FMO DATABASE

FMODB ID: QN16Y

Calculation Name: 3QHA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2023-09-26

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3100618.140977
FMO2-HF: Nuclear repulsion	2998391.263241
FMO2-HF: Total energy	-102226.877736
FMO2-MP2: Total energy	-102522.553082

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:11:GLN)

Summations of interaction energy for fragment #1(A:11:GLN)

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.
-8.082	-3.22	7.575	-4.367	-8.07	0.018

Interaction energy analysis for fragmet #1(A:11:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.002

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	13	LYS	1	0.961	1.018	3.660	-0.935	1.444	-0.009	-1.142	-1.228	0.006
4	A	14	LEU	0	-0.025	-0.023	5.928	0.061	0.061	0.000	0.000	0.000	0.000
5	A	15	GLY	0	0.058	0.024	8.213	0.193	0.193	0.000	0.000	0.000	0.000
6	A	16	TYR	0	-0.011	-0.034	11.998	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	17	ILE	0	0.023	0.026	14.714	0.048	0.048	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.018	0.014	18.416	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.048	-0.036	17.486	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.024	0.007	21.081	0.017	0.017	0.000	0.000	0.000	0.000
11	A	21	ASN	0	0.034	-0.005	22.928	0.010	0.010	0.000	0.000	0.000	0.000
12	A	22	MET	0	-0.047	-0.017	20.574	0.011	0.011	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.023	0.005	18.823	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.061	0.039	17.831	0.001	0.001	0.000	0.000	0.000	0.000
15	A	25	PRO	0	0.000	0.020	17.943	0.027	0.027	0.000	0.000	0.000	0.000
16	A	26	MET	0	-0.013	0.022	14.765	0.023	0.023	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.026	0.021	13.637	0.006	0.006	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.016	-0.025	13.406	0.075	0.075	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.886	0.984	10.057	0.271	0.271	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.066	-0.027	9.598	0.048	0.048	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.055	-0.046	9.037	0.248	0.248	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.913	-0.954	9.214	0.560	0.560	0.000	0.000	0.000	0.000
23	A	33	TRP	0	-0.134	-0.057	2.747	-2.420	0.392	0.898	-0.973	-2.738	-0.007
24	A	34	PRO	0	0.037	0.006	2.123	-0.930	-2.399	6.523	-1.948	-3.106	0.018
25	A	35	GLY	0	-0.021	0.008	3.221	-1.717	-0.723	0.147	-0.304	-0.837	0.001
26	A	36	GLY	0	0.018	0.013	3.826	-1.800	-1.654	0.016	0.000	-0.161	0.000
27	A	37	VAL	0	-0.029	-0.036	7.117	-0.581	-0.581	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.008	-0.008	9.862	0.110	0.110	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.020	-0.009	12.971	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.054	0.011	15.870	0.010	0.010	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.827	-0.929	19.361	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.052	0.026	22.624	0.012	0.012	0.000	0.000	0.000	0.000
33	A	43	ARG	1	0.875	0.945	24.520	0.058	0.058	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.025	0.004	25.558	0.005	0.005	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.935	-0.979	25.558	0.010	0.010	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.014	0.002	23.366	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	MET	0	-0.002	0.000	19.687	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.006	0.012	20.920	0.020	0.020	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.041	0.018	21.812	0.027	0.027	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.009	-0.004	15.624	0.027	0.027	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.007	0.014	17.126	0.058	0.058	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.980	-0.990	18.412	0.219	0.219	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.064	-0.024	16.121	0.032	0.032	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.004	0.008	14.316	0.096	0.096	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.050	-0.028	13.279	0.103	0.103	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.054	-0.026	13.343	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.007	-0.008	15.021	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.012	0.005	17.326	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.898	-0.937	18.840	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.046	-0.035	21.120	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.032	-0.002	20.214	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.033	0.014	19.311	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.902	-0.949	18.461	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	64	VAL	0	-0.038	-0.017	14.292	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	65	ALA	0	-0.014	-0.009	14.369	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.018	0.022	13.525	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.056	-0.023	10.078	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.820	-0.904	6.505	-2.770	-2.770	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.052	-0.020	7.765	0.129	0.129	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.014	0.017	10.018	0.073	0.073	0.000	0.000	0.000	0.000
61	A	71	HIS	0	0.016	0.022	9.618	0.087	0.087	0.000	0.000	0.000	0.000
62	A	72	ILE	0	0.052	0.032	14.548	0.049	0.049	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.053	-0.050	18.340	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.006	-0.001	20.810	0.024	0.024	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.066	-0.030	24.205	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.839	-0.927	27.888	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.742	-0.866	27.601	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.015	0.000	28.125	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	79	GLN	0	0.059	0.017	26.655	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.011	0.003	22.822	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.867	0.933	24.235	0.156	0.156	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.914	-0.935	26.195	-0.143	-0.143	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.020	-0.017	20.847	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.028	-0.026	21.031	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	85	GLY	0	-0.004	-0.006	22.473	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.887	-0.944	23.309	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	87	LEU	0	-0.051	-0.039	17.549	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.017	-0.011	20.022	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.046	-0.005	21.800	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.062	-0.039	19.804	0.027	0.027	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.028	0.001	16.495	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.838	0.927	9.394	1.316	1.316	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.031	0.008	15.228	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.036	0.021	12.703	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.058	-0.042	11.903	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.056	-0.030	11.042	0.104	0.104	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.030	0.014	13.119	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.022	-0.009	14.218	0.025	0.025	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.016	0.009	16.015	0.031	0.031	0.000	0.000	0.000	0.000
90	A	100	HIS	1	0.786	0.854	14.378	0.414	0.414	0.000	0.000	0.000	0.000
91	A	101	SER	0	0.029	0.025	19.845	0.011	0.011	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.077	-0.053	23.278	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.035	0.033	24.003	0.005	0.005	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.010	-0.010	27.613	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.836	-0.921	27.666	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	106	THR	0	0.011	-0.002	27.805	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.007	-0.012	26.229	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.009	0.010	23.486	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.026	-0.010	24.407	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.927	-0.978	26.538	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.033	0.017	23.561	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.019	0.001	21.994	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.861	0.938	22.905	0.182	0.182	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.935	-0.972	25.935	-0.198	-0.198	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.007	-0.004	20.889	0.004	0.004	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.981	1.000	21.113	0.306	0.306	0.000	0.000	0.000	0.000
107	A	117	ALA	0	-0.030	-0.015	21.646	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.908	0.947	21.424	0.258	0.258	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.921	-0.950	16.554	-0.494	-0.494	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.004	0.023	16.566	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.013	-0.013	14.250	0.062	0.062	0.000	0.000	0.000	0.000
112	A	122	ILE	0	0.013	0.021	16.255	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.010	-0.013	15.377	0.001	0.001	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.741	-0.836	18.100	-0.302	-0.302	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.006	-0.010	16.905	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	126	PRO	0	0.023	0.040	18.695	0.004	0.004	0.000	0.000	0.000	0.000
117	A	127	VAL	0	0.014	-0.005	17.947	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.010	-0.006	20.991	0.037	0.037	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.049	0.019	21.353	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.006	0.008	23.635	0.006	0.006	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.087	0.029	21.789	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.002	-0.001	20.851	0.004	0.004	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.027	0.010	19.737	0.010	0.010	0.000	0.000	0.000	0.000
124	A	134	ALA	0	-0.002	-0.002	17.428	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.000	0.000	16.018	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.907	0.952	15.638	0.118	0.118	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.006	0.014	13.164	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.920	-0.972	14.168	-0.264	-0.264	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.110	-0.037	16.588	0.013	0.013	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.019	0.005	17.193	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	141	THR	0	-0.043	-0.033	15.341	0.006	0.006	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.035	-0.016	18.631	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.004	-0.012	15.815	0.009	0.009	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.004	0.015	19.105	0.013	0.013	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.038	-0.041	16.710	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.783	-0.884	17.562	-0.363	-0.363	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.843	0.912	16.922	0.387	0.387	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.895	-0.937	14.636	-0.485	-0.485	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.016	-0.016	13.004	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	150	TYR	0	-0.021	-0.026	12.156	-0.121	-0.121	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.886	-0.948	12.423	-0.581	-0.581	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.886	0.953	7.601	0.885	0.885	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.010	0.008	7.261	-0.281	-0.281	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.935	0.991	9.096	0.642	0.642	0.000	0.000	0.000	0.000
145	A	155	PRO	0	-0.007	-0.016	5.228	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.049	0.026	5.868	-0.183	-0.183	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.003	-0.026	6.723	0.334	0.334	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.880	0.935	8.532	0.909	0.909	0.000	0.000	0.000	0.000
149	A	159	HIS	0	-0.009	0.018	6.450	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	160	TRP	0	0.020	0.019	8.494	0.287	0.287	0.000	0.000	0.000	0.000
151	A	161	ALA	0	-0.024	-0.004	11.977	0.098	0.098	0.000	0.000	0.000	0.000
152	A	162	ALA	0	0.074	0.047	13.014	-0.094	-0.094	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.076	-0.038	15.354	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.004	-0.007	12.676	0.004	0.004	0.000	0.000	0.000	0.000
155	A	165	ILE	0	-0.011	-0.004	16.060	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	166	HIS	0	-0.014	-0.009	18.026	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.014	-0.014	19.431	0.028	0.028	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.013	0.003	21.942	0.031	0.031	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.873	-0.934	21.666	-0.350	-0.350	0.000	0.000	0.000	0.000
160	A	170	PRO	0	-0.012	-0.003	20.661	0.007	0.007	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.025	0.013	22.858	0.024	0.024	0.000	0.000	0.000	0.000
162	A	172	ALA	0	-0.054	-0.030	24.123	0.017	0.017	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.048	0.026	22.461	0.008	0.008	0.000	0.000	0.000	0.000
164	A	174	THR	0	-0.043	-0.050	23.342	0.017	0.017	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.889	0.923	25.924	0.223	0.223	0.000	0.000	0.000	0.000
166	A	176	MET	0	0.003	0.012	24.874	0.008	0.008	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.965	0.980	25.050	0.194	0.194	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.037	-0.022	26.877	0.015	0.015	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.035	0.031	30.338	0.012	0.012	0.000	0.000	0.000	0.000
170	A	180	ARG	1	0.929	0.969	26.701	0.165	0.165	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.010	-0.038	27.627	0.006	0.006	0.000	0.000	0.000	0.000
172	A	182	MET	0	0.040	0.043	31.013	0.010	0.010	0.000	0.000	0.000	0.000
173	A	183	LEU	0	0.024	0.028	32.045	0.009	0.009	0.000	0.000	0.000	0.000
174	A	184	THR	0	-0.010	-0.009	30.129	0.005	0.005	0.000	0.000	0.000	0.000
175	A	185	PHE	0	0.008	-0.004	31.568	0.007	0.007	0.000	0.000	0.000	0.000
176	A	186	THR	0	0.007	0.008	35.979	0.008	0.008	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.050	-0.028	35.734	0.006	0.006	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.008	-0.011	32.049	0.005	0.005	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.026	0.018	38.399	0.005	0.005	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.031	0.011	41.125	0.004	0.004	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.007	-0.002	39.805	0.004	0.004	0.000	0.000	0.000	0.000
182	A	192	CYS	0	-0.029	-0.028	41.575	0.004	0.004	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.796	-0.899	44.140	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.006	-0.004	44.630	0.003	0.003	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.052	-0.028	43.318	0.002	0.002	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.923	0.967	46.949	0.046	0.046	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.005	0.009	49.869	0.002	0.002	0.000	0.000	0.000	0.000
188	A	198	ALA	0	-0.006	-0.014	48.871	0.002	0.002	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.952	-0.977	50.775	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	200	ALA	0	-0.001	0.007	52.314	0.002	0.002	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.038	-0.010	53.827	0.001	0.001	0.000	0.000	0.000	0.000
192	A	202	GLY	0	-0.034	-0.010	55.180	0.001	0.001	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.066	-0.029	50.838	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.848	-0.924	47.521	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.054	0.008	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	206	GLN	0	0.012	0.003	42.317	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	207	ALA	0	-0.095	-0.046	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.046	0.032	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.024	0.004	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.895	0.936	39.229	0.021	0.021	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.018	0.023	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.028	0.032	37.777	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	213	ARG	1	0.964	0.980	34.409	0.042	0.042	0.000	0.000	0.000	0.000
204	A	214	HIS	0	-0.015	0.003	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.019	-0.044	35.959	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	216	ASP	-1	-0.848	-0.924	34.023	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	217	ALA	0	-0.072	-0.025	31.607	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.084	-0.035	31.952	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.039	-0.032	34.123	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.005	0.013	31.154	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	221	GLY	0	0.013	0.019	31.419	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	222	PRO	0	0.004	-0.018	33.444	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	223	GLY	0	0.002	-0.015	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.013	0.020	32.182	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	225	ILE	0	-0.012	0.003	34.236	0.001	0.001	0.000	0.000	0.000	0.000
216	A	226	MET	0	-0.098	-0.045	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	VAL	0	-0.003	0.001	31.985	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	228	ARG	1	0.863	0.936	33.907	0.105	0.105	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.918	-0.962	32.189	-0.142	-0.142	0.000	0.000	0.000	0.000
220	A	230	ASN	0	-0.034	-0.014	33.625	0.001	0.001	0.000	0.000	0.000	0.000
221	A	231	MET	0	-0.010	-0.021	36.460	0.001	0.001	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.915	0.969	39.396	0.104	0.104	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.868	-0.933	42.220	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.097	-0.056	40.807	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.892	-0.945	44.618	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	236	PRO	0	-0.030	-0.037	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.943	-0.962	45.736	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	238	ASN	0	0.006	0.015	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.041	0.000	41.002	0.003	0.003	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.033	-0.012	37.899	0.002	0.002	0.000	0.000	0.000	0.000
231	A	241	TYR	0	0.023	0.016	41.674	0.003	0.003	0.000	0.000	0.000	0.000
232	A	242	GLN	0	0.035	0.007	45.174	0.001	0.001	0.000	0.000	0.000	0.000
233	A	243	PRO	0	0.005	0.006	42.571	0.002	0.002	0.000	0.000	0.000	0.000
234	A	244	PHE	0	0.035	0.008	38.464	0.000	0.000	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.016	0.013	44.196	0.001	0.001	0.000	0.000	0.000	0.000
236	A	246	HIS	0	-0.036	-0.010	45.798	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	THR	0	-0.015	-0.019	42.433	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	ARG	1	0.923	0.968	45.631	0.059	0.059	0.000	0.000	0.000	0.000
239	A	249	GLY	0	0.011	0.017	47.654	0.002	0.002	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.059	-0.040	46.058	0.003	0.003	0.000	0.000	0.000	0.000
241	A	251	GLY	0	0.028	0.010	46.999	0.002	0.002	0.000	0.000	0.000	0.000
242	A	252	GLU	-1	-0.796	-0.884	47.695	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.859	0.932	50.327	0.047	0.047	0.000	0.000	0.000	0.000
244	A	254	ASP	-1	-0.859	-0.923	48.451	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.020	-0.001	46.880	0.001	0.001	0.000	0.000	0.000	0.000
246	A	256	SER	0	-0.023	-0.015	50.657	0.002	0.002	0.000	0.000	0.000	0.000
247	A	257	LEU	0	-0.024	-0.018	53.553	0.002	0.002	0.000	0.000	0.000	0.000
248	A	258	ALA	0	-0.007	0.000	50.891	0.002	0.002	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.017	-0.019	52.257	0.001	0.001	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.013	0.003	54.711	0.001	0.001	0.000	0.000	0.000	0.000
251	A	261	LEU	0	-0.019	-0.004	53.637	0.002	0.002	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.030	-0.009	55.390	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.942	-0.963	55.997	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	264	ALA	0	-0.070	-0.026	59.505	0.002	0.002	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.062	-0.032	56.060	0.002	0.002	0.000	0.000	0.000	0.000
256	A	266	SER	0	-0.047	-0.014	58.734	0.000	0.000	0.000	0.000	0.000	0.000
257	A	267	VAL	0	-0.042	-0.033	52.861	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ASP	-1	-0.913	-0.949	54.246	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.015	-0.002	50.456	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.054	0.028	49.486	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	LEU	0	-0.022	-0.015	43.863	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.005	0.001	47.161	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.959	0.987	48.508	0.046	0.046	0.000	0.000	0.000	0.000
264	A	274	LEU	0	0.034	0.013	46.316	0.000	0.000	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.027	-0.014	45.513	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.069	-0.040	46.933	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	277	GLU	-1	-0.951	-0.975	50.038	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	278	GLY	0	-0.007	0.006	47.385	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	LEU	0	-0.030	-0.009	43.662	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	280	ALA	0	0.009	0.003	45.293	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.027	0.003	46.462	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	GLY	0	-0.001	0.017	42.961	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.042	-0.023	41.248	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	284	GLY	0	0.013	0.020	42.514	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	VAL	0	-0.005	0.004	44.179	0.002	0.002	0.000	0.000	0.000	0.000
276	A	286	PRO	0	0.057	0.034	47.344	0.003	0.003	0.000	0.000	0.000	0.000
277	A	287	HIS	0	-0.099	-0.074	49.975	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLN)