FMO DATABASE

FMODB ID: 2LN3R

Calculation Name: 2PL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q72L02

Base Structure: X-ray

Registration Date: 2023-09-27

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2093875.562381
FMO2-HF: Nuclear repulsion	2018941.292748
FMO2-HF: Total energy	-74934.269632
FMO2-MP2: Total energy	-75158.034796

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
-16.904	-10.667	1.37	-3.553	-4.054	-0.012

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.008

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	30	GLN	0	0.019	0.005	3.029	-4.390	-1.222	0.121	-1.675	-1.613	0.009
4	A	31	ASN	0	0.014	-0.003	4.473	-2.107	-1.865	-0.001	-0.024	-0.217	0.000
5	A	32	PRO	0	-0.002	0.012	4.383	-0.395	-0.232	-0.001	-0.043	-0.120	0.000
6	A	33	LEU	0	0.080	0.046	7.002	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	34	ARG	1	0.902	0.944	8.614	-1.780	-1.780	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.011	-0.005	9.946	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.037	0.020	11.329	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	37	VAL	0	0.017	0.004	13.177	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	38	GLN	0	-0.035	-0.013	14.016	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.040	0.002	14.833	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	40	TYR	0	0.002	0.009	17.340	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	41	ALA	0	-0.023	-0.007	19.247	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.044	-0.015	19.330	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.004	0.014	22.262	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.805	0.897	20.267	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	45	TYR	0	0.104	0.034	19.639	0.003	0.003	0.000	0.000	0.000	0.000
19	A	46	ASP	-1	-0.788	-0.885	19.452	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.029	-0.015	17.249	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.000	-0.001	15.665	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	49	LEU	0	-0.002	-0.001	14.925	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.020	0.014	14.490	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.076	-0.033	10.187	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.037	0.004	10.199	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.884	-0.937	11.650	-0.377	-0.377	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.865	0.925	7.478	0.480	0.480	0.000	0.000	0.000	0.000
28	A	55	ALA	0	-0.010	0.002	6.766	-0.504	-0.504	0.000	0.000	0.000	0.000
29	A	56	LEU	0	0.062	0.030	7.362	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	57	LYS	1	0.854	0.930	7.680	0.921	0.921	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.945	-0.971	2.611	-8.493	-5.924	1.252	-1.809	-2.012	-0.021
32	A	59	ASN	0	-0.072	-0.047	5.377	-0.089	0.006	-0.001	-0.002	-0.092	0.000
33	A	60	PRO	0	-0.033	-0.019	7.497	0.256	0.256	0.000	0.000	0.000	0.000
34	A	61	GLN	0	-0.065	-0.022	11.005	0.117	0.117	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.774	-0.895	9.951	0.144	0.144	0.000	0.000	0.000	0.000
36	A	63	PRO	0	0.016	-0.007	12.039	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.851	-0.918	12.412	0.424	0.424	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.030	0.001	10.685	0.018	0.018	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.002	0.009	12.832	0.002	0.002	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.037	0.001	15.752	0.008	0.008	0.000	0.000	0.000	0.000
41	A	68	TRP	0	-0.039	-0.032	14.206	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.027	0.007	15.067	0.003	0.003	0.000	0.000	0.000	0.000
43	A	70	ALA	0	0.030	0.007	17.055	0.003	0.003	0.000	0.000	0.000	0.000
44	A	71	ARG	1	0.926	0.967	20.102	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.050	-0.050	18.239	0.016	0.016	0.000	0.000	0.000	0.000
46	A	73	GLN	0	0.022	0.008	20.038	0.007	0.007	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.025	0.006	22.640	0.000	0.000	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.849	0.925	23.760	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.050	-0.014	21.383	0.001	0.001	0.000	0.000	0.000	0.000
50	A	77	GLY	0	0.030	0.015	25.589	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	78	LEU	0	-0.044	-0.016	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.042	0.002	25.593	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	80	ASN	0	0.030	0.018	26.803	0.002	0.002	0.000	0.000	0.000	0.000
54	A	81	PRO	0	0.016	-0.002	22.638	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	82	ALA	0	0.055	0.036	22.662	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.035	-0.014	23.827	0.007	0.007	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.835	-0.916	23.600	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	85	ASN	0	0.025	0.002	19.031	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.023	0.009	21.166	0.007	0.007	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.829	0.904	23.537	0.086	0.086	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.012	-0.005	19.611	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	89	LEU	0	-0.066	0.000	17.710	0.001	0.001	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.024	-0.011	21.200	0.012	0.012	0.000	0.000	0.000	0.000
64	A	91	ALA	0	-0.017	0.000	23.936	0.004	0.004	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.927	0.963	17.713	0.167	0.167	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.008	0.000	18.725	0.004	0.004	0.000	0.000	0.000	0.000
67	A	94	PRO	0	0.075	0.051	21.470	0.017	0.017	0.000	0.000	0.000	0.000
68	A	95	ARG	1	0.955	0.984	23.022	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	96	TYR	0	0.023	0.014	17.029	0.005	0.005	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.041	0.004	21.840	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.022	0.011	20.765	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	99	GLY	0	0.043	0.014	21.846	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.017	-0.037	23.282	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	101	MET	0	-0.023	0.005	24.453	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	102	VAL	0	0.014	0.008	21.443	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.010	-0.010	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.020	0.003	27.349	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.945	-0.978	26.388	0.042	0.042	0.000	0.000	0.000	0.000
79	A	106	ALA	0	0.001	-0.007	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	107	TYR	0	0.007	-0.004	29.375	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.029	0.019	32.667	0.000	0.000	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.048	-0.018	31.148	0.000	0.000	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.012	-0.019	32.046	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.036	-0.015	34.811	0.000	0.000	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.924	0.972	35.076	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	113	GLN	0	-0.081	-0.029	34.215	0.000	0.000	0.000	0.000	0.000	0.000
87	A	114	ALA	0	-0.007	0.000	38.085	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	115	GLU	-1	-0.919	-0.934	40.476	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.827	-0.912	42.805	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.936	0.948	44.104	0.006	0.006	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.956	-0.983	45.184	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	119	ARG	1	0.873	0.928	37.847	0.033	0.033	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.028	0.003	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.860	0.912	40.325	0.002	0.002	0.000	0.000	0.000	0.000
95	A	122	GLY	0	0.060	0.039	40.969	0.002	0.002	0.000	0.000	0.000	0.000
96	A	123	TYR	0	0.054	0.025	36.059	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	LEU	0	0.013	0.007	36.353	0.002	0.002	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.831	-0.900	37.980	0.002	0.002	0.000	0.000	0.000	0.000
99	A	126	GLN	0	-0.050	-0.030	34.708	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	ALA	0	0.010	0.009	33.492	0.001	0.001	0.000	0.000	0.000	0.000
101	A	128	LEU	0	-0.001	0.001	34.115	0.005	0.005	0.000	0.000	0.000	0.000
102	A	129	SER	0	-0.031	-0.010	35.914	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	VAL	0	0.007	0.008	29.677	0.002	0.002	0.000	0.000	0.000	0.000
104	A	131	LEU	0	-0.002	0.003	30.652	0.006	0.006	0.000	0.000	0.000	0.000
105	A	132	LYS	1	0.829	0.904	32.593	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.904	-0.961	31.739	0.007	0.007	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.017	0.000	28.526	0.004	0.004	0.000	0.000	0.000	0.000
108	A	135	GLU	-1	-0.811	-0.884	30.017	0.047	0.047	0.000	0.000	0.000	0.000
109	A	136	ARG	1	0.865	0.930	32.455	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	137	VAL	0	-0.053	-0.013	26.085	0.002	0.002	0.000	0.000	0.000	0.000
111	A	138	ASN	0	-0.029	-0.024	26.682	0.007	0.007	0.000	0.000	0.000	0.000
112	A	139	PRO	0	0.047	0.027	29.970	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	ARG	1	0.945	0.981	31.461	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	141	TYR	0	0.044	0.024	23.864	0.013	0.013	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.085	0.041	29.785	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.037	0.010	26.551	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	144	LEU	0	0.030	0.026	28.757	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	145	HIS	0	-0.040	-0.009	31.107	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	146	LEU	0	0.033	0.021	30.888	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	147	GLN	0	-0.016	-0.025	29.452	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	148	ARG	1	0.816	0.900	33.222	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.005	-0.005	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	150	LEU	0	-0.019	-0.007	33.959	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	151	VAL	0	0.018	-0.008	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	152	TYR	0	0.011	-0.003	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	ALA	0	0.017	0.022	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	154	LEU	0	-0.035	0.010	37.357	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	155	LEU	0	0.003	0.002	41.340	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	GLY	0	-0.040	-0.015	43.725	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.876	-0.940	44.500	0.013	0.013	0.000	0.000	0.000	0.000
131	A	158	ARG	1	0.936	0.952	45.147	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	159	ASP	-1	-0.798	-0.910	45.884	0.021	0.021	0.000	0.000	0.000	0.000
133	A	160	LYS	1	0.815	0.888	43.338	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.002	0.005	41.424	0.003	0.003	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.701	-0.816	41.339	0.039	0.039	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.002	0.009	42.651	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.004	0.002	38.167	0.003	0.003	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.040	0.035	37.219	0.005	0.005	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.886	0.943	38.643	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	167	GLN	0	-0.023	-0.016	36.690	0.004	0.004	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.025	-0.031	34.513	0.005	0.005	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.048	-0.020	35.206	0.007	0.007	0.000	0.000	0.000	0.000
143	A	170	ALA	0	-0.045	-0.021	37.303	0.004	0.004	0.000	0.000	0.000	0.000
144	A	171	LEU	0	-0.123	-0.045	33.110	0.003	0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.919	-0.968	30.018	0.143	0.143	0.000	0.000	0.000	0.000
146	A	173	ASP	-1	-0.801	-0.886	33.671	0.075	0.075	0.000	0.000	0.000	0.000
147	A	174	THR	0	0.017	-0.009	31.259	0.004	0.004	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.073	0.017	32.816	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	176	GLU	-1	-0.913	-0.935	29.645	0.090	0.090	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.008	0.002	32.388	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.774	0.877	35.657	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	179	SER	0	0.030	-0.008	36.471	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	180	ALA	0	-0.010	0.017	36.227	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.004	-0.014	38.282	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	182	ALA	0	-0.001	0.004	41.254	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.848	-0.925	39.188	0.031	0.031	0.000	0.000	0.000	0.000
157	A	184	LEU	0	-0.062	-0.028	42.023	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	185	TYR	0	-0.077	-0.061	43.709	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.021	0.023	44.469	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.102	-0.046	45.093	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.088	-0.046	46.558	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.029	0.026	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	ARG	1	0.724	0.850	48.982	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	191	LEU	0	0.078	0.017	49.826	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.887	-0.937	50.039	0.031	0.031	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.855	-0.930	48.667	0.036	0.036	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.007	-0.008	45.982	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	LEU	0	-0.012	-0.007	45.527	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	ALA	0	-0.004	0.002	46.562	0.003	0.003	0.000	0.000	0.000	0.000
170	A	197	GLN	0	0.023	0.024	42.464	0.007	0.007	0.000	0.000	0.000	0.000
171	A	198	TYR	0	0.010	-0.016	39.740	0.006	0.006	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.009	0.015	42.153	0.004	0.004	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.879	0.959	39.803	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.001	-0.006	38.148	0.005	0.005	0.000	0.000	0.000	0.000
175	A	202	LEU	0	-0.039	-0.042	38.249	0.006	0.006	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.921	-0.944	40.175	0.070	0.070	0.000	0.000	0.000	0.000
177	A	204	GLN	0	-0.112	-0.066	35.911	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.003	0.002	34.254	0.009	0.009	0.000	0.000	0.000	0.000
179	A	206	PRO	0	0.094	0.062	36.115	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.847	0.911	35.458	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.809	-0.899	34.055	0.087	0.087	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.007	-0.018	35.435	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.818	-0.859	33.920	0.053	0.053	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.028	0.003	35.973	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.854	0.916	38.176	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	213	VAL	0	0.001	0.007	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.855	0.918	35.119	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	215	TYR	0	0.018	0.012	41.696	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	216	ALA	0	0.000	-0.004	44.175	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	217	SER	0	0.007	-0.015	44.349	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.020	-0.001	45.518	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.024	0.004	47.235	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.154	-0.047	48.498	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	221	LEU	0	-0.059	-0.030	51.022	-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:28:ALA)