FMO DATABASE

FMODB ID: VQ671

Calculation Name: 2ICU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICU

Chain ID: A

ChEMBL ID:

UniProt ID: P76318

Base Structure: X-ray

Registration Date: 2023-09-23

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2703431.688194
FMO2-HF: Nuclear repulsion	2617337.330276
FMO2-HF: Total energy	-86094.357918
FMO2-MP2: Total energy	-86348.725945

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:10:GLY)

Summations of interaction energy for fragment #1(A:10:GLY)

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.
-2.636	1.218	1.307	-2.138	-3.02	-0.006

Interaction energy analysis for fragmet #1(A:10:GLY)

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 : -0.003

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	12	PHE	0	0.018	0.018	3.792	-0.115	1.485	-0.023	-0.832	-0.744	0.000
4	A	13	ALA	0	0.011	0.030	6.953	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	14	GLN	0	-0.050	-0.039	10.737	0.006	0.006	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.046	-0.046	13.383	0.009	0.009	0.000	0.000	0.000	0.000
7	A	16	GLN	0	0.023	0.007	16.405	0.030	0.030	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.019	0.002	19.358	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.995	0.978	20.648	0.165	0.165	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.888	-0.957	21.674	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.822	-0.897	21.190	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.096	-0.083	15.885	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.003	-0.006	20.060	0.003	0.003	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.008	0.020	22.797	0.009	0.009	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.054	-0.035	21.582	0.007	0.007	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.066	-0.018	19.300	0.004	0.004	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.034	0.023	23.971	0.004	0.004	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.927	-0.958	26.818	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.915	-0.973	29.482	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.043	-0.034	30.654	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.782	-0.863	28.656	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.845	0.924	26.135	0.074	0.074	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.902	-0.938	26.736	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.053	-0.037	22.354	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.040	-0.021	25.849	0.005	0.005	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.001	0.005	26.420	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.908	-0.967	24.747	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.076	-0.027	25.452	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.954	-0.968	23.376	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	39	PRO	0	-0.065	-0.031	21.216	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.046	-0.016	15.754	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.002	0.004	17.909	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.833	0.910	10.999	0.581	0.581	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.076	0.031	13.033	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.038	-0.023	8.516	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.007	0.017	7.527	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.003	-0.013	5.642	-0.796	-0.796	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.000	-0.004	3.234	0.107	0.641	0.042	-0.176	-0.400	0.000
39	A	48	GLY	0	-0.022	-0.005	6.091	0.194	0.194	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.049	-0.016	9.277	0.211	0.211	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.907	0.949	10.949	0.259	0.259	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.031	-0.023	8.919	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.012	0.011	12.414	0.043	0.043	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.004	-0.012	12.261	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.002	0.011	15.101	0.024	0.024	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.009	-0.024	17.503	0.002	0.002	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.811	-0.911	20.073	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.809	0.899	22.070	0.131	0.131	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.927	-0.955	26.343	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.972	-0.978	29.482	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.042	-0.015	28.095	0.004	0.004	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.042	-0.037	22.559	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	62	HIS	0	0.050	0.027	22.847	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.009	-0.018	17.298	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.785	-0.870	18.612	-0.161	-0.161	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.054	-0.021	16.314	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	66	VAL	0	0.020	0.008	13.742	0.015	0.015	0.000	0.000	0.000	0.000
58	A	67	PHE	0	-0.005	0.011	12.225	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	68	TRP	0	-0.024	-0.012	2.869	-1.051	-0.490	0.369	-0.334	-0.596	-0.004
60	A	69	GLY	0	0.017	-0.003	8.501	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.019	-0.003	9.751	0.074	0.074	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.004	-0.002	12.687	0.004	0.004	0.000	0.000	0.000	0.000
63	A	72	PRO	0	0.029	0.023	15.043	0.019	0.019	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.039	0.008	18.081	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	74	TRP	0	-0.001	-0.002	20.890	0.011	0.011	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.000	-0.003	17.015	0.010	0.010	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.795	-0.878	15.046	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.707	0.857	14.455	0.097	0.097	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.004	-0.012	9.670	0.039	0.039	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.020	0.001	10.163	0.019	0.019	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.011	0.006	9.112	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	81	ILE	0	0.047	0.012	2.381	-0.668	-0.061	0.917	-0.676	-0.847	-0.002
73	A	82	ASN	0	0.010	0.006	3.809	-0.323	-0.185	0.000	-0.024	-0.113	0.000
74	A	83	ALA	0	0.011	0.012	7.276	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.903	0.959	10.462	-0.165	-0.165	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.105	0.047	12.540	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.829	-0.885	14.643	0.128	0.128	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.035	-0.028	16.252	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.031	0.019	14.726	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.053	0.030	16.768	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.047	-0.030	20.098	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.028	0.018	17.267	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.919	0.934	20.058	0.012	0.012	0.000	0.000	0.000	0.000
84	A	93	MET	0	0.007	0.017	16.361	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.053	0.003	12.818	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.961	1.003	17.777	0.026	0.026	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.002	-0.011	20.794	0.001	0.001	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.034	0.022	15.807	0.000	0.000	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.040	-0.007	15.422	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.065	-0.050	19.142	0.001	0.001	0.000	0.000	0.000	0.000
91	A	100	HIS	0	0.020	0.010	21.873	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	GLY	0	0.030	0.024	18.770	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.783	0.893	17.123	0.047	0.047	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.024	0.023	15.061	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	104	ILE	0	0.008	0.000	14.511	0.014	0.014	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.032	-0.003	9.179	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.045	0.024	12.111	0.008	0.008	0.000	0.000	0.000	0.000
98	A	107	ALA	0	-0.002	-0.005	10.586	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.743	-0.818	12.537	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.019	-0.003	11.131	0.067	0.067	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.029	-0.024	5.426	-0.230	-0.230	0.000	0.000	0.000	0.000
102	A	111	PHE	0	-0.028	-0.015	5.698	0.177	0.177	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.839	-0.901	4.762	3.093	3.269	-0.001	-0.009	-0.166	0.000
104	A	113	TRP	0	-0.080	-0.051	4.073	-0.897	-0.659	0.003	-0.087	-0.154	0.000
105	A	114	LYS	1	0.994	1.021	8.918	-0.307	-0.307	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.763	0.864	11.988	-0.358	-0.358	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.800	-0.896	13.756	0.223	0.223	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.077	0.044	16.693	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.844	-0.904	17.209	0.241	0.241	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.759	0.866	16.413	-0.231	-0.231	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.914	0.940	8.260	-1.084	-1.084	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.016	-0.008	12.634	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	122	PRO	0	0.003	0.024	9.928	0.082	0.082	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.016	-0.001	9.920	-0.166	-0.166	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.041	0.026	9.490	0.103	0.103	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.026	-0.020	8.866	0.004	0.004	0.000	0.000	0.000	0.000
117	A	126	TYR	0	0.026	0.013	11.375	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.839	0.910	14.122	0.043	0.043	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.008	0.004	17.234	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.845	-0.917	20.358	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	130	GLY	0	-0.017	-0.009	19.774	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.004	0.010	20.098	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.041	0.024	16.464	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.083	-0.038	10.068	0.032	0.032	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.064	0.023	13.998	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	135	MET	0	-0.042	-0.016	8.210	0.060	0.060	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.051	0.034	11.957	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.004	-0.003	11.289	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.017	-0.013	12.314	0.034	0.034	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.021	-0.017	13.054	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	140	SER	0	-0.023	0.011	15.308	0.029	0.029	0.000	0.000	0.000	0.000
132	A	141	THR	0	0.027	0.046	18.335	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.002	-0.004	21.136	0.006	0.006	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.050	0.000	15.827	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.877	-0.941	19.601	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.735	0.868	20.101	0.163	0.163	0.000	0.000	0.000	0.000
137	A	146	GLY	0	-0.029	-0.003	19.235	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	ASP	-1	-0.780	-0.887	17.935	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.906	-0.962	17.118	-0.282	-0.282	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.058	-0.025	15.512	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-1.013	-1.010	14.910	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.041	0.019	13.394	0.016	0.016	0.000	0.000	0.000	0.000
143	A	152	PHE	0	-0.010	-0.018	8.520	0.035	0.035	0.000	0.000	0.000	0.000
144	A	153	LEU	0	-0.064	-0.036	8.498	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.035	0.023	6.021	0.018	0.018	0.000	0.000	0.000	0.000
146	A	155	VAL	0	0.005	-0.004	8.136	0.100	0.100	0.000	0.000	0.000	0.000
147	A	156	THR	0	-0.012	0.000	6.837	0.033	0.033	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.015	-0.003	9.809	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.009	-0.008	11.261	0.060	0.060	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.034	-0.006	12.034	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.778	-0.891	13.363	0.125	0.125	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.011	-0.035	16.478	0.010	0.010	0.000	0.000	0.000	0.000
153	A	162	GLY	0	0.057	0.022	18.196	0.012	0.012	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.007	0.008	11.936	0.024	0.024	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.045	-0.013	13.422	0.061	0.061	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.920	-0.945	15.438	0.244	0.244	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.127	-0.060	10.342	0.030	0.030	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.002	-0.016	7.016	0.055	0.055	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.862	-0.928	10.623	0.398	0.398	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.692	0.820	7.808	-0.369	-0.369	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.825	0.913	7.869	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	171	PRO	0	0.044	0.022	6.194	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.010	-0.002	8.515	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.032	-0.017	11.449	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.020	0.017	13.586	0.021	0.021	0.000	0.000	0.000	0.000
166	A	175	SER	0	0.006	0.004	17.131	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.057	0.016	20.229	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.917	-0.943	21.858	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.033	0.012	20.744	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.034	-0.024	18.698	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.852	0.898	20.056	0.056	0.056	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.837	-0.920	23.255	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.087	-0.050	15.663	0.011	0.011	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.053	-0.028	19.297	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.837	0.941	21.478	0.039	0.039	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.016	-0.016	24.978	0.005	0.005	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.943	-0.951	26.494	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.013	0.030	24.444	0.006	0.006	0.000	0.000	0.000	0.000
179	A	188	SER	0	-0.028	-0.022	25.636	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.059	0.003	23.052	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.903	0.944	23.439	0.010	0.010	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.801	-0.901	25.588	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.054	0.035	20.765	0.003	0.003	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.088	-0.054	21.092	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.960	-0.975	22.160	0.006	0.006	0.000	0.000	0.000	0.000
186	A	195	ILE	0	0.084	0.053	20.915	0.005	0.005	0.000	0.000	0.000	0.000
187	A	196	ALA	0	-0.061	-0.035	17.767	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.076	-0.035	18.760	0.011	0.011	0.000	0.000	0.000	0.000
189	A	198	SER	0	-0.047	-0.023	21.062	0.007	0.007	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.060	0.029	21.112	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	CYS	0	-0.073	-0.031	15.986	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.005	0.000	16.125	0.002	0.002	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.019	0.024	16.210	0.020	0.020	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.047	-0.006	15.813	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	204	ASN	0	-0.010	0.004	17.043	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	GLN	0	-0.028	-0.015	18.936	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	206	PHE	0	-0.023	-0.008	14.041	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.034	-0.008	16.606	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	TRP	0	0.023	-0.002	13.728	0.013	0.013	0.000	0.000	0.000	0.000
200	A	209	HIS	0	-0.022	-0.001	14.675	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	210	PRO	0	-0.021	-0.004	14.329	0.030	0.030	0.000	0.000	0.000	0.000
202	A	211	VAL	0	0.061	0.037	11.898	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	212	SER	0	0.048	0.020	14.981	0.050	0.050	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.904	0.923	13.248	-0.292	-0.292	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.016	-0.001	12.923	0.043	0.043	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.097	0.070	8.808	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	216	GLY	0	-0.008	0.003	8.501	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.018	-0.011	8.836	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	218	VAL	0	0.078	0.031	7.774	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.925	0.970	10.474	0.148	0.148	0.000	0.000	0.000	0.000
211	A	220	ASN	0	-0.056	-0.028	13.383	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	221	GLN	0	-0.021	-0.048	11.218	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.044	0.047	15.178	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.068	0.012	16.164	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.905	-0.959	17.682	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.086	-0.039	12.428	0.037	0.037	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.022	0.014	12.344	0.043	0.043	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.003	0.008	14.583	0.024	0.024	0.000	0.000	0.000	0.000
219	A	228	PRO	0	-0.006	0.010	17.280	0.026	0.026	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.066	-0.025	17.718	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)