FMO DATABASE

FMODB ID: 7GV2K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3811499.768504
FMO2-HF: Nuclear repulsion	3701913.889046
FMO2-HF: Total energy	-109585.879457
FMO2-MP2: Total energy	-109902.085203

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.
-1.297	0.341	0.002	-0.708	-0.932	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 : -0.038 / q_NPA : -0.040

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	-0.030	-0.016	3.574	-1.868	-0.230	0.002	-0.708	-0.932	0.001
4	A	104	LYS	1	0.851	0.914	6.121	0.230	0.230	0.000	0.000	0.000	0.000
5	A	105	ASP	-1	-0.714	-0.830	7.741	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	106	PRO	0	-0.039	-0.012	10.854	0.051	0.051	0.000	0.000	0.000	0.000
7	A	107	MET	0	-0.093	-0.048	13.407	0.021	0.021	0.000	0.000	0.000	0.000
8	A	108	VAL	0	0.000	-0.003	13.509	0.006	0.006	0.000	0.000	0.000	0.000
9	A	109	LEU	0	-0.039	0.005	13.863	0.003	0.003	0.000	0.000	0.000	0.000
10	A	110	ASN	0	0.022	0.020	11.475	0.001	0.001	0.000	0.000	0.000	0.000
11	A	111	ILE	0	0.007	0.000	14.990	0.017	0.017	0.000	0.000	0.000	0.000
12	A	112	MET	0	-0.003	0.009	14.716	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	113	LEU	0	-0.017	-0.012	17.259	0.003	0.003	0.000	0.000	0.000	0.000
14	A	114	PHE	0	0.022	-0.005	16.869	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.016	0.016	22.370	0.001	0.001	0.000	0.000	0.000	0.000
16	A	116	SER	0	-0.041	-0.063	25.851	0.000	0.000	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.773	-0.885	27.592	0.001	0.001	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.899	-0.956	29.485	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	119	ARG	1	0.925	0.950	28.941	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	120	PRO	0	-0.016	-0.016	27.159	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.039	0.035	29.478	0.000	0.000	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.981	-1.002	31.046	0.003	0.003	0.000	0.000	0.000	0.000
23	A	123	THR	0	-0.067	-0.017	30.699	0.000	0.000	0.000	0.000	0.000	0.000
24	A	124	GLY	0	-0.016	-0.010	26.795	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	125	TYR	0	0.011	-0.003	22.678	0.003	0.003	0.000	0.000	0.000	0.000
26	A	126	GLY	0	-0.003	0.027	25.838	0.001	0.001	0.000	0.000	0.000	0.000
27	A	127	ARG	1	0.897	0.937	25.522	0.002	0.002	0.000	0.000	0.000	0.000
28	A	128	SER	0	-0.036	0.003	22.889	0.001	0.001	0.000	0.000	0.000	0.000
29	A	129	ASP	-1	-0.859	-0.929	23.431	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	130	THR	0	-0.038	-0.009	23.892	0.000	0.000	0.000	0.000	0.000	0.000
31	A	131	MET	0	0.016	0.015	15.830	0.000	0.000	0.000	0.000	0.000	0.000
32	A	132	MET	0	-0.017	-0.016	20.085	0.000	0.000	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.027	0.010	13.517	0.002	0.002	0.000	0.000	0.000	0.000
34	A	134	LEU	0	-0.009	0.003	17.563	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	135	SER	0	0.011	-0.012	15.489	0.003	0.003	0.000	0.000	0.000	0.000
36	A	136	ILE	0	-0.056	-0.035	17.998	0.000	0.000	0.000	0.000	0.000	0.000
37	A	137	ASP	-1	-0.722	-0.866	17.988	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.057	0.013	18.673	0.008	0.008	0.000	0.000	0.000	0.000
39	A	139	ARG	1	0.772	0.869	14.383	0.130	0.130	0.000	0.000	0.000	0.000
40	A	140	ASN	0	-0.037	-0.020	18.449	0.007	0.007	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.881	0.951	21.599	0.035	0.035	0.000	0.000	0.000	0.000
42	A	142	LYS	1	0.880	0.925	21.915	0.033	0.033	0.000	0.000	0.000	0.000
43	A	143	LEU	0	-0.034	-0.006	22.005	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	144	LYS	1	0.793	0.907	18.612	0.049	0.049	0.000	0.000	0.000	0.000
45	A	145	LEU	0	0.006	-0.007	20.185	0.000	0.000	0.000	0.000	0.000	0.000
46	A	146	THR	0	0.031	0.014	16.566	0.001	0.001	0.000	0.000	0.000	0.000
47	A	147	SER	0	-0.045	-0.011	18.774	0.000	0.000	0.000	0.000	0.000	0.000
48	A	148	PHE	0	0.039	0.027	14.033	0.001	0.001	0.000	0.000	0.000	0.000
49	A	149	MET	0	-0.002	0.006	19.022	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	150	ARG	1	0.826	0.917	20.835	0.000	0.000	0.000	0.000	0.000	0.000
51	A	151	ASP	-1	-0.796	-0.889	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	152	THR	0	-0.018	-0.033	17.722	0.001	0.001	0.000	0.000	0.000	0.000
53	A	153	TYR	0	-0.028	-0.008	19.385	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	154	VAL	0	0.005	-0.001	14.339	0.005	0.005	0.000	0.000	0.000	0.000
55	A	155	ASN	0	-0.027	-0.022	12.013	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	156	VAL	0	0.038	0.020	12.744	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	157	PRO	0	0.009	-0.008	10.787	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.972	-0.990	13.226	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	159	TRP	0	-0.035	-0.020	16.223	0.014	0.014	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.031	0.003	16.453	0.008	0.008	0.000	0.000	0.000	0.000
61	A	161	ASP	-1	-0.860	-0.932	16.123	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	162	THR	0	-0.004	-0.015	18.105	0.008	0.008	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.926	0.987	19.235	0.006	0.006	0.000	0.000	0.000	0.000
64	A	164	LEU	0	0.021	0.013	15.745	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	165	THR	0	-0.011	-0.006	18.689	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	166	HIS	0	-0.064	-0.043	21.179	0.003	0.003	0.000	0.000	0.000	0.000
67	A	167	ALA	0	0.057	0.044	16.540	0.000	0.000	0.000	0.000	0.000	0.000
68	A	168	TYR	0	0.003	0.013	18.570	0.003	0.003	0.000	0.000	0.000	0.000
69	A	169	SER	0	-0.021	-0.014	20.499	0.002	0.002	0.000	0.000	0.000	0.000
70	A	170	TYR	0	-0.060	-0.036	20.306	0.002	0.002	0.000	0.000	0.000	0.000
71	A	171	GLY	0	0.022	-0.002	18.928	0.000	0.000	0.000	0.000	0.000	0.000
72	A	172	GLY	0	-0.022	-0.003	19.170	0.005	0.005	0.000	0.000	0.000	0.000
73	A	173	PRO	0	-0.007	-0.018	18.335	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	174	ALA	0	0.016	0.007	15.389	0.000	0.000	0.000	0.000	0.000	0.000
75	A	175	LEU	0	0.049	0.060	13.859	0.001	0.001	0.000	0.000	0.000	0.000
76	A	176	ALA	0	0.007	-0.007	13.859	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	177	ILE	0	-0.010	-0.012	10.993	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	178	GLU	-1	-0.891	-0.934	9.157	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.022	-0.027	9.216	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	180	ILE	0	-0.007	0.007	10.780	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	181	GLU	-1	-0.812	-0.903	5.995	0.149	0.149	0.000	0.000	0.000	0.000
82	A	182	ARG	1	0.872	0.946	6.017	0.266	0.266	0.000	0.000	0.000	0.000
83	A	183	ASN	0	-0.108	-0.065	7.079	0.039	0.039	0.000	0.000	0.000	0.000
84	A	184	PHE	0	0.015	0.000	8.889	0.067	0.067	0.000	0.000	0.000	0.000
85	A	185	GLY	0	0.026	0.022	5.075	0.111	0.111	0.000	0.000	0.000	0.000
86	A	186	ILE	0	-0.020	-0.003	5.795	-0.340	-0.340	0.000	0.000	0.000	0.000
87	A	187	ASP	-1	-0.814	-0.915	6.497	0.405	0.405	0.000	0.000	0.000	0.000
88	A	188	ILE	0	-0.082	-0.043	7.802	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.830	-0.897	11.153	0.080	0.080	0.000	0.000	0.000	0.000
90	A	190	ARG	1	0.752	0.858	13.521	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	191	TYR	0	0.050	0.021	16.194	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	192	ALA	0	-0.016	0.009	18.396	0.002	0.002	0.000	0.000	0.000	0.000
93	A	193	VAL	0	-0.012	0.002	22.088	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	194	VAL	0	0.005	-0.004	24.068	0.000	0.000	0.000	0.000	0.000	0.000
95	A	195	TYR	0	-0.016	-0.003	27.046	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	196	PHE	0	0.054	0.009	28.876	0.000	0.000	0.000	0.000	0.000	0.000
97	A	197	ASP	-1	-0.905	-0.942	32.660	0.003	0.003	0.000	0.000	0.000	0.000
98	A	198	THR	0	0.016	0.001	31.467	0.000	0.000	0.000	0.000	0.000	0.000
99	A	199	PHE	0	-0.040	-0.023	29.896	0.000	0.000	0.000	0.000	0.000	0.000
100	A	200	PRO	0	-0.028	0.011	35.214	0.000	0.000	0.000	0.000	0.000	0.000
101	A	201	GLY	0	0.054	0.009	38.175	0.000	0.000	0.000	0.000	0.000	0.000
102	A	202	ILE	0	0.015	0.014	33.078	0.000	0.000	0.000	0.000	0.000	0.000
103	A	203	VAL	0	0.025	0.026	36.359	0.000	0.000	0.000	0.000	0.000	0.000
104	A	204	ASP	-1	-0.823	-0.919	38.416	0.000	0.000	0.000	0.000	0.000	0.000
105	A	205	THR	0	-0.099	-0.063	38.402	0.000	0.000	0.000	0.000	0.000	0.000
106	A	206	LEU	0	-0.012	-0.010	34.645	0.000	0.000	0.000	0.000	0.000	0.000
107	A	207	GLY	0	-0.044	-0.008	39.334	0.000	0.000	0.000	0.000	0.000	0.000
108	A	208	GLY	0	-0.023	-0.008	41.123	0.000	0.000	0.000	0.000	0.000	0.000
109	A	209	ILE	0	-0.055	-0.037	35.663	0.000	0.000	0.000	0.000	0.000	0.000
110	A	210	GLU	-1	-0.927	-0.963	38.839	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	211	VAL	0	-0.007	-0.001	36.990	0.000	0.000	0.000	0.000	0.000	0.000
112	A	212	GLU	-1	-0.869	-0.940	38.535	0.000	0.000	0.000	0.000	0.000	0.000
113	A	213	MET	0	-0.067	-0.039	37.043	0.000	0.000	0.000	0.000	0.000	0.000
114	A	214	THR	0	0.059	0.021	41.106	0.000	0.000	0.000	0.000	0.000	0.000
115	A	215	GLN	0	0.024	-0.006	44.022	0.000	0.000	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.020	0.035	43.044	0.000	0.000	0.000	0.000	0.000	0.000
117	A	217	GLU	-1	-0.899	-0.947	42.026	0.000	0.000	0.000	0.000	0.000	0.000
118	A	218	ALA	0	0.077	0.016	43.637	0.000	0.000	0.000	0.000	0.000	0.000
119	A	219	ASP	-1	-0.934	-0.936	47.023	0.001	0.001	0.000	0.000	0.000	0.000
120	A	220	VAL	0	0.005	0.000	42.478	0.000	0.000	0.000	0.000	0.000	0.000
121	A	221	MET	0	-0.065	-0.025	42.078	0.000	0.000	0.000	0.000	0.000	0.000
122	A	222	ASN	0	-0.071	-0.037	45.463	0.000	0.000	0.000	0.000	0.000	0.000
123	A	223	GLU	-1	-0.960	-0.975	47.665	0.000	0.000	0.000	0.000	0.000	0.000
124	A	224	SER	0	-0.033	0.008	44.464	0.000	0.000	0.000	0.000	0.000	0.000
125	A	225	VAL	0	-0.063	-0.030	46.407	0.000	0.000	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.026	-0.002	48.793	0.000	0.000	0.000	0.000	0.000	0.000
127	A	227	PRO	0	0.091	0.026	52.408	0.000	0.000	0.000	0.000	0.000	0.000
128	A	228	GLU	-1	-0.962	-0.976	54.827	0.000	0.000	0.000	0.000	0.000	0.000
129	A	229	PHE	0	-0.130	-0.063	49.845	0.000	0.000	0.000	0.000	0.000	0.000
130	A	230	ALA	0	-0.054	-0.016	50.140	0.000	0.000	0.000	0.000	0.000	0.000
131	A	231	ASN	0	-0.037	-0.013	49.724	0.000	0.000	0.000	0.000	0.000	0.000
132	A	232	PHE	0	-0.032	-0.043	44.734	0.000	0.000	0.000	0.000	0.000	0.000
133	A	233	THR	0	-0.041	-0.033	47.642	0.000	0.000	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.986	-1.001	46.221	0.001	0.001	0.000	0.000	0.000	0.000
135	A	235	GLY	0	0.038	0.025	44.615	0.000	0.000	0.000	0.000	0.000	0.000
136	A	236	LYS	1	0.868	0.941	41.321	0.001	0.001	0.000	0.000	0.000	0.000
137	A	237	ASN	0	0.082	0.076	43.229	0.000	0.000	0.000	0.000	0.000	0.000
138	A	238	THR	0	-0.018	-0.014	42.433	0.000	0.000	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.011	0.011	38.502	0.000	0.000	0.000	0.000	0.000	0.000
140	A	240	ASN	0	0.080	0.049	41.833	0.000	0.000	0.000	0.000	0.000	0.000
141	A	241	GLY	0	0.002	-0.022	39.797	0.000	0.000	0.000	0.000	0.000	0.000
142	A	242	ALA	0	0.003	-0.019	40.271	0.000	0.000	0.000	0.000	0.000	0.000
143	A	243	THR	0	0.032	-0.002	42.031	0.000	0.000	0.000	0.000	0.000	0.000
144	A	244	ALA	0	0.017	0.017	37.209	0.000	0.000	0.000	0.000	0.000	0.000
145	A	245	LEU	0	-0.012	-0.008	36.307	0.000	0.000	0.000	0.000	0.000	0.000
146	A	246	VAL	0	0.003	-0.005	37.983	0.000	0.000	0.000	0.000	0.000	0.000
147	A	247	TYR	0	0.052	0.007	35.536	0.000	0.000	0.000	0.000	0.000	0.000
148	A	248	VAL	0	-0.025	-0.009	33.347	0.000	0.000	0.000	0.000	0.000	0.000
149	A	249	ARG	1	0.828	0.897	34.243	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	250	ILE	0	0.023	0.036	36.556	0.000	0.000	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.872	0.934	35.042	0.000	0.000	0.000	0.000	0.000	0.000
152	A	252	TYR	0	0.022	0.033	38.660	0.000	0.000	0.000	0.000	0.000	0.000
153	A	253	GLY	0	0.008	-0.005	40.804	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	VAL	0	-0.020	-0.044	37.170	0.000	0.000	0.000	0.000	0.000	0.000
155	A	255	GLY	0	0.029	0.021	36.104	0.000	0.000	0.000	0.000	0.000	0.000
156	A	256	ASP	-1	-0.792	-0.889	36.302	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	ASP	-1	-0.892	-0.951	31.582	0.000	0.000	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.072	0.029	28.110	0.000	0.000	0.000	0.000	0.000	0.000
159	A	259	GLY	0	0.076	0.037	31.635	0.000	0.000	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.897	0.956	32.280	0.000	0.000	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.040	-0.026	27.082	0.000	0.000	0.000	0.000	0.000	0.000
162	A	262	GLN	0	-0.005	-0.020	27.758	0.000	0.000	0.000	0.000	0.000	0.000
163	A	263	ARG	1	0.891	0.970	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	264	GLN	0	-0.068	-0.039	29.579	0.000	0.000	0.000	0.000	0.000	0.000
165	A	265	ARG	1	0.871	0.932	24.313	0.000	0.000	0.000	0.000	0.000	0.000
166	A	266	ASP	-1	-0.886	-0.945	28.349	0.000	0.000	0.000	0.000	0.000	0.000
167	A	267	PHE	0	-0.005	-0.008	31.009	0.000	0.000	0.000	0.000	0.000	0.000
168	A	268	MET	0	-0.008	-0.017	25.278	0.000	0.000	0.000	0.000	0.000	0.000
169	A	269	LEU	0	0.001	0.004	25.377	0.000	0.000	0.000	0.000	0.000	0.000
170	A	270	GLN	0	-0.005	0.001	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	271	VAL	0	-0.016	0.003	31.142	0.000	0.000	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.005	-0.005	25.530	0.000	0.000	0.000	0.000	0.000	0.000
173	A	273	ASN	0	0.051	0.017	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	274	LYS	1	0.856	0.932	31.401	0.001	0.001	0.000	0.000	0.000	0.000
175	A	275	VAL	0	-0.034	-0.027	30.949	0.000	0.000	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.867	0.947	28.954	0.010	0.010	0.000	0.000	0.000	0.000
177	A	277	GLY	0	-0.018	-0.006	31.826	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.037	-0.028	35.353	0.000	0.000	0.000	0.000	0.000	0.000
179	A	279	ARG	1	0.891	0.933	33.057	0.006	0.006	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.857	-0.892	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	281	VAL	0	0.064	0.014	38.344	0.000	0.000	0.000	0.000	0.000	0.000
182	A	282	GLY	0	0.028	0.025	39.055	0.000	0.000	0.000	0.000	0.000	0.000
183	A	283	THR	0	-0.029	-0.029	38.625	0.000	0.000	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.026	0.014	33.996	0.000	0.000	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.012	-0.015	35.562	0.001	0.001	0.000	0.000	0.000	0.000
186	A	286	THR	0	-0.019	-0.022	36.808	0.001	0.001	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.017	-0.003	33.768	0.000	0.000	0.000	0.000	0.000	0.000
188	A	288	LEU	0	0.007	0.004	30.707	0.000	0.000	0.000	0.000	0.000	0.000
189	A	289	THR	0	-0.069	-0.024	33.764	0.001	0.001	0.000	0.000	0.000	0.000
190	A	290	LYS	1	0.811	0.922	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	291	ILE	0	0.027	0.024	29.440	0.000	0.000	0.000	0.000	0.000	0.000
192	A	292	LEU	0	-0.026	-0.009	30.673	0.000	0.000	0.000	0.000	0.000	0.000
193	A	293	PRO	0	-0.012	-0.002	32.069	0.001	0.001	0.000	0.000	0.000	0.000
194	A	294	GLY	0	-0.005	-0.004	31.664	0.000	0.000	0.000	0.000	0.000	0.000
195	A	295	VAL	0	-0.002	0.006	26.122	0.000	0.000	0.000	0.000	0.000	0.000
196	A	296	THR	0	-0.010	0.004	23.634	0.000	0.000	0.000	0.000	0.000	0.000
197	A	297	THR	0	0.001	-0.033	21.625	0.000	0.000	0.000	0.000	0.000	0.000
198	A	298	ASN	0	0.009	0.013	16.389	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	299	ILE	0	0.004	0.003	20.439	0.006	0.006	0.000	0.000	0.000	0.000
200	A	300	SER	0	-0.005	0.008	21.928	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	301	VAL	0	0.073	0.010	24.187	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	302	ASN	0	-0.003	-0.010	25.760	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	303	GLU	-1	-0.809	-0.894	20.596	0.040	0.040	0.000	0.000	0.000	0.000
204	A	304	MET	0	0.008	0.001	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	305	ALA	0	-0.016	0.001	26.483	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	306	GLY	0	0.020	0.005	25.523	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	307	LEU	0	-0.005	0.007	21.433	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	308	ALA	0	0.020	0.019	25.569	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	309	GLY	0	0.007	0.002	28.883	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	310	GLY	0	0.007	-0.011	25.933	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	311	ALA	0	-0.010	-0.012	26.980	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	312	ILE	0	-0.044	-0.015	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	313	SER	0	-0.075	-0.038	29.299	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	314	SER	0	-0.006	-0.010	26.616	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	315	TYR	0	0.042	0.027	22.834	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	316	MET	0	-0.028	0.004	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	317	ASP	-1	-0.950	-0.972	29.789	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	318	TYR	0	-0.112	-0.044	22.838	0.000	0.000	0.000	0.000	0.000	0.000
219	A	319	PRO	0	0.025	0.030	27.125	0.002	0.002	0.000	0.000	0.000	0.000
220	A	320	MET	0	0.006	-0.006	25.881	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	321	TYR	0	0.008	0.006	23.679	0.000	0.000	0.000	0.000	0.000	0.000
222	A	322	GLN	0	0.056	0.045	23.396	0.000	0.000	0.000	0.000	0.000	0.000
223	A	323	PHE	0	0.042	0.012	17.929	0.000	0.000	0.000	0.000	0.000	0.000
224	A	324	ARG	1	0.882	0.946	20.922	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	325	LEU	0	0.029	0.050	16.019	0.003	0.003	0.000	0.000	0.000	0.000
226	A	326	PRO	0	0.014	-0.014	19.255	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	327	GLU	-1	-0.823	-0.917	19.715	0.025	0.025	0.000	0.000	0.000	0.000
228	A	328	ASP	-1	-0.928	-0.976	22.562	0.008	0.008	0.000	0.000	0.000	0.000
229	A	329	GLY	0	-0.054	-0.029	25.411	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	330	ALA	0	-0.036	0.001	21.003	0.000	0.000	0.000	0.000	0.000	0.000
231	A	331	PHE	0	0.048	0.016	21.602	0.002	0.002	0.000	0.000	0.000	0.000
232	A	332	SER	0	-0.009	0.005	23.546	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	333	ALA	0	-0.003	-0.014	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	334	VAL	0	-0.033	-0.002	24.931	0.000	0.000	0.000	0.000	0.000	0.000
235	A	335	ASP	-1	-0.949	-0.982	27.320	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	336	VAL	0	-0.008	-0.010	24.189	0.000	0.000	0.000	0.000	0.000	0.000
237	A	337	ASP	-1	-0.860	-0.936	26.666	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	338	ALA	0	-0.091	-0.034	24.099	0.000	0.000	0.000	0.000	0.000	0.000
239	A	339	GLY	0	-0.004	-0.007	26.110	0.000	0.000	0.000	0.000	0.000	0.000
240	A	340	ASN	0	-0.038	-0.019	27.678	0.001	0.001	0.000	0.000	0.000	0.000
241	A	341	VAL	0	-0.011	-0.006	22.858	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.017	-0.009	22.434	0.002	0.002	0.000	0.000	0.000	0.000
243	A	343	ALA	0	-0.006	-0.008	20.576	0.000	0.000	0.000	0.000	0.000	0.000
244	A	344	ILE	0	0.013	0.000	16.521	0.000	0.000	0.000	0.000	0.000	0.000
245	A	345	ASP	-1	-0.926	-0.955	18.426	0.037	0.037	0.000	0.000	0.000	0.000
246	A	346	ASP	-1	-0.881	-0.945	16.923	0.098	0.098	0.000	0.000	0.000	0.000
247	A	347	TRP	0	-0.002	-0.021	12.391	0.005	0.005	0.000	0.000	0.000	0.000
248	A	348	ASP	-1	-0.939	-0.968	11.984	0.260	0.260	0.000	0.000	0.000	0.000
249	A	349	ALA	0	0.031	0.028	13.067	0.010	0.010	0.000	0.000	0.000	0.000
250	A	350	ALA	0	-0.009	-0.002	14.501	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	351	ARG	1	0.865	0.931	8.155	-0.243	-0.243	0.000	0.000	0.000	0.000
252	A	352	GLU	-1	-0.827	-0.885	11.990	0.041	0.041	0.000	0.000	0.000	0.000
253	A	353	HIS	1	0.833	0.883	13.592	-0.079	-0.079	0.000	0.000	0.000	0.000
254	A	354	LEU	0	0.000	0.010	11.592	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	355	GLN	0	0.003	0.028	7.837	-0.098	-0.098	0.000	0.000	0.000	0.000
256	A	356	ARG	1	0.845	0.914	12.662	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	357	PHE	0	-0.016	0.000	15.599	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	358	ILE	0	-0.027	-0.005	13.517	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	359	TYR	0	0.004	-0.015	10.368	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	360	GLU	-1	-0.819	-0.905	14.229	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	361	ASP	-1	-0.889	-0.951	15.561	-0.089	-0.089	0.000	0.000	0.000	0.000
262	A	362	THR	0	-0.015	-0.002	11.003	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	363	VAL	0	-0.045	-0.037	9.971	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	364	ASP	-1	-0.841	-0.928	12.176	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	365	PRO	0	-0.130	-0.071	11.342	0.026	0.026	0.000	0.000	0.000	0.000
266	A	366	ILE	0	-0.051	-0.001	7.775	0.010	0.010	0.000	0.000	0.000	0.000
267	A	367	TYR	0	-0.034	-0.064	9.641	0.093	0.093	0.000	0.000	0.000	0.000
268	A	368	GLY	0	-0.011	0.011	13.921	0.002	0.002	0.000	0.000	0.000	0.000
269	A	369	PRO	0	-0.003	0.007	16.753	0.000	0.000	0.000	0.000	0.000	0.000
270	A	370	SER	0	0.004	-0.002	19.275	0.009	0.009	0.000	0.000	0.000	0.000
271	A	371	THR	0	-0.037	-0.018	20.853	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	372	GLU	-1	-0.946	-0.968	21.646	0.009	0.009	0.000	0.000	0.000	0.000
273	A	373	THR	0	-0.090	-0.030	22.090	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	374	TYR	0	0.041	0.007	19.331	0.005	0.005	0.000	0.000	0.000	0.000
275	A	375	GLY	0	0.024	0.011	22.596	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	376	SER	0	-0.066	-0.038	24.046	0.001	0.001	0.000	0.000	0.000	0.000
277	A	377	GLU	-1	-0.922	-0.970	27.275	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	378	MET	0	-0.075	-0.025	27.816	0.001	0.001	0.000	0.000	0.000	0.000

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