FMO DATABASE

FMODB ID: 2N67R

Calculation Name: 3LRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12959

Base Structure: X-ray

Registration Date: 2023-09-24

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3199035.137686
FMO2-HF: Nuclear repulsion	3098480.667904
FMO2-HF: Total energy	-100554.469781
FMO2-MP2: Total energy	-100854.28731

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-6.631	-2.461	4.503	-3.647	-5.022	-0.023

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.012

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	4	ARG	1	0.899	0.933	3.809	1.030	2.727	-0.011	-0.660	-1.025	0.004
4	A	5	LYS	1	0.875	0.929	5.465	1.606	1.606	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.044	0.016	8.615	0.096	0.096	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.788	-0.875	7.440	-1.507	-1.507	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.003	-0.019	8.719	0.292	0.292	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.007	-0.007	11.154	0.155	0.155	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.868	0.941	13.534	0.502	0.502	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.004	-0.013	12.825	0.085	0.085	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.049	-0.003	14.827	0.074	0.074	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.010	0.008	17.005	0.029	0.029	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.031	-0.022	16.496	0.038	0.038	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.032	-0.004	17.048	0.039	0.039	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.852	-0.958	19.853	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.963	-0.970	22.586	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.024	-0.022	20.703	0.028	0.028	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.915	0.987	24.429	0.075	0.075	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.070	-0.052	26.041	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.934	0.981	27.312	0.103	0.103	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.029	0.015	27.318	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.078	-0.041	31.229	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.031	-0.037	34.360	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.105	-0.036	35.204	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.848	-0.945	30.206	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.682	-0.821	30.097	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.886	0.928	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.014	-0.028	28.699	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.112	0.066	23.974	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.929	0.970	25.187	0.038	0.038	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.087	-0.041	25.810	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.001	0.001	23.331	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.022	0.003	21.301	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.901	-0.960	21.504	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.929	0.976	20.990	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.059	0.029	15.859	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.005	0.043	17.381	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.048	-0.039	18.845	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.040	-0.017	14.881	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.037	-0.030	11.935	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.025	-0.013	15.454	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.068	-0.019	17.209	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.037	0.003	16.900	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.024	0.005	15.553	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.042	0.006	10.450	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.004	-0.013	11.894	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.045	0.022	12.043	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.023	-0.006	9.890	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.034	-0.017	6.920	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.714	-0.792	6.832	-1.145	-1.145	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.013	-0.003	8.482	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.042	-0.026	2.291	-2.968	-1.619	4.505	-2.787	-3.066	-0.027
53	A	54	GLU	-1	-0.840	-0.915	3.571	-3.276	-2.913	0.006	-0.066	-0.303	0.000
54	A	55	PHE	0	-0.058	-0.044	4.615	-0.046	0.032	-0.001	-0.002	-0.075	0.000
55	A	56	TYR	0	-0.060	-0.034	7.639	0.124	0.124	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.955	-0.968	3.965	-0.839	-0.675	0.000	-0.036	-0.128	0.000
57	A	58	VAL	0	-0.038	-0.002	4.973	0.433	0.460	-0.001	-0.004	-0.021	0.000
58	A	59	THR	0	-0.113	-0.028	5.071	1.007	1.239	-0.001	-0.004	-0.226	0.000
59	A	60	LEU	0	-0.032	-0.021	6.928	-0.396	-0.396	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.037	-0.029	8.391	-0.226	-0.226	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.771	-0.916	6.606	1.068	1.068	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.001	-0.003	8.943	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.039	0.014	11.691	0.021	0.021	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.907	0.952	14.246	-0.256	-0.256	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.043	0.021	10.003	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.887	-0.948	14.304	0.732	0.732	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.023	-0.008	15.922	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.044	-0.025	14.270	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.056	-0.011	11.657	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.015	-0.003	17.724	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.007	0.003	21.475	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.055	-0.052	23.462	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.060	0.038	21.872	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.032	0.033	19.378	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.897	-0.963	19.439	0.289	0.289	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.088	-0.048	20.098	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.027	0.036	21.502	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.042	-0.038	15.517	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.048	-0.016	14.375	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.849	-0.939	17.417	0.253	0.253	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.040	-0.016	19.165	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.044	0.018	13.003	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.017	0.012	16.027	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.062	-0.028	16.884	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.025	0.004	17.653	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.025	0.007	15.808	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.016	0.012	18.780	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.050	-0.041	22.001	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.017	-0.006	19.648	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.004	-0.012	22.268	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.081	-0.041	23.407	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.048	-0.029	25.886	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.055	0.013	21.088	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.902	-0.937	24.371	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.001	-0.024	22.164	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.057	-0.034	21.643	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.930	-0.961	16.635	-0.254	-0.254	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.780	-0.910	17.283	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.016	0.017	17.104	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.016	-0.018	16.030	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.071	0.042	10.840	0.029	0.029	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.053	-0.039	12.649	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.058	-0.048	13.901	0.051	0.051	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.935	-0.942	9.899	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.097	-0.023	7.343	0.024	0.024	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.001	-0.003	9.990	0.152	0.152	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.043	0.009	12.787	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.876	-0.946	10.850	0.986	0.986	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.881	0.928	7.284	-1.028	-1.028	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.024	0.029	3.850	-0.272	-0.012	0.006	-0.088	-0.178	0.000
111	A	112	LEU	0	0.062	0.022	5.838	-0.626	-0.626	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.003	-0.004	7.601	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.003	-0.005	8.210	-0.158	-0.158	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.011	0.021	6.256	-0.147	-0.147	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.044	0.002	9.097	-0.123	-0.123	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.924	0.979	12.410	-0.529	-0.529	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.032	0.022	10.167	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.003	0.001	13.226	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.849	-0.946	14.847	0.047	0.047	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.801	0.937	16.978	-0.214	-0.214	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.009	-0.011	14.553	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.059	0.034	18.522	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.063	-0.052	20.392	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.044	0.008	20.633	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.879	-0.927	21.446	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.812	0.923	23.801	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.111	-0.058	26.544	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.014	0.002	26.162	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.013	0.010	28.063	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.018	-0.020	30.448	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.009	0.013	30.504	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.053	-0.029	32.788	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.059	-0.037	34.595	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.054	-0.001	31.354	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.058	0.054	31.793	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.047	-0.050	32.037	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.002	0.006	30.297	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.048	0.030	32.436	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.003	0.010	35.243	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.039	-0.041	34.905	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.900	-0.958	34.649	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.949	-0.961	37.752	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.083	-0.058	40.302	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.017	-0.022	39.429	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.884	-0.915	41.381	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.876	-0.970	43.258	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.047	-0.038	43.189	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.043	-0.016	42.212	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.113	-0.033	46.528	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.890	0.938	49.218	0.033	0.033	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.012	0.000	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.022	0.003	47.031	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.085	0.060	49.599	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.029	-0.042	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.881	-0.943	46.142	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.014	0.011	44.845	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.932	0.961	44.327	0.024	0.024	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.895	-0.960	41.299	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.062	0.038	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.004	0.013	39.409	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.895	0.950	38.691	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.005	-0.001	35.714	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.007	0.003	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.010	0.010	34.040	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.777	0.879	31.286	0.036	0.036	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.004	-0.013	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.100	0.058	26.528	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.008	-0.006	27.590	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.939	0.963	29.255	0.087	0.087	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.023	0.028	24.137	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.009	0.022	25.682	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.027	-0.021	27.321	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.020	0.016	24.404	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.027	-0.003	21.919	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.097	-0.050	24.356	0.008	0.008	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.703	-0.845	27.444	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.039	0.037	21.389	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.015	-0.016	22.147	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.057	-0.015	24.487	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.092	-0.073	27.222	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.883	0.953	24.315	0.064	0.064	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.040	-0.032	23.345	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.064	-0.069	13.274	0.034	0.034	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.808	-0.920	18.622	-0.283	-0.283	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.011	0.023	12.220	0.015	0.015	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.974	-0.968	15.800	-0.222	-0.222	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.015	-0.031	18.674	0.018	0.018	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.046	-0.010	11.598	0.031	0.031	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.024	0.005	12.992	0.035	0.035	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.021	-0.010	17.080	0.026	0.026	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.043	0.022	18.084	0.028	0.028	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.003	-0.007	16.790	0.032	0.032	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.041	-0.020	19.428	0.015	0.015	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.077	-0.037	21.719	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.027	0.000	22.688	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.834	-0.907	23.421	0.018	0.018	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.080	0.039	23.257	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.045	0.024	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.811	0.893	28.978	0.016	0.016	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.014	0.018	26.142	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.902	-0.952	29.555	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.942	0.972	31.465	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.785	-0.866	32.411	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.039	0.006	31.534	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.020	-0.004	34.483	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.847	0.942	37.277	0.015	0.015	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.024	-0.010	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.002	0.000	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.919	-0.950	40.249	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.122	-0.067	41.018	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.001	0.009	39.780	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.903	-0.947	43.706	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.855	0.934	46.161	0.014	0.014	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.006	-0.009	45.524	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.030	-0.011	45.943	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.930	0.955	48.082	0.010	0.010	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.085	-0.026	51.955	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.030	0.007	53.622	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.938	-0.957	53.093	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.086	0.005	47.790	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.046	-0.056	50.654	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.031	0.006	46.524	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.053	0.037	46.520	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.948	0.982	42.743	0.044	0.044	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.056	0.041	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	GLN	0	0.101	0.056	42.646	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.056	-0.037	40.748	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.043	0.010	36.050	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.002	-0.042	38.037	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.915	0.944	39.340	0.022	0.022	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.030	-0.002	33.727	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.011	-0.013	33.680	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.006	0.025	34.842	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.014	0.008	33.606	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.910	-0.964	33.072	0.008	0.008	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.019	0.022	27.128	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	CYS	0	0.020	0.002	28.875	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	ASN	0	0.005	0.006	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.048	0.030	27.180	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.029	-0.011	24.094	0.004	0.004	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.879	0.915	24.029	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.904	-0.928	24.976	0.041	0.041	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.002	0.010	19.909	0.012	0.012	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.077	-0.059	19.756	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.918	-0.965	20.459	0.061	0.061	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.037	-0.042	19.350	0.019	0.019	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.026	-0.016	14.928	0.023	0.023	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.045	-0.028	16.099	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.949	-0.960	18.373	0.124	0.124	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.082	-0.064	13.721	0.021	0.021	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.036	-0.015	10.737	0.078	0.078	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.924	-0.932	13.139	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.005	0.022	13.568	-0.046	-0.046	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.052	-0.034	15.705	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)