FMO DATABASE

FMODB ID: 66VNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3816273.123075
FMO2-HF: Nuclear repulsion	3706684.815436
FMO2-HF: Total energy	-109588.307639
FMO2-MP2: Total energy	-109904.26608

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.
-1.484	0.0019999999999994	-0.008	-0.653	-0.825	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 : -0.017 / q_NPA : -0.031

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	-0.009	-0.001	3.864	0.031	1.469	-0.007	-0.646	-0.784	0.001
4	A	104	LYS	1	0.834	0.908	6.352	0.909	0.909	0.000	0.000	0.000	0.000
5	A	105	ASP	-1	-0.740	-0.855	8.128	-0.581	-0.581	0.000	0.000	0.000	0.000
6	A	106	PRO	0	-0.038	-0.020	11.078	0.073	0.073	0.000	0.000	0.000	0.000
7	A	107	MET	0	-0.091	-0.038	13.849	0.057	0.057	0.000	0.000	0.000	0.000
8	A	108	VAL	0	-0.030	-0.018	13.898	0.031	0.031	0.000	0.000	0.000	0.000
9	A	109	LEU	0	-0.020	0.017	13.974	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	110	ASN	0	0.007	0.005	11.672	0.064	0.064	0.000	0.000	0.000	0.000
11	A	111	ILE	0	-0.007	-0.017	15.369	0.048	0.048	0.000	0.000	0.000	0.000
12	A	112	MET	0	0.011	0.021	14.344	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	113	LEU	0	-0.010	-0.003	17.458	0.044	0.044	0.000	0.000	0.000	0.000
14	A	114	PHE	0	0.023	-0.007	16.803	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.043	0.023	22.313	0.013	0.013	0.000	0.000	0.000	0.000
16	A	116	SER	0	-0.032	-0.031	25.629	0.003	0.003	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.740	-0.846	27.705	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.869	-0.906	29.439	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	119	ARG	1	0.864	0.902	28.796	0.032	0.032	0.000	0.000	0.000	0.000
20	A	120	PRO	0	-0.035	-0.024	26.905	0.003	0.003	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.062	0.048	29.369	0.002	0.002	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.984	-0.997	31.751	0.005	0.005	0.000	0.000	0.000	0.000
23	A	123	THR	0	-0.088	-0.045	30.837	0.005	0.005	0.000	0.000	0.000	0.000
24	A	124	GLY	0	0.016	-0.002	27.060	0.002	0.002	0.000	0.000	0.000	0.000
25	A	125	TYR	0	-0.002	0.015	22.387	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	126	GLY	0	-0.003	0.029	25.508	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	127	ARG	1	0.857	0.902	25.422	0.024	0.024	0.000	0.000	0.000	0.000
28	A	128	SER	0	-0.044	-0.032	22.681	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	129	ASP	-1	-0.804	-0.884	23.668	-0.082	-0.082	0.000	0.000	0.000	0.000
30	A	130	THR	0	-0.027	-0.017	23.545	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	131	MET	0	-0.009	0.021	15.690	0.018	0.018	0.000	0.000	0.000	0.000
32	A	132	MET	0	-0.005	-0.010	20.055	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.014	0.012	13.234	0.022	0.022	0.000	0.000	0.000	0.000
34	A	134	LEU	0	-0.014	0.001	17.581	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	135	SER	0	0.031	-0.006	15.640	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	136	ILE	0	-0.041	-0.028	18.287	0.027	0.027	0.000	0.000	0.000	0.000
37	A	137	ASP	-1	-0.714	-0.836	18.416	-0.426	-0.426	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.028	0.014	19.139	0.058	0.058	0.000	0.000	0.000	0.000
39	A	139	ARG	1	0.859	0.926	14.730	0.525	0.525	0.000	0.000	0.000	0.000
40	A	140	ASN	0	-0.048	-0.051	18.559	0.052	0.052	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.789	0.906	22.003	0.245	0.245	0.000	0.000	0.000	0.000
42	A	142	LYS	1	0.857	0.906	22.077	0.327	0.327	0.000	0.000	0.000	0.000
43	A	143	LEU	0	-0.027	-0.006	22.428	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	144	LYS	1	0.783	0.874	18.556	0.464	0.464	0.000	0.000	0.000	0.000
45	A	145	LEU	0	0.003	-0.002	20.339	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	146	THR	0	0.035	0.017	16.166	0.008	0.008	0.000	0.000	0.000	0.000
47	A	147	SER	0	-0.059	-0.021	18.713	0.018	0.018	0.000	0.000	0.000	0.000
48	A	148	PHE	0	0.033	0.012	13.955	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	149	MET	0	-0.008	0.008	18.933	0.032	0.032	0.000	0.000	0.000	0.000
50	A	150	ARG	1	0.786	0.883	20.556	0.082	0.082	0.000	0.000	0.000	0.000
51	A	151	ASP	-1	-0.780	-0.881	21.790	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	152	THR	0	-0.017	-0.019	17.315	0.007	0.007	0.000	0.000	0.000	0.000
53	A	153	TYR	0	-0.058	-0.028	19.049	0.009	0.009	0.000	0.000	0.000	0.000
54	A	154	VAL	0	0.015	0.000	13.932	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	155	ASN	0	0.021	-0.003	11.688	0.095	0.095	0.000	0.000	0.000	0.000
56	A	156	VAL	0	-0.011	-0.001	12.257	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	157	PRO	0	0.001	0.007	10.973	0.042	0.042	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.971	-0.995	13.044	0.202	0.202	0.000	0.000	0.000	0.000
59	A	159	TRP	0	-0.060	-0.034	15.841	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.008	0.012	16.138	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	161	ASP	-1	-0.857	-0.921	15.697	0.028	0.028	0.000	0.000	0.000	0.000
62	A	162	THR	0	0.010	0.000	17.798	0.002	0.002	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.832	0.930	18.690	0.037	0.037	0.000	0.000	0.000	0.000
64	A	164	LEU	0	0.035	0.015	15.449	0.013	0.013	0.000	0.000	0.000	0.000
65	A	165	THR	0	-0.020	-0.025	18.377	0.015	0.015	0.000	0.000	0.000	0.000
66	A	166	HIS	0	-0.052	-0.034	20.567	0.009	0.009	0.000	0.000	0.000	0.000
67	A	167	ALA	0	0.044	0.040	16.066	0.018	0.018	0.000	0.000	0.000	0.000
68	A	168	TYR	0	-0.013	-0.013	18.122	0.013	0.013	0.000	0.000	0.000	0.000
69	A	169	SER	0	-0.046	-0.038	20.273	0.015	0.015	0.000	0.000	0.000	0.000
70	A	170	TYR	0	-0.040	-0.022	20.002	0.005	0.005	0.000	0.000	0.000	0.000
71	A	171	GLY	0	0.011	-0.014	18.791	0.019	0.019	0.000	0.000	0.000	0.000
72	A	172	GLY	0	-0.006	0.011	18.732	0.004	0.004	0.000	0.000	0.000	0.000
73	A	173	PRO	0	-0.005	-0.018	18.213	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	174	ALA	0	0.000	0.011	15.334	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	175	LEU	0	0.027	0.032	13.807	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	176	ALA	0	0.007	0.007	13.806	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	177	ILE	0	-0.016	-0.005	11.095	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	178	GLU	-1	-0.795	-0.890	8.371	0.146	0.146	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.007	-0.030	9.004	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	180	ILE	0	-0.008	0.007	10.640	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	181	GLU	-1	-0.852	-0.932	6.129	-0.389	-0.389	0.000	0.000	0.000	0.000
82	A	182	ARG	1	0.771	0.873	5.386	-0.917	-0.917	0.000	0.000	0.000	0.000
83	A	183	ASN	0	-0.072	-0.029	6.452	0.086	0.086	0.000	0.000	0.000	0.000
84	A	184	PHE	0	0.021	-0.012	8.568	0.014	0.014	0.000	0.000	0.000	0.000
85	A	185	GLY	0	0.017	0.024	4.756	-0.110	-0.062	-0.001	-0.007	-0.041	0.000
86	A	186	ILE	0	-0.027	-0.013	5.699	-0.710	-0.710	0.000	0.000	0.000	0.000
87	A	187	ASP	-1	-0.830	-0.907	6.768	0.191	0.191	0.000	0.000	0.000	0.000
88	A	188	ILE	0	-0.018	-0.017	8.129	0.004	0.004	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.820	-0.880	11.568	-0.179	-0.179	0.000	0.000	0.000	0.000
90	A	190	ARG	1	0.755	0.849	14.105	0.117	0.117	0.000	0.000	0.000	0.000
91	A	191	TYR	0	0.070	0.038	16.452	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	192	ALA	0	-0.027	-0.011	18.608	0.024	0.024	0.000	0.000	0.000	0.000
93	A	193	VAL	0	-0.003	0.011	22.206	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	194	VAL	0	-0.020	-0.015	24.083	0.009	0.009	0.000	0.000	0.000	0.000
95	A	195	TYR	0	0.009	0.011	26.095	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	196	PHE	0	0.025	-0.002	28.812	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	197	ASP	-1	-0.859	-0.918	32.786	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	198	THR	0	0.007	-0.004	32.002	0.004	0.004	0.000	0.000	0.000	0.000
99	A	199	PHE	0	-0.018	-0.015	29.537	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	200	PRO	0	-0.016	0.003	35.025	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	201	GLY	0	0.028	0.014	38.123	0.000	0.000	0.000	0.000	0.000	0.000
102	A	202	ILE	0	0.019	0.024	32.998	0.000	0.000	0.000	0.000	0.000	0.000
103	A	203	VAL	0	0.046	0.027	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	204	ASP	-1	-0.785	-0.890	38.395	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	205	THR	0	-0.095	-0.063	38.767	0.003	0.003	0.000	0.000	0.000	0.000
106	A	206	LEU	0	0.003	0.009	34.968	0.000	0.000	0.000	0.000	0.000	0.000
107	A	207	GLY	0	-0.010	0.005	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	208	GLY	0	-0.009	-0.012	41.572	0.000	0.000	0.000	0.000	0.000	0.000
109	A	209	ILE	0	-0.065	-0.036	35.633	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	210	GLU	-1	-0.865	-0.914	39.096	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	211	VAL	0	-0.020	-0.004	36.682	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	212	GLU	-1	-0.833	-0.912	38.743	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	213	MET	0	-0.030	-0.013	36.639	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	214	THR	0	0.051	0.029	41.034	0.002	0.002	0.000	0.000	0.000	0.000
115	A	215	GLN	0	0.003	-0.013	44.067	0.001	0.001	0.000	0.000	0.000	0.000
116	A	216	THR	0	-0.011	0.013	42.766	0.001	0.001	0.000	0.000	0.000	0.000
117	A	217	GLU	-1	-0.814	-0.890	40.702	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	218	ALA	0	0.003	-0.001	43.483	0.002	0.002	0.000	0.000	0.000	0.000
119	A	219	ASP	-1	-0.933	-0.969	47.029	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	220	VAL	0	0.003	-0.007	42.470	0.001	0.001	0.000	0.000	0.000	0.000
121	A	221	MET	0	-0.057	-0.018	42.209	0.001	0.001	0.000	0.000	0.000	0.000
122	A	222	ASN	0	-0.031	-0.015	45.518	0.001	0.001	0.000	0.000	0.000	0.000
123	A	223	GLU	-1	-0.965	-0.983	47.476	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	224	SER	0	-0.023	-0.004	45.078	0.002	0.002	0.000	0.000	0.000	0.000
125	A	225	VAL	0	-0.083	-0.026	46.592	0.000	0.000	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.019	0.019	49.039	0.001	0.001	0.000	0.000	0.000	0.000
127	A	227	PRO	0	0.033	-0.011	52.642	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	228	GLU	-1	-0.939	-0.969	55.023	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	229	PHE	0	-0.079	-0.046	49.960	0.000	0.000	0.000	0.000	0.000	0.000
130	A	230	ALA	0	-0.029	0.008	50.080	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	231	ASN	0	-0.069	-0.034	49.811	0.003	0.003	0.000	0.000	0.000	0.000
132	A	232	PHE	0	-0.012	0.002	43.481	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	233	THR	0	-0.003	-0.019	47.054	0.003	0.003	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.866	-0.940	46.006	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	235	GLY	0	0.014	0.014	44.373	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	236	LYS	1	0.761	0.847	40.754	0.085	0.085	0.000	0.000	0.000	0.000
137	A	237	ASN	0	0.001	0.015	43.179	0.006	0.006	0.000	0.000	0.000	0.000
138	A	238	THR	0	-0.049	-0.038	42.351	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.014	0.031	38.346	0.004	0.004	0.000	0.000	0.000	0.000
140	A	240	ASN	0	0.039	0.001	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	241	GLY	0	-0.015	-0.015	39.873	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	242	ALA	0	-0.032	-0.030	40.352	0.000	0.000	0.000	0.000	0.000	0.000
143	A	243	THR	0	0.055	0.015	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	244	ALA	0	0.009	0.009	37.287	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	245	LEU	0	-0.025	-0.015	36.103	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	246	VAL	0	0.014	0.005	37.931	0.001	0.001	0.000	0.000	0.000	0.000
147	A	247	TYR	0	-0.009	-0.031	36.167	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	248	VAL	0	-0.016	-0.002	33.204	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	249	ARG	1	0.810	0.879	34.145	0.046	0.046	0.000	0.000	0.000	0.000
150	A	250	ILE	0	0.036	0.020	36.559	0.002	0.002	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.816	0.892	34.377	0.046	0.046	0.000	0.000	0.000	0.000
152	A	252	TYR	0	0.032	0.025	38.569	0.005	0.005	0.000	0.000	0.000	0.000
153	A	253	GLY	0	-0.013	-0.005	40.599	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	VAL	0	-0.020	-0.027	37.080	0.000	0.000	0.000	0.000	0.000	0.000
155	A	255	GLY	0	0.040	0.020	35.823	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	256	ASP	-1	-0.731	-0.823	35.346	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	257	ASP	-1	-0.770	-0.845	31.105	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.054	0.034	27.744	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	259	GLY	0	0.048	0.029	31.266	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.861	0.912	32.765	0.059	0.059	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.032	-0.022	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	262	GLN	0	-0.051	-0.035	27.904	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	263	ARG	1	0.830	0.880	30.516	0.069	0.069	0.000	0.000	0.000	0.000
164	A	264	GLN	0	-0.043	-0.030	29.205	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	265	ARG	1	0.832	0.895	24.173	0.197	0.197	0.000	0.000	0.000	0.000
166	A	266	ASP	-1	-0.764	-0.889	27.979	-0.151	-0.151	0.000	0.000	0.000	0.000
167	A	267	PHE	0	0.019	0.014	30.558	0.002	0.002	0.000	0.000	0.000	0.000
168	A	268	MET	0	-0.024	-0.020	25.355	0.002	0.002	0.000	0.000	0.000	0.000
169	A	269	LEU	0	-0.015	-0.002	25.454	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	270	GLN	0	-0.001	-0.005	29.042	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	271	VAL	0	-0.030	-0.013	31.071	0.004	0.004	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.018	-0.009	25.554	0.003	0.003	0.000	0.000	0.000	0.000
173	A	273	ASN	0	0.027	0.010	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	274	LYS	1	0.842	0.922	31.859	0.081	0.081	0.000	0.000	0.000	0.000
175	A	275	VAL	0	-0.021	-0.007	31.058	0.006	0.006	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.835	0.916	29.137	0.162	0.162	0.000	0.000	0.000	0.000
177	A	277	GLY	0	0.036	0.014	32.214	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.079	-0.044	35.620	0.009	0.009	0.000	0.000	0.000	0.000
179	A	279	ARG	1	0.809	0.864	33.787	0.109	0.109	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.823	-0.868	38.341	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	281	VAL	0	0.048	0.011	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	282	GLY	0	0.010	0.012	39.486	0.001	0.001	0.000	0.000	0.000	0.000
183	A	283	THR	0	-0.012	-0.027	38.606	0.001	0.001	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.010	0.007	34.129	0.000	0.000	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.007	-0.010	35.807	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	286	THR	0	-0.039	-0.026	37.600	0.004	0.004	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.006	-0.005	34.473	0.002	0.002	0.000	0.000	0.000	0.000
188	A	288	LEU	0	0.003	0.008	31.141	0.000	0.000	0.000	0.000	0.000	0.000
189	A	289	THR	0	-0.052	-0.034	34.015	0.004	0.004	0.000	0.000	0.000	0.000
190	A	290	LYS	1	0.821	0.917	35.987	0.055	0.055	0.000	0.000	0.000	0.000
191	A	291	ILE	0	0.031	0.028	29.397	0.000	0.000	0.000	0.000	0.000	0.000
192	A	292	LEU	0	-0.014	-0.006	31.184	0.002	0.002	0.000	0.000	0.000	0.000
193	A	293	PRO	0	-0.012	-0.003	32.615	0.004	0.004	0.000	0.000	0.000	0.000
194	A	294	GLY	0	0.030	0.022	31.917	0.005	0.005	0.000	0.000	0.000	0.000
195	A	295	VAL	0	-0.039	-0.004	26.452	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	296	THR	0	0.012	0.007	23.783	0.012	0.012	0.000	0.000	0.000	0.000
197	A	297	THR	0	-0.032	-0.041	22.031	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	298	ASN	0	0.033	0.019	16.527	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	299	ILE	0	-0.002	0.008	20.685	0.007	0.007	0.000	0.000	0.000	0.000
200	A	300	SER	0	-0.023	-0.028	22.221	0.007	0.007	0.000	0.000	0.000	0.000
201	A	301	VAL	0	0.040	-0.008	24.393	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	302	ASN	0	-0.010	-0.003	25.102	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	303	GLU	-1	-0.765	-0.838	21.099	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	304	MET	0	0.013	0.014	24.207	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	305	ALA	0	0.001	0.001	26.683	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	306	GLY	0	-0.001	0.001	25.800	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	307	LEU	0	0.001	-0.005	21.365	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	308	ALA	0	-0.005	0.003	25.505	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	309	GLY	0	0.003	-0.003	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	310	GLY	0	0.035	0.013	26.284	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	311	ALA	0	-0.009	-0.007	27.356	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	312	ILE	0	-0.033	-0.020	28.656	0.000	0.000	0.000	0.000	0.000	0.000
213	A	313	SER	0	-0.029	-0.014	28.977	0.002	0.002	0.000	0.000	0.000	0.000
214	A	314	SER	0	-0.056	-0.036	27.193	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	315	TYR	0	0.012	0.010	23.389	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	316	MET	0	-0.013	0.008	26.920	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	317	ASP	-1	-0.847	-0.889	30.051	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	318	TYR	0	-0.057	-0.034	23.119	0.004	0.004	0.000	0.000	0.000	0.000
219	A	319	PRO	0	0.021	0.025	27.267	0.005	0.005	0.000	0.000	0.000	0.000
220	A	320	MET	0	0.005	0.003	26.289	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	321	TYR	0	-0.046	-0.045	23.727	0.004	0.004	0.000	0.000	0.000	0.000
222	A	322	GLN	0	0.028	0.023	23.489	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	323	PHE	0	0.058	0.023	17.436	0.012	0.012	0.000	0.000	0.000	0.000
224	A	324	ARG	1	0.798	0.873	21.083	0.204	0.204	0.000	0.000	0.000	0.000
225	A	325	LEU	0	0.020	0.050	15.555	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	326	PRO	0	0.020	-0.013	18.743	0.013	0.013	0.000	0.000	0.000	0.000
227	A	327	GLU	-1	-0.805	-0.897	18.264	-0.367	-0.367	0.000	0.000	0.000	0.000
228	A	328	ASP	-1	-0.873	-0.940	21.698	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	329	GLY	0	-0.039	-0.011	24.242	0.019	0.019	0.000	0.000	0.000	0.000
230	A	330	ALA	0	-0.024	0.009	20.167	0.006	0.006	0.000	0.000	0.000	0.000
231	A	331	PHE	0	0.011	-0.008	20.617	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	332	SER	0	-0.022	0.003	22.804	0.018	0.018	0.000	0.000	0.000	0.000
233	A	333	ALA	0	-0.006	-0.002	24.835	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	334	VAL	0	-0.024	-0.015	25.083	0.009	0.009	0.000	0.000	0.000	0.000
235	A	335	ASP	-1	-0.859	-0.929	27.228	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	336	VAL	0	-0.027	-0.001	24.218	0.005	0.005	0.000	0.000	0.000	0.000
237	A	337	ASP	-1	-0.895	-0.953	26.498	0.020	0.020	0.000	0.000	0.000	0.000
238	A	338	ALA	0	-0.066	-0.027	24.050	0.001	0.001	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.008	0.005	26.076	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	340	ASN	0	-0.068	-0.052	27.329	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	341	VAL	0	-0.005	-0.009	22.743	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.022	-0.011	22.319	0.003	0.003	0.000	0.000	0.000	0.000
243	A	343	ALA	0	0.014	0.005	20.476	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	344	ILE	0	0.021	0.001	15.641	0.004	0.004	0.000	0.000	0.000	0.000
245	A	345	ASP	-1	-0.898	-0.936	18.548	-0.158	-0.158	0.000	0.000	0.000	0.000
246	A	346	ASP	-1	-0.871	-0.936	16.039	-0.268	-0.268	0.000	0.000	0.000	0.000
247	A	347	TRP	0	-0.017	-0.028	12.097	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	348	ASP	-1	-0.847	-0.900	10.579	-0.506	-0.506	0.000	0.000	0.000	0.000
249	A	349	ALA	0	0.008	0.005	12.518	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	350	ALA	0	0.010	0.008	14.298	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	351	ARG	1	0.782	0.879	7.759	0.759	0.759	0.000	0.000	0.000	0.000
252	A	352	GLU	-1	-0.832	-0.900	11.367	-0.575	-0.575	0.000	0.000	0.000	0.000
253	A	353	HIS	1	0.818	0.889	13.099	0.397	0.397	0.000	0.000	0.000	0.000
254	A	354	LEU	0	0.010	0.017	11.862	0.037	0.037	0.000	0.000	0.000	0.000
255	A	355	GLN	0	-0.018	-0.001	6.980	0.092	0.092	0.000	0.000	0.000	0.000
256	A	356	ARG	1	0.825	0.878	12.388	0.547	0.547	0.000	0.000	0.000	0.000
257	A	357	PHE	0	-0.032	-0.008	15.749	0.066	0.066	0.000	0.000	0.000	0.000
258	A	358	ILE	0	-0.014	-0.011	13.196	0.065	0.065	0.000	0.000	0.000	0.000
259	A	359	TYR	0	-0.054	-0.064	9.601	0.150	0.150	0.000	0.000	0.000	0.000
260	A	360	GLU	-1	-0.796	-0.865	14.701	-0.332	-0.332	0.000	0.000	0.000	0.000
261	A	361	ASP	-1	-0.830	-0.909	16.240	-0.518	-0.518	0.000	0.000	0.000	0.000
262	A	362	THR	0	-0.080	-0.046	11.725	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	363	VAL	0	-0.006	-0.008	10.103	-0.139	-0.139	0.000	0.000	0.000	0.000
264	A	364	ASP	-1	-0.767	-0.882	12.295	-0.488	-0.488	0.000	0.000	0.000	0.000
265	A	365	PRO	0	-0.147	-0.081	11.676	0.057	0.057	0.000	0.000	0.000	0.000
266	A	366	ILE	0	-0.055	-0.012	7.881	0.032	0.032	0.000	0.000	0.000	0.000
267	A	367	TYR	0	-0.023	-0.027	8.959	0.174	0.174	0.000	0.000	0.000	0.000
268	A	368	GLY	0	0.001	0.016	14.156	0.079	0.079	0.000	0.000	0.000	0.000
269	A	369	PRO	0	-0.019	-0.006	17.091	-0.036	-0.036	0.000	0.000	0.000	0.000
270	A	370	SER	0	0.004	-0.002	19.671	0.036	0.036	0.000	0.000	0.000	0.000
271	A	371	THR	0	-0.041	-0.031	21.400	0.008	0.008	0.000	0.000	0.000	0.000
272	A	372	GLU	-1	-0.881	-0.893	21.000	-0.258	-0.258	0.000	0.000	0.000	0.000
273	A	373	THR	0	-0.071	-0.034	22.100	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	374	TYR	0	-0.020	-0.038	18.449	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	375	GLY	0	0.024	0.015	21.995	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	376	SER	0	-0.076	-0.047	23.513	0.025	0.025	0.000	0.000	0.000	0.000
277	A	377	GLU	-1	-0.873	-0.916	27.058	-0.194	-0.194	0.000	0.000	0.000	0.000
278	A	378	MET	0	-0.051	-0.005	28.106	0.005	0.005	0.000	0.000	0.000	0.000

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