FMO DATABASE

FMODB ID: 9GLZ2

Calculation Name: 1D02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D02

Chain ID: A

ChEMBL ID:

UniProt ID: P43642

Base Structure: X-ray

Registration Date: 2023-03-13

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2225698.440351
FMO2-HF: Nuclear repulsion	2147234.008886
FMO2-HF: Total energy	-78464.431465
FMO2-MP2: Total energy	-78699.124092

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-15.68	-7.948	4.021	-4.691	-7.063	-0.027

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.007

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	8	GLY	0	0.097	0.040	3.780	-2.288	-0.448	-0.012	-0.944	-0.885	0.006
4	A	9	ARG	1	0.886	0.943	6.072	-0.610	-0.610	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.032	0.021	8.062	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.001	0.003	10.677	0.117	0.117	0.000	0.000	0.000	0.000
7	A	12	TRP	0	0.057	0.000	12.789	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.022	-0.007	15.736	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.066	0.044	15.631	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.019	-0.005	17.101	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.015	-0.015	18.883	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.033	0.020	20.749	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.009	0.010	21.093	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.935	0.973	23.025	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.025	-0.017	25.015	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.084	-0.042	25.864	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.028	-0.018	27.675	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.008	0.005	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.931	-0.956	27.862	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.004	22.969	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.012	0.000	24.388	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.045	0.008	20.210	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.011	-0.016	20.176	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.018	0.001	19.453	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.019	0.022	19.134	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.016	-0.014	14.959	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.016	-0.012	14.870	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.037	0.034	15.133	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.033	-0.012	13.443	0.028	0.028	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.008	-0.015	10.802	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.893	-0.926	10.196	0.022	0.022	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.003	-0.003	8.306	0.064	0.064	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.081	-0.031	6.206	0.122	0.122	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.821	0.919	2.499	3.099	4.411	1.369	-0.678	-2.003	-0.002
35	A	40	TYR	0	-0.002	-0.006	4.599	-0.438	-0.309	-0.001	-0.013	-0.114	0.000
36	A	41	VAL	0	0.034	0.029	8.142	0.130	0.130	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.015	-0.002	10.860	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.076	-0.061	12.597	0.049	0.049	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.901	-0.957	17.118	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.900	0.951	20.825	0.136	0.136	0.000	0.000	0.000	0.000
41	A	46	PRO	0	-0.011	0.007	18.579	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.968	0.955	20.349	0.204	0.204	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.048	0.024	15.357	0.055	0.055	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.038	0.035	20.840	0.005	0.005	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.873	0.933	24.027	0.181	0.181	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.001	-0.002	26.299	0.024	0.024	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.053	-0.030	25.768	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.032	-0.014	29.595	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.023	0.044	33.354	0.005	0.005	0.000	0.000	0.000	0.000
50	A	55	GLN	0	0.031	0.007	29.468	0.012	0.012	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.061	-0.026	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.018	0.011	36.166	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.027	-0.012	39.158	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.018	0.005	42.317	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.834	-0.929	45.467	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.893	-0.946	48.211	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.025	-0.008	44.874	0.002	0.002	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.016	-0.008	43.673	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.854	0.919	47.500	0.065	0.065	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.923	-0.951	50.266	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.078	-0.014	44.486	0.000	0.000	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.025	-0.023	46.250	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.035	-0.030	45.922	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	69	PRO	0	-0.029	-0.007	43.293	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.026	0.014	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.034	-0.029	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.748	-0.823	38.172	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.005	-0.006	37.638	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.075	-0.049	35.489	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.045	-0.044	33.386	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.063	-0.020	33.567	0.000	0.000	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.019	-0.008	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	78	TRP	0	0.017	0.000	31.408	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.033	0.019	28.825	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.054	-0.026	25.990	0.013	0.013	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.050	-0.043	25.399	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.010	0.031	22.138	0.013	0.013	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.025	0.023	23.905	0.002	0.002	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.025	0.005	18.340	0.008	0.008	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.000	0.008	16.541	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.003	0.018	12.341	0.017	0.017	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.791	-0.864	9.470	-0.753	-0.753	0.000	0.000	0.000	0.000
83	A	88	ASN	0	0.017	0.007	5.737	-0.245	-0.245	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.043	-0.057	4.728	-0.181	-0.092	-0.001	-0.007	-0.081	0.000
85	A	90	GLU	-1	-0.877	-0.921	2.317	-15.206	-10.933	2.666	-3.023	-3.916	-0.031
86	A	91	THR	0	-0.050	-0.046	4.154	0.207	0.296	0.000	-0.026	-0.064	0.000
87	A	92	HIS	1	0.820	0.901	7.399	1.434	1.434	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.880	0.978	9.614	0.938	0.938	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.060	-0.052	11.455	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.008	0.020	14.167	0.039	0.039	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.004	-0.019	16.747	0.017	0.017	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.050	0.015	19.694	0.010	0.010	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.894	-0.952	21.927	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.035	0.019	23.797	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.759	0.869	27.202	0.132	0.132	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.865	0.916	27.294	0.095	0.095	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.042	-0.040	32.932	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.800	-0.894	36.442	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.013	-0.026	39.146	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	TRP	0	-0.086	-0.027	40.727	0.002	0.002	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.015	-0.006	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.773	-0.861	41.963	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.007	-0.004	45.331	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.774	0.890	41.765	0.035	0.035	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.825	-0.910	47.836	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.006	-0.025	46.979	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.007	0.003	46.616	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.002	0.007	44.879	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.044	0.029	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.867	0.917	43.027	0.039	0.039	0.000	0.000	0.000	0.000
111	A	116	GLY	0	-0.035	-0.002	42.014	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.006	-0.026	40.365	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.051	0.034	38.008	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.005	-0.001	34.450	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.805	-0.893	34.391	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.932	0.968	33.685	0.092	0.092	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.083	-0.050	30.084	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	123	CYS	0	0.027	0.014	30.633	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.948	0.986	30.604	0.136	0.136	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.032	-0.018	25.675	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.041	0.030	28.358	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.053	-0.021	30.802	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.076	0.024	30.478	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.020	-0.006	29.936	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.004	-0.008	27.735	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.024	0.033	26.071	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	132	LYS	1	0.993	0.994	24.879	0.155	0.155	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.000	0.011	24.563	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	134	TYR	0	0.033	-0.006	22.050	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.763	0.871	20.347	0.237	0.237	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.071	-0.041	19.632	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.055	-0.033	19.007	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	138	GLY	0	-0.001	0.017	16.464	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.069	0.035	15.061	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.034	-0.016	15.442	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.024	-0.036	17.431	0.080	0.080	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.876	-0.918	18.214	-0.277	-0.277	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.798	-0.908	20.210	-0.217	-0.217	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.897	-0.892	20.783	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.073	-0.017	18.720	0.017	0.017	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.003	0.003	22.199	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	147	PRO	0	0.000	-0.009	20.170	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.014	-0.011	20.424	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	149	TRP	0	0.019	0.009	18.472	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.043	-0.016	22.574	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.025	0.021	22.733	0.008	0.008	0.000	0.000	0.000	0.000
147	A	152	PHE	0	0.005	-0.009	25.885	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.746	-0.867	27.391	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.054	0.023	30.883	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.765	-0.877	34.422	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.032	0.002	34.013	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.037	-0.044	31.158	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.791	0.859	34.101	0.029	0.029	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.739	-0.834	36.955	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.007	-0.010	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.966	0.985	40.708	0.042	0.042	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.824	0.889	37.431	0.056	0.056	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.013	0.013	34.257	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.906	0.949	35.609	0.037	0.037	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.814	-0.877	37.674	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.005	0.000	31.866	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.050	-0.022	32.974	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.017	-0.020	33.869	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	169	TRP	0	-0.003	-0.016	33.815	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	170	TYR	0	-0.008	-0.008	27.242	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.810	-0.855	30.693	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.836	0.899	28.278	0.127	0.127	0.000	0.000	0.000	0.000
168	A	173	TYR	0	-0.008	0.004	25.333	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.021	-0.035	27.069	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.773	-0.866	22.083	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	176	ASN	0	-0.034	-0.023	21.940	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.030	-0.025	24.170	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.006	0.013	23.759	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.033	0.002	25.847	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	TRP	0	-0.002	-0.001	25.015	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.879	0.925	27.854	0.052	0.052	0.000	0.000	0.000	0.000
177	A	182	PRO	0	0.030	-0.002	30.597	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.020	-0.013	32.009	0.002	0.002	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.785	-0.860	27.677	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.032	-0.008	24.927	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.093	0.034	22.432	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.964	-0.989	20.252	0.026	0.026	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.855	0.914	20.518	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.010	0.010	20.497	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.001	-0.014	15.453	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	191	GLN	0	0.002	-0.003	17.015	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	HIS	0	0.015	0.021	18.642	0.004	0.004	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.036	0.007	11.790	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.027	-0.024	13.036	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.961	-0.984	14.667	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.825	0.920	17.437	0.105	0.105	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.029	-0.021	16.505	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.848	0.930	9.529	0.290	0.290	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.944	0.983	11.340	0.120	0.120	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.046	-0.056	12.325	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.014	-0.016	10.342	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.867	-0.913	6.867	-1.820	-1.820	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)