302	ASN	0	-0.015	-0.011	25.445	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	303	GLU	-1	-0.765	-0.853	20.842	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	304	MET	0	0.016	0.004	24.247	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	305	ALA	0	-0.019	-0.002	26.597	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	306	GLY	0	0.018	0.005	25.565	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	307	LEU	0	0.006	0.013	21.509	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	308	ALA	0	0.012	0.014	25.617	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	309	GLY	0	-0.003	-0.004	28.923	0.001	0.001	0.000	0.000	0.000	0.000
210	A	310	GLY	0	-0.003	-0.014	25.976	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	311	ALA	0	-0.010	-0.008	27.023	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	312	ILE	0	-0.032	-0.012	28.572	0.001	0.001	0.000	0.000	0.000	0.000
213	A	313	SER	0	-0.048	-0.026	29.183	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	314	SER	0	-0.021	-0.011	26.824	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	315	TYR	0	0.038	0.018	22.834	0.000	0.000	0.000	0.000	0.000	0.000
216	A	316	MET	0	-0.018	0.008	26.785	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	317	ASP	-1	-0.876	-0.914	29.860	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	318	TYR	0	-0.099	-0.046	22.893	0.003	0.003	0.000	0.000	0.000	0.000
219	A	319	PRO	0	0.045	0.041	27.138	0.009	0.009	0.000	0.000	0.000	0.000
220	A	320	MET	0	0.005	-0.007	25.943	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	321	TYR	0	-0.047	-0.044	23.633	0.004	0.004	0.000	0.000	0.000	0.000
222	A	322	GLN	0	0.040	0.034	23.338	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	323	PHE	0	0.032	0.012	17.292	0.011	0.011	0.000	0.000	0.000	0.000
224	A	324	ARG	1	0.819	0.903	20.844	0.189	0.189	0.000	0.000	0.000	0.000
225	A	325	LEU	0	0.015	0.045	15.541	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	326	PRO	0	0.017	-0.016	18.817	0.011	0.011	0.000	0.000	0.000	0.000
227	A	327	GLU	-1	-0.820	-0.909	18.573	-0.343	-0.343	0.000	0.000	0.000	0.000
228	A	328	ASP	-1	-0.857	-0.936	21.850	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	329	GLY	0	-0.048	-0.025	24.695	0.015	0.015	0.000	0.000	0.000	0.000
230	A	330	ALA	0	-0.029	0.002	20.341	0.012	0.012	0.000	0.000	0.000	0.000
231	A	331	PHE	0	0.043	0.014	21.095	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	332	SER	0	-0.015	0.002	23.135	0.015	0.015	0.000	0.000	0.000	0.000
233	A	333	ALA	0	-0.004	-0.011	25.080	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	334	VAL	0	-0.022	-0.001	24.941	0.009	0.009	0.000	0.000	0.000	0.000
235	A	335	ASP	-1	-0.877	-0.938	27.443	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	336	VAL	0	-0.021	-0.014	24.491	0.006	0.006	0.000	0.000	0.000	0.000
237	A	337	ASP	-1	-0.875	-0.939	26.938	0.028	0.028	0.000	0.000	0.000	0.000
238	A	338	ALA	0	-0.084	-0.035	24.215	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.013	0.005	26.178	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	340	ASN	0	-0.078	-0.048	27.828	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	341	VAL	0	-0.014	-0.014	22.920	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.021	-0.008	22.370	0.001	0.001	0.000	0.000	0.000	0.000
243	A	343	ALA	0	-0.013	-0.006	20.521	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	344	ILE	0	0.024	0.005	15.876	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	345	ASP	-1	-0.945	-0.967	18.195	-0.140	-0.140	0.000	0.000	0.000	0.000
246	A	346	ASP	-1	-0.855	-0.932	16.102	-0.218	-0.218	0.000	0.000	0.000	0.000
247	A	347	TRP	0	-0.001	-0.020	11.974	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	348	ASP	-1	-0.880	-0.937	11.352	-0.340	-0.340	0.000	0.000	0.000	0.000
249	A	349	ALA	0	0.015	0.024	12.424	-0.124	-0.124	0.000	0.000	0.000	0.000
250	A	350	ALA	0	0.007	0.003	13.938	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	351	ARG	1	0.828	0.910	7.586	0.591	0.591	0.000	0.000	0.000	0.000
252	A	352	GLU	-1	-0.819	-0.889	11.238	-0.587	-0.587	0.000	0.000	0.000	0.000
253	A	353	HIS	1	0.844	0.896	12.822	0.384	0.384	0.000	0.000	0.000	0.000
254	A	354	LEU	0	-0.009	0.007	11.543	0.020	0.020	0.000	0.000	0.000	0.000
255	A	355	GLN	0	-0.016	-0.015	6.915	0.070	0.070	0.000	0.000	0.000	0.000
256	A	356	ARG	1	0.847	0.911	12.210	0.545	0.545	0.000	0.000	0.000	0.000
257	A	357	PHE	0	-0.002	0.008	15.451	0.054	0.054	0.000	0.000	0.000	0.000
258	A	358	ILE	0	-0.020	-0.003	13.604	0.065	0.065	0.000	0.000	0.000	0.000
259	A	359	TYR	0	-0.036	-0.047	9.467	0.126	0.126	0.000	0.000	0.000	0.000
260	A	360	GLU	-1	-0.810	-0.873	14.260	-0.347	-0.347	0.000	0.000	0.000	0.000
261	A	361	ASP	-1	-0.880	-0.942	15.539	-0.547	-0.547	0.000	0.000	0.000	0.000
262	A	362	THR	0	-0.034	-0.014	11.099	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	363	VAL	0	-0.041	-0.027	9.898	-0.130	-0.130	0.000	0.000	0.000	0.000
264	A	364	ASP	-1	-0.832	-0.927	12.153	-0.453	-0.453	0.000	0.000	0.000	0.000
265	A	365	PRO	0	-0.116	-0.061	11.274	0.062	0.062	0.000	0.000	0.000	0.000
266	A	366	ILE	0	-0.059	-0.012	7.642	0.045	0.045	0.000	0.000	0.000	0.000
267	A	367	TYR	0	-0.019	-0.028	8.934	0.190	0.190	0.000	0.000	0.000	0.000
268	A	368	GLY	0	-0.012	0.009	13.922	0.083	0.083	0.000	0.000	0.000	0.000
269	A	369	PRO	0	-0.003	0.005	16.744	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	370	SER	0	0.001	-0.004	19.261	0.040	0.040	0.000	0.000	0.000	0.000
271	A	371	THR	0	-0.040	-0.025	20.847	0.007	0.007	0.000	0.000	0.000	0.000
272	A	372	GLU	-1	-0.914	-0.928	21.140	-0.242	-0.242	0.000	0.000	0.000	0.000
273	A	373	THR	0	-0.057	-0.025	21.980	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	374	TYR	0	-0.034	-0.037	18.496	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	375	GLY	0	0.028	0.015	21.951	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	376	SER	0	-0.074	-0.044	23.563	0.021	0.021	0.000	0.000	0.000	0.000
277	A	377	GLU	-1	-0.880	-0.917	27.113	-0.193	-0.193	0.000	0.000	0.000	0.000
278	A	378	MET	0	-0.053	-0.017	27.910	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:THR)