FMO DATABASE

FMODB ID: 17G2Z

Calculation Name: 2QH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QH5

Chain ID: A

ChEMBL ID:

UniProt ID: O24884

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3474421.815846
FMO2-HF: Nuclear repulsion	3374020.176784
FMO2-HF: Total energy	-100401.639062
FMO2-MP2: Total energy	-100695.923301

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-6.495	-1.013	2.811	-2.253	-6.04	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.034

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	3	ILE	0	-0.001	-0.007	3.391	-2.767	-0.669	0.038	-0.887	-1.250	0.001
4	A	4	LYS	1	0.835	0.923	5.744	0.909	0.909	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.065	-0.049	9.313	0.005	0.005	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	-0.001	12.324	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	0.005	14.819	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.015	0.008	18.128	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.002	-0.020	20.897	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.036	0.012	24.011	0.019	0.019	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.012	-0.022	34.009	0.002	0.002	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.007	0.012	30.867	0.000	0.000	0.000	0.000	0.000	0.000
13	A	26	LYS	1	1.020	0.994	31.860	0.105	0.105	0.000	0.000	0.000	0.000
14	A	27	GLN	0	0.014	0.011	26.322	0.014	0.014	0.000	0.000	0.000	0.000
15	A	28	PHE	0	0.032	0.008	26.523	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	29	LEU	0	-0.030	-0.005	30.261	0.008	0.008	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.780	0.870	29.584	0.094	0.094	0.000	0.000	0.000	0.000
18	A	31	LEU	0	0.001	-0.014	32.935	0.004	0.004	0.000	0.000	0.000	0.000
19	A	32	PHE	0	-0.053	-0.031	30.147	0.001	0.001	0.000	0.000	0.000	0.000
20	A	33	ASP	-1	-0.889	-0.946	30.943	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	34	HIS	0	-0.034	-0.014	32.078	0.000	0.000	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.833	0.916	25.644	0.130	0.130	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.014	-0.034	28.103	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	37	LEU	0	-0.014	-0.009	26.462	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	38	PHE	0	0.050	0.035	22.699	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.746	-0.840	22.837	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.041	-0.027	22.495	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.024	-0.015	20.362	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	42	PHE	0	0.041	0.026	18.054	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.817	0.900	17.602	0.125	0.125	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.867	0.928	17.322	0.246	0.246	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.043	0.037	13.841	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	46	ALA	0	0.044	0.023	12.957	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.059	-0.039	13.905	0.012	0.012	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.077	-0.032	10.529	0.018	0.018	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.027	0.013	8.429	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	50	ASP	-1	-0.849	-0.915	6.437	-1.250	-1.250	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.841	-0.920	9.767	0.085	0.085	0.000	0.000	0.000	0.000
39	A	52	THR	0	-0.071	-0.045	11.873	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.008	0.013	14.453	0.069	0.069	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.004	-0.002	16.172	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	55	VAL	0	0.029	0.026	19.061	0.028	0.028	0.000	0.000	0.000	0.000
43	A	56	CYS	0	0.002	-0.010	21.034	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	57	ASN	0	0.050	0.036	24.758	0.016	0.016	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.795	-0.892	28.174	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.830	0.916	29.421	0.068	0.068	0.000	0.000	0.000	0.000
47	A	60	HIS	0	0.004	-0.007	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	61	TYR	0	0.020	0.025	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	62	PHE	0	0.023	0.000	27.966	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.012	0.027	30.368	0.000	0.000	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.035	0.011	25.314	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.039	-0.022	25.569	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.958	-0.978	26.828	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	67	GLU	-1	-0.793	-0.877	27.316	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.005	0.009	21.452	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.937	0.981	24.287	0.049	0.049	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.007	-0.019	26.548	0.012	0.012	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.805	-0.892	21.707	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.021	0.000	20.232	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.920	0.956	20.647	0.096	0.096	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.017	-0.020	18.769	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.904	0.971	12.920	0.361	0.361	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.025	0.020	13.408	0.029	0.029	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.005	-0.009	14.998	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	78	GLY	0	0.051	0.033	17.460	0.046	0.046	0.000	0.000	0.000	0.000
66	A	79	PHE	0	0.002	-0.009	18.850	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.025	0.012	19.134	0.018	0.018	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.028	-0.025	21.492	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.779	-0.886	24.622	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.019	0.014	26.861	0.001	0.001	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.046	-0.032	30.286	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.028	-0.049	27.511	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.803	0.901	26.867	0.078	0.078	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.035	0.028	26.147	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.033	0.006	21.325	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	89	ALA	0	-0.014	0.000	20.774	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	90	ASN	0	0.011	-0.029	20.713	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	91	ALA	0	0.028	0.024	20.975	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.011	0.004	15.422	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.014	0.006	16.132	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	94	LEU	0	0.001	-0.006	17.134	0.007	0.007	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.016	-0.029	14.934	0.013	0.013	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.036	-0.013	12.521	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.011	-0.001	13.035	0.017	0.017	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.095	-0.021	14.855	0.043	0.043	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.074	-0.060	9.559	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.831	-0.884	6.658	0.373	0.373	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.794	0.900	8.123	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.863	-0.957	4.248	0.371	0.461	-0.001	-0.018	-0.071	0.000
90	A	103	ASP	-1	-0.824	-0.914	3.627	-1.603	-0.986	0.015	-0.153	-0.479	-0.001
91	A	104	LEU	0	-0.010	-0.016	2.455	-0.684	0.145	1.415	-0.397	-1.847	-0.001
92	A	105	LEU	0	0.026	0.012	5.446	0.038	0.038	0.000	0.000	0.000	0.000
93	A	106	ILE	0	0.024	0.009	8.250	0.072	0.072	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.001	0.003	11.061	0.078	0.078	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.003	-0.014	14.680	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	PRO	0	0.053	0.032	17.507	0.013	0.013	0.000	0.000	0.000	0.000
97	A	110	SER	0	-0.032	-0.020	21.132	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.877	-0.945	23.013	-0.162	-0.162	0.000	0.000	0.000	0.000
99	A	112	HIS	0	0.002	0.013	20.715	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.005	0.000	24.292	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	114	ILE	0	-0.052	-0.020	20.109	0.004	0.004	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.839	0.931	23.786	0.168	0.168	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.849	-0.908	22.578	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.050	0.007	17.859	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	118	GLN	0	-0.005	0.006	17.234	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.012	-0.005	18.269	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	120	TYR	0	-0.035	-0.052	15.272	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.834	-0.904	13.386	-0.476	-0.476	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.059	-0.040	13.309	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.007	0.015	14.343	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.043	0.016	10.018	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.883	0.927	9.070	0.444	0.444	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.886	0.948	9.094	0.310	0.310	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.048	0.023	11.143	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.024	0.015	4.654	-0.116	-0.017	-0.001	-0.003	-0.095	0.000
116	A	129	ASP	-1	-0.823	-0.892	6.586	-0.700	-0.700	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.009	-0.011	7.977	0.061	0.061	0.000	0.000	0.000	0.000
118	A	131	ALA	0	-0.002	0.008	7.402	0.071	0.071	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.023	-0.023	2.530	-2.322	-0.648	1.346	-0.789	-2.231	-0.009
120	A	133	LYS	1	0.749	0.871	5.657	0.700	0.700	0.000	0.000	0.000	0.000
121	A	134	GLY	0	-0.002	0.012	8.698	0.102	0.102	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.051	-0.037	10.449	0.082	0.082	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.035	-0.019	11.544	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.005	0.006	11.769	0.052	0.052	0.000	0.000	0.000	0.000
125	A	138	THR	0	0.034	0.022	14.421	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.021	-0.019	13.155	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.061	0.037	18.923	0.022	0.022	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.036	-0.024	22.515	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.014	0.008	25.316	0.007	0.007	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.001	0.017	28.599	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.812	-0.897	31.417	-0.115	-0.115	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.814	0.895	34.126	0.118	0.118	0.000	0.000	0.000	0.000
133	A	146	PRO	0	0.009	0.021	34.827	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.010	-0.001	32.800	0.005	0.005	0.000	0.000	0.000	0.000
135	A	148	THR	0	0.038	0.020	34.270	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.945	-0.955	33.125	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	150	PHE	0	-0.001	-0.001	27.678	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.028	0.020	27.336	0.008	0.008	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.075	-0.060	27.789	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.020	0.005	22.133	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.792	-0.866	26.190	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	155	SER	0	0.024	-0.004	23.816	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.042	-0.021	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	157	ASN	0	-0.009	-0.020	22.930	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.039	0.029	23.216	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.042	-0.002	16.625	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.828	-0.907	19.496	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	161	VAL	0	-0.005	-0.013	20.964	0.014	0.014	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.847	0.911	23.495	0.129	0.129	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.861	0.919	26.592	0.119	0.119	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.024	0.018	22.558	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.044	-0.024	26.360	0.009	0.009	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.770	-0.898	27.350	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.767	0.903	29.660	0.140	0.140	0.000	0.000	0.000	0.000
155	A	168	PRO	0	-0.007	0.016	32.263	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.006	-0.036	35.218	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.045	0.009	38.489	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.829	-0.898	40.367	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.814	0.888	37.057	0.077	0.077	0.000	0.000	0.000	0.000
160	A	173	ALA	0	0.021	0.024	35.971	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.004	-0.007	36.914	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.848	-0.903	38.809	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.005	-0.007	33.687	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.006	-0.009	34.934	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.889	0.944	36.497	0.070	0.070	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.075	-0.047	35.335	0.002	0.002	0.000	0.000	0.000	0.000
167	A	180	GLY	0	0.021	0.027	33.772	0.000	0.000	0.000	0.000	0.000	0.000
168	A	181	GLY	0	-0.008	-0.013	29.721	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.016	-0.013	28.901	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.075	-0.053	25.415	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	PHE	0	0.013	-0.004	27.089	0.004	0.004	0.000	0.000	0.000	0.000
172	A	185	ASN	0	0.008	-0.015	22.183	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.043	-0.027	20.529	0.003	0.003	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.040	0.021	21.685	0.011	0.011	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.087	-0.030	15.913	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.006	-0.020	15.206	0.021	0.021	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.034	-0.012	8.798	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	191	PHE	0	0.042	0.010	9.856	0.079	0.079	0.000	0.000	0.000	0.000
179	A	192	GLN	0	-0.020	0.005	4.446	-0.088	-0.013	-0.001	-0.006	-0.067	0.000
180	A	193	ALA	0	0.030	0.016	7.631	0.172	0.172	0.000	0.000	0.000	0.000
181	A	194	GLY	0	0.031	0.003	8.891	0.105	0.105	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.003	0.000	10.224	0.062	0.062	0.000	0.000	0.000	0.000
183	A	196	PHE	0	0.032	0.013	11.682	0.049	0.049	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.033	0.020	13.499	0.045	0.045	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.838	-0.908	13.879	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.815	-0.861	16.030	-0.153	-0.153	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.065	0.034	17.697	0.020	0.020	0.000	0.000	0.000	0.000
188	A	201	LYS	1	0.934	0.964	19.246	0.064	0.064	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.741	0.848	18.580	0.151	0.151	0.000	0.000	0.000	0.000
190	A	203	HIS	0	-0.030	-0.026	20.547	0.016	0.016	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.033	0.024	23.311	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	PRO	0	0.004	0.005	23.949	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	THR	0	0.009	0.001	24.995	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.058	0.031	23.555	0.004	0.004	0.000	0.000	0.000	0.000
195	A	208	LEU	0	0.007	0.019	19.225	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.856	0.912	22.592	0.030	0.030	0.000	0.000	0.000	0.000
197	A	210	GLY	0	0.027	0.011	25.352	0.009	0.009	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.018	-0.008	21.130	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.850	-0.918	21.233	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.818	0.878	23.048	0.044	0.044	0.000	0.000	0.000	0.000
201	A	214	ALA	0	-0.014	-0.001	24.780	0.006	0.006	0.000	0.000	0.000	0.000
202	A	215	PHE	0	-0.014	-0.013	17.691	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.937	-0.970	22.902	0.027	0.027	0.000	0.000	0.000	0.000
204	A	217	SER	0	-0.097	-0.026	25.154	0.004	0.004	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.049	-0.009	20.693	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.946	-0.968	24.863	0.007	0.007	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.036	-0.040	21.558	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.013	0.008	24.848	0.005	0.005	0.000	0.000	0.000	0.000
209	A	222	TYR	0	0.018	-0.003	21.374	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	PHE	0	0.055	0.036	26.081	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.005	-0.020	28.141	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.914	-0.962	27.153	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.846	0.922	19.957	0.062	0.062	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.899	0.961	17.683	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.044	-0.016	21.018	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.024	0.018	20.811	0.017	0.017	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.886	0.924	22.749	0.024	0.024	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.074	0.038	23.217	0.008	0.008	0.000	0.000	0.000	0.000
219	A	232	SER	0	0.009	-0.009	27.258	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	233	GLU	-1	-0.811	-0.912	30.636	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.862	0.930	32.812	0.026	0.026	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.008	0.004	28.377	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	MET	0	0.017	0.013	25.787	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	237	GLN	0	-0.050	-0.040	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	238	ASP	-1	-0.844	-0.887	31.686	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.025	0.010	25.740	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.906	-0.953	29.020	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.877	-0.926	28.208	-0.112	-0.112	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.019	0.012	26.450	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.013	-0.007	24.753	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.007	-0.015	18.642	0.008	0.008	0.000	0.000	0.000	0.000
232	A	245	ASP	-1	-0.788	-0.888	22.132	-0.206	-0.206	0.000	0.000	0.000	0.000
233	A	246	ILE	0	0.003	0.000	23.841	0.003	0.003	0.000	0.000	0.000	0.000
234	A	247	ALA	0	0.034	0.018	23.311	0.006	0.006	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.045	-0.019	17.452	0.006	0.006	0.000	0.000	0.000	0.000
236	A	249	MET	0	-0.037	-0.010	17.119	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	250	GLN	0	0.016	0.014	22.225	0.003	0.003	0.000	0.000	0.000	0.000
238	A	251	GLN	0	-0.062	-0.031	23.994	0.013	0.013	0.000	0.000	0.000	0.000
239	A	252	SER	0	-0.038	-0.030	18.898	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	253	HIS	0	-0.010	-0.013	21.142	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.835	0.920	14.834	0.211	0.211	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.006	0.025	15.916	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.831	0.923	15.247	0.266	0.266	0.000	0.000	0.000	0.000
244	A	257	MET	0	-0.053	0.001	17.256	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	258	VAL	0	0.019	0.007	14.496	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.798	-0.867	17.967	-0.199	-0.199	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.014	-0.011	17.838	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	261	ASN	0	-0.039	-0.022	21.097	0.023	0.023	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.003	-0.014	21.157	0.007	0.007	0.000	0.000	0.000	0.000
250	A	263	LYS	1	0.940	0.955	23.302	0.140	0.140	0.000	0.000	0.000	0.000
251	A	264	TRP	0	0.044	0.020	22.095	0.009	0.009	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.049	-0.036	25.034	0.018	0.018	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.846	-0.903	26.459	-0.167	-0.167	0.000	0.000	0.000	0.000

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