FMO DATABASE

FMODB ID: LZ8L9

Calculation Name: 1GGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGG

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEQ3

Base Structure: X-ray

Registration Date: 2023-09-20

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2497443.59989
FMO2-HF: Nuclear repulsion	2413438.440128
FMO2-HF: Total energy	-84005.159762
FMO2-MP2: Total energy	-84254.563185

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:5:LEU)

Summations of interaction energy for fragment #1(A:5: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.
-13.651	-1.906	6.998	-6.735	-12.005	-0.034

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.013

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	7	VAL	0	0.006	0.003	3.881	0.105	1.801	-0.011	-0.764	-0.921	0.004
4	A	8	ALA	0	-0.011	-0.012	5.481	0.069	0.069	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.016	-0.025	9.110	0.107	0.107	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.777	-0.898	12.255	-0.312	-0.312	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.059	-0.020	15.667	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.022	-0.026	18.126	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.014	0.023	18.510	0.033	0.033	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.015	0.027	20.117	0.005	0.005	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.037	-0.017	22.129	0.013	0.013	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.027	-0.016	17.254	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.765	-0.897	15.219	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.002	-0.010	17.306	0.022	0.022	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.849	0.925	18.964	0.374	0.374	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.019	-0.018	20.107	0.046	0.046	0.000	0.000	0.000	0.000
17	A	21	GLY	0	-0.012	-0.004	21.549	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.843	-0.923	20.411	-0.380	-0.380	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.007	0.028	16.793	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.013	-0.045	14.764	0.007	0.007	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.038	-0.018	16.278	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.091	0.037	17.798	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.030	-0.016	16.966	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.720	-0.862	13.264	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.019	0.002	12.391	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.802	-0.873	12.520	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.022	-0.009	12.513	0.035	0.035	0.000	0.000	0.000	0.000
28	A	32	TRP	0	0.030	0.009	3.451	-0.274	0.217	0.014	-0.096	-0.409	0.001
29	A	33	ALA	0	0.020	0.017	8.864	0.080	0.080	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.032	-0.018	10.449	0.069	0.069	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.045	0.011	7.430	0.054	0.054	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.017	0.015	5.668	0.147	0.147	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.850	0.922	6.781	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.865	-0.941	9.572	0.220	0.220	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.052	-0.016	6.159	0.016	0.016	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.753	0.881	7.324	-0.198	-0.198	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.014	0.006	2.385	-0.654	-0.264	1.826	-0.368	-1.848	0.002
38	A	42	ASP	-1	-0.877	-0.932	4.773	-0.704	-0.511	-0.001	-0.016	-0.176	0.000
39	A	43	TYR	0	-0.071	-0.050	2.444	-3.768	-0.650	0.657	-1.607	-2.168	-0.008
40	A	44	GLU	-1	-0.827	-0.888	3.517	-1.373	-0.787	0.007	-0.085	-0.507	0.000
41	A	45	LEU	0	0.016	0.008	5.715	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.778	0.860	8.478	1.863	1.863	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.018	0.015	10.475	0.089	0.089	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.067	-0.017	11.198	0.014	0.014	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.858	-0.927	15.660	-0.276	-0.276	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.010	-0.003	16.678	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.070	-0.039	17.246	0.001	0.001	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.021	0.012	16.595	0.026	0.026	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.023	0.011	11.598	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.006	-0.005	12.833	0.006	0.006	0.000	0.000	0.000	0.000
51	A	55	PRO	0	0.019	0.000	14.192	0.024	0.024	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.043	0.032	11.163	0.026	0.026	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.027	0.032	8.243	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.062	-0.045	10.696	0.081	0.081	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.053	-0.045	12.979	0.055	0.055	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.827	0.917	7.948	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.040	0.003	8.539	0.030	0.030	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.006	-0.001	6.382	-0.248	-0.248	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.839	-0.906	2.367	-6.616	-3.013	3.578	-3.364	-3.816	-0.035
60	A	64	LEU	0	-0.055	-0.036	2.984	-0.297	0.607	0.216	-0.196	-0.924	0.000
61	A	65	ALA	0	0.009	-0.002	6.188	-0.429	-0.429	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.065	-0.025	8.356	0.185	0.185	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.076	0.030	11.364	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.004	0.004	14.734	0.024	0.024	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.036	-0.004	12.959	0.016	0.016	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.038	-0.024	16.994	0.027	0.027	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.016	0.025	17.039	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.020	-0.004	19.552	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.809	-0.910	21.115	0.066	0.066	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.822	-0.903	22.494	0.020	0.020	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.899	0.954	18.031	0.047	0.047	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.865	0.932	17.950	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.793	0.897	18.727	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.015	0.004	17.843	0.010	0.010	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.005	-0.006	13.169	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.826	-0.901	12.085	0.277	0.277	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.007	-0.020	12.498	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.013	0.013	11.039	0.038	0.038	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.850	-0.924	12.817	0.198	0.198	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.024	-0.004	15.295	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.072	-0.048	13.906	0.026	0.026	0.000	0.000	0.000	0.000
82	A	86	TYR	0	0.022	0.018	16.768	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.830	0.920	19.825	0.002	0.002	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.026	-0.003	23.161	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.046	0.017	24.992	0.010	0.010	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.039	0.002	28.423	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.034	0.007	30.830	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.025	-0.008	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.002	0.017	35.242	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.021	-0.014	37.964	0.001	0.001	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.869	0.929	40.991	0.032	0.032	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.036	0.017	41.637	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.021	-0.014	43.069	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.045	-0.018	45.672	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.027	0.001	45.475	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.826	-0.890	47.167	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.008	-0.001	43.004	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.844	0.901	41.858	0.008	0.008	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.029	0.034	39.766	0.002	0.002	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.016	0.011	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.899	0.930	41.087	0.014	0.014	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.836	-0.913	46.535	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.061	-0.062	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.908	-0.944	51.643	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	109	GLY	0	-0.007	-0.003	52.370	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.780	0.917	47.999	0.015	0.015	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.006	0.002	46.866	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.007	-0.002	41.318	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.008	0.011	42.017	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.011	-0.005	37.657	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.919	0.957	31.893	0.066	0.066	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.031	-0.005	36.462	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.000	0.013	35.646	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	118	THR	0	0.017	-0.020	31.044	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.075	0.052	32.228	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.010	-0.006	33.670	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.027	-0.019	35.746	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.865	-0.940	35.963	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.025	0.015	35.705	0.003	0.003	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.023	-0.023	38.185	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.821	0.912	41.165	0.025	0.025	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.018	0.008	41.102	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	ASN	0	-0.007	-0.004	38.319	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.012	-0.012	40.501	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.912	0.964	44.544	0.009	0.009	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.011	0.002	45.392	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.864	0.923	48.445	0.017	0.017	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.803	-0.886	48.958	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.016	-0.007	41.925	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.809	0.894	44.563	0.029	0.029	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.039	0.022	41.350	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.042	0.024	40.135	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.008	0.003	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.010	0.001	35.421	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.069	0.017	31.750	0.005	0.005	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.834	-0.906	35.922	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	141	ASN	0	-0.018	-0.014	37.508	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.004	0.003	38.572	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.039	0.001	32.644	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	MET	0	0.012	0.010	39.769	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.843	-0.916	42.965	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.034	-0.003	40.495	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.025	0.021	43.557	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.022	0.002	44.444	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.006	0.000	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.832	0.909	47.915	0.030	0.030	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.042	0.029	44.520	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.803	-0.886	46.076	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.013	-0.020	41.489	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.018	0.002	36.756	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.068	-0.013	36.077	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	HIS	0	-0.008	-0.012	29.704	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.785	-0.880	27.415	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.002	-0.013	26.938	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.042	0.025	24.012	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	ASN	0	-0.019	-0.036	26.345	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.047	-0.017	28.511	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.011	0.001	28.156	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	0.047	0.023	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.043	0.030	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.025	-0.005	32.036	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.853	0.939	26.951	0.081	0.081	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.072	-0.052	28.970	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.018	-0.007	32.345	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.031	-0.014	35.267	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.002	-0.005	34.437	0.010	0.010	0.000	0.000	0.000	0.000
167	A	171	GLY	0	0.011	0.005	37.413	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.025	-0.011	40.359	0.006	0.006	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.016	-0.010	38.197	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.855	0.925	37.455	0.020	0.020	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.047	0.030	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.050	-0.031	36.433	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.006	0.006	36.593	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.778	-0.869	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.051	-0.054	28.706	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.005	0.020	30.814	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.896	-0.963	31.155	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.052	-0.003	27.686	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	GLN	0	-0.031	-0.020	24.374	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	GLN	0	0.025	-0.001	19.840	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	TYR	0	0.030	0.034	17.222	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.036	0.001	14.873	0.025	0.025	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.006	-0.006	8.059	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.006	0.015	11.098	0.079	0.079	0.000	0.000	0.000	0.000
185	A	189	PHE	0	0.059	0.006	5.521	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.029	0.023	7.104	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.817	0.916	9.955	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.024	0.020	11.775	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.026	-0.028	6.802	0.083	0.083	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.831	-0.906	8.412	0.612	0.612	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.799	-0.876	8.397	1.093	1.093	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.016	0.006	2.543	-0.988	-0.224	0.712	-0.239	-1.236	0.002
193	A	197	ARG	1	0.754	0.855	6.700	-0.454	-0.454	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.825	-0.914	9.134	0.419	0.419	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.798	0.863	6.412	-1.345	-1.345	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.004	0.004	5.925	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	201	ASN	0	0.016	0.000	8.736	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.002	0.006	12.109	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.040	0.020	10.317	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.028	-0.009	12.217	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.832	0.927	13.757	-0.302	-0.302	0.000	0.000	0.000	0.000
202	A	206	THR	0	0.073	0.037	15.452	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.041	-0.024	13.316	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.797	0.893	16.717	-0.165	-0.165	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.905	-0.957	19.798	0.176	0.176	0.000	0.000	0.000	0.000
206	A	210	ASN	0	0.011	0.019	17.552	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.022	0.015	21.711	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.031	-0.036	16.929	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	213	TYR	0	-0.074	-0.067	17.181	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.025	-0.017	19.375	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.794	-0.896	22.531	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.009	0.002	16.488	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.018	0.009	20.774	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.779	0.868	22.787	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.810	0.893	19.262	0.142	0.142	0.000	0.000	0.000	0.000
216	A	220	TRP	0	-0.037	-0.031	19.604	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.016	-0.019	21.706	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.047	-0.013	26.864	0.005	0.005	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.035	-0.016	28.250	0.005	0.005	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.821	-0.881	26.210	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)