FMO DATABASE

FMODB ID: 4L3ZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3112443.051903
FMO2-HF: Nuclear repulsion	3010215.176604
FMO2-HF: Total energy	-102227.875299
FMO2-MP2: Total energy	-102523.60108

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.
-13.223	-5.355	8.095	-4.864	-11.099	0.028

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 : -0.003

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	13	LYS	1	0.932	0.999	3.641	0.253	2.206	0.007	-0.918	-1.041	0.003
4	A	14	LEU	0	-0.017	-0.016	5.767	-0.111	-0.111	0.000	0.000	0.000	0.000
5	A	15	GLY	0	0.033	0.008	8.007	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	16	TYR	0	-0.030	-0.054	11.825	0.059	0.059	0.000	0.000	0.000	0.000
7	A	17	ILE	0	0.022	0.026	14.749	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.021	0.016	18.495	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.029	-0.020	17.596	0.033	0.033	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.071	0.035	21.189	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.008	-0.026	22.395	0.030	0.030	0.000	0.000	0.000	0.000
12	A	22	MET	0	-0.011	-0.004	20.522	0.006	0.006	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.024	0.017	18.661	0.028	0.028	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.051	0.035	17.544	0.062	0.062	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.022	0.007	17.395	0.067	0.067	0.000	0.000	0.000	0.000
16	A	26	MET	0	-0.015	-0.003	14.952	0.050	0.050	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.033	0.012	13.158	0.155	0.155	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.007	-0.017	12.795	0.141	0.141	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.796	0.918	9.940	-0.738	-0.738	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.062	-0.029	8.743	0.250	0.250	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.036	-0.028	8.288	0.545	0.545	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.858	-0.914	8.508	1.311	1.311	0.000	0.000	0.000	0.000
23	A	33	TRP	0	-0.085	-0.030	2.489	-1.512	2.097	2.471	-1.504	-4.576	-0.005
24	A	34	PRO	0	0.012	-0.006	2.495	-2.040	-0.715	3.686	-1.852	-3.160	0.024
25	A	35	GLY	0	-0.012	0.013	2.399	-7.204	-6.144	1.847	-0.879	-2.028	0.006
26	A	36	GLY	0	0.017	0.007	3.193	-2.743	-2.822	0.084	0.289	-0.294	0.000
27	A	37	VAL	0	-0.003	-0.018	7.011	-0.319	-0.319	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.014	-0.002	9.875	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.019	-0.014	12.990	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.035	0.021	16.091	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.780	-0.894	19.605	0.192	0.192	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.051	0.028	22.877	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	43	ARG	1	0.761	0.860	24.649	-0.193	-0.193	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.011	0.004	25.569	0.023	0.023	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.913	-0.962	25.925	0.160	0.160	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.015	0.003	23.056	0.018	0.018	0.000	0.000	0.000	0.000
37	A	47	MET	0	-0.017	-0.007	20.138	0.033	0.033	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.016	0.008	20.613	0.034	0.034	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.062	0.031	21.117	0.027	0.027	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.040	-0.012	15.328	0.057	0.057	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.002	0.006	16.496	0.085	0.085	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.969	-0.987	17.984	0.348	0.348	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.055	-0.020	15.394	0.013	0.013	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.004	0.004	13.974	0.146	0.146	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.043	-0.022	12.824	0.105	0.105	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.059	-0.034	12.404	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.014	0.005	14.516	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.015	0.008	17.177	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.868	-0.935	18.998	0.078	0.078	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.079	-0.055	21.095	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.024	-0.004	20.053	0.009	0.009	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.023	0.017	19.134	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.883	-0.934	18.140	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	64	VAL	0	-0.034	-0.020	14.311	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	65	ALA	0	-0.011	-0.009	14.271	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.023	0.024	13.695	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.047	-0.009	9.962	-0.207	-0.207	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.814	-0.901	6.392	-2.709	-2.709	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.059	-0.033	7.592	0.118	0.118	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.007	0.019	9.833	0.213	0.213	0.000	0.000	0.000	0.000
61	A	71	HIS	0	0.017	0.021	9.276	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	72	ILE	0	0.052	0.026	14.358	0.008	0.008	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.046	-0.023	18.200	0.006	0.006	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.031	0.022	20.782	0.012	0.012	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.026	-0.001	24.094	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.789	-0.886	27.624	0.042	0.042	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.711	-0.831	27.472	0.013	0.013	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.022	0.007	28.184	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.005	-0.020	26.790	0.003	0.003	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.020	-0.012	22.531	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.795	0.855	24.028	0.009	0.009	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.921	-0.943	26.072	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.032	-0.018	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.010	-0.017	20.574	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	85	GLY	0	0.009	0.011	22.339	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.859	-0.946	23.028	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	87	LEU	0	-0.048	-0.019	17.448	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.016	-0.012	20.261	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.050	-0.008	22.083	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.073	-0.053	20.127	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.042	-0.006	16.660	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.826	0.906	9.633	1.131	1.131	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.019	0.009	15.591	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.018	0.026	12.753	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.054	-0.046	11.758	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.047	-0.020	11.150	0.090	0.090	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.020	0.012	13.040	0.028	0.028	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.010	-0.003	13.829	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.032	0.015	15.682	0.053	0.053	0.000	0.000	0.000	0.000
90	A	100	HIS	1	0.813	0.874	14.113	-0.237	-0.237	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.007	-0.010	19.592	0.007	0.007	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.064	-0.040	23.124	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.030	0.034	23.890	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.005	-0.030	27.156	0.002	0.002	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.861	-0.933	27.174	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.010	-0.013	27.531	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.006	-0.017	25.620	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.011	0.016	23.250	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.021	-0.010	24.329	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.857	-0.903	26.752	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.046	0.020	23.551	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.009	0.005	22.186	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.781	0.851	23.135	0.054	0.054	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.839	-0.886	26.105	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.006	0.006	21.291	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.920	0.950	19.848	0.184	0.184	0.000	0.000	0.000	0.000
107	A	117	ALA	0	-0.022	-0.010	21.814	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.879	0.928	21.724	0.182	0.182	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.834	-0.908	16.043	-0.429	-0.429	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.011	0.027	16.551	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.075	-0.059	14.664	0.085	0.085	0.000	0.000	0.000	0.000
112	A	122	ILE	0	-0.011	-0.001	16.289	0.008	0.008	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.013	-0.011	15.295	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.759	-0.840	18.154	0.006	0.006	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.028	0.008	16.405	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	126	PRO	0	0.026	0.041	18.229	0.046	0.046	0.000	0.000	0.000	0.000
117	A	127	VAL	0	0.005	-0.002	17.762	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.032	-0.014	20.760	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.078	0.020	21.490	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.010	0.023	22.977	0.001	0.001	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.068	0.016	21.456	0.019	0.019	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.002	-0.001	20.439	0.036	0.036	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.009	0.012	19.318	0.020	0.020	0.000	0.000	0.000	0.000
124	A	134	ALA	0	-0.004	-0.015	16.924	0.029	0.029	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.015	0.004	15.556	0.073	0.073	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.832	0.903	15.305	-0.199	-0.199	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.001	0.019	12.552	0.030	0.030	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.859	-0.925	13.531	0.167	0.167	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.076	-0.023	16.147	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.025	0.014	16.935	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	141	THR	0	-0.054	-0.047	15.409	0.015	0.015	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.032	-0.005	18.821	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.008	-0.011	15.900	0.008	0.008	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.002	0.007	19.103	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.014	-0.025	16.916	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.720	-0.833	17.908	-0.223	-0.223	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.802	0.877	17.149	0.174	0.174	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.868	-0.927	14.100	-0.402	-0.402	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.003	0.002	13.187	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	150	TYR	0	-0.015	-0.018	12.444	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.856	-0.925	12.600	-0.259	-0.259	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.825	0.922	8.209	0.561	0.561	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.001	0.004	7.635	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.913	0.965	9.016	0.342	0.342	0.000	0.000	0.000	0.000
145	A	155	PRO	0	-0.013	-0.020	5.662	0.086	0.086	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.057	0.030	5.208	0.169	0.169	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.016	-0.026	6.601	0.211	0.211	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.788	0.876	8.957	0.014	0.014	0.000	0.000	0.000	0.000
149	A	159	HIS	0	-0.007	0.023	6.064	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	160	TRP	0	0.028	0.015	8.035	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.001	0.011	11.525	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	162	ALA	0	0.059	0.045	12.957	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.023	-0.007	15.254	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.039	0.009	12.836	0.025	0.025	0.000	0.000	0.000	0.000
155	A	165	ILE	0	0.010	0.012	16.300	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	166	HIS	0	0.001	0.002	18.725	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.014	-0.013	19.974	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.007	0.005	22.163	0.002	0.002	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.832	-0.921	21.881	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	170	PRO	0	-0.006	-0.003	21.104	0.018	0.018	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.030	0.011	23.314	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	ALA	0	-0.043	-0.023	23.964	0.011	0.011	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.051	0.027	22.114	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	THR	0	-0.051	-0.057	23.049	0.019	0.019	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.834	0.897	25.678	0.044	0.044	0.000	0.000	0.000	0.000
166	A	176	MET	0	0.008	0.016	24.782	0.006	0.006	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.908	0.944	24.786	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.024	-0.015	26.707	0.007	0.007	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.034	0.025	30.291	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	ARG	1	0.917	0.949	26.181	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.023	-0.030	27.209	0.007	0.007	0.000	0.000	0.000	0.000
172	A	182	MET	0	0.021	0.029	30.972	0.002	0.002	0.000	0.000	0.000	0.000
173	A	183	LEU	0	0.031	0.035	32.082	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	THR	0	0.000	0.006	30.027	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	PHE	0	0.028	0.015	31.392	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	THR	0	0.003	0.000	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.050	-0.036	35.279	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.008	-0.020	31.439	0.003	0.003	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.036	0.027	37.957	0.000	0.000	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.050	0.019	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.009	0.000	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	192	CYS	0	-0.043	-0.032	41.010	0.001	0.001	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.800	-0.893	43.638	0.026	0.026	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.016	0.003	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.054	-0.034	42.984	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.835	0.914	46.502	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.006	0.011	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	ALA	0	-0.010	-0.015	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.951	-0.980	50.193	0.041	0.041	0.000	0.000	0.000	0.000
190	A	200	ALA	0	0.003	0.007	51.746	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.037	-0.008	53.028	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	GLY	0	-0.023	-0.001	54.509	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.053	-0.026	50.154	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.803	-0.913	46.813	0.054	0.054	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.052	0.021	45.363	0.001	0.001	0.000	0.000	0.000	0.000
196	A	206	GLN	0	0.044	0.008	41.116	0.004	0.004	0.000	0.000	0.000	0.000
197	A	207	ALA	0	-0.055	-0.003	42.565	0.003	0.003	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.036	0.028	43.466	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.015	0.003	40.392	0.001	0.001	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.787	0.874	38.875	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.033	0.018	38.879	0.002	0.002	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.038	0.036	37.583	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	ARG	1	0.931	0.969	34.618	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	214	HIS	0	-0.010	0.003	34.442	0.006	0.006	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.013	-0.036	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	216	ASP	-1	-0.847	-0.912	33.406	0.050	0.050	0.000	0.000	0.000	0.000
207	A	217	ALA	0	-0.068	-0.034	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.058	-0.024	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.048	-0.044	33.892	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.003	0.012	30.558	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	221	GLY	0	0.039	0.021	31.498	0.002	0.002	0.000	0.000	0.000	0.000
212	A	222	PRO	0	-0.043	-0.034	33.597	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	223	GLY	0	-0.001	0.003	31.033	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.010	-0.002	32.021	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	225	ILE	0	0.012	0.014	34.215	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	226	MET	0	-0.081	-0.036	31.113	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	VAL	0	-0.029	-0.017	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	228	ARG	1	0.851	0.925	34.404	0.004	0.004	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.868	-0.911	33.023	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	230	ASN	0	-0.078	-0.066	34.056	0.000	0.000	0.000	0.000	0.000	0.000
221	A	231	MET	0	0.001	-0.011	36.815	0.002	0.002	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.919	0.975	39.633	0.026	0.026	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.858	-0.926	42.506	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.084	-0.033	41.270	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.878	-0.944	45.186	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	236	PRO	0	-0.048	-0.044	47.023	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.938	-0.960	46.117	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	238	ASN	0	0.006	0.017	40.769	0.000	0.000	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.027	-0.006	41.480	0.002	0.002	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.010	0.007	38.566	0.002	0.002	0.000	0.000	0.000	0.000
231	A	241	TYR	0	0.010	0.008	42.001	0.003	0.003	0.000	0.000	0.000	0.000
232	A	242	GLN	0	0.046	0.016	45.534	0.003	0.003	0.000	0.000	0.000	0.000
233	A	243	PRO	0	-0.009	-0.004	42.435	0.002	0.002	0.000	0.000	0.000	0.000
234	A	244	PHE	0	0.038	0.020	38.453	0.002	0.002	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.036	0.026	44.149	0.002	0.002	0.000	0.000	0.000	0.000
236	A	246	HIS	0	-0.020	-0.007	45.890	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	THR	0	-0.030	-0.037	42.018	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	ARG	1	0.816	0.910	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	GLY	0	0.037	0.026	47.381	0.001	0.001	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.062	-0.038	46.139	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	GLY	0	0.043	0.023	46.909	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	GLU	-1	-0.786	-0.896	47.672	0.007	0.007	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.808	0.904	50.143	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	254	ASP	-1	-0.808	-0.894	48.537	0.020	0.020	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.013	-0.002	46.373	0.002	0.002	0.000	0.000	0.000	0.000
246	A	256	SER	0	-0.019	-0.020	50.297	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	LEU	0	-0.029	-0.015	53.167	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	ALA	0	-0.006	-0.002	50.357	0.001	0.001	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.014	-0.012	52.097	0.001	0.001	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.006	0.005	54.369	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	LEU	0	-0.035	-0.016	52.941	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.052	0.010	55.042	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.852	-0.916	55.603	0.017	0.017	0.000	0.000	0.000	0.000
254	A	264	ALA	0	-0.082	-0.029	59.185	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.053	-0.026	55.491	0.000	0.000	0.000	0.000	0.000	0.000
256	A	266	SER	0	-0.059	-0.022	58.499	0.001	0.001	0.000	0.000	0.000	0.000
257	A	267	VAL	0	-0.050	-0.024	52.543	0.001	0.001	0.000	0.000	0.000	0.000
258	A	268	ASP	-1	-0.802	-0.908	53.004	0.022	0.022	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.031	0.000	50.022	0.002	0.002	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.022	0.020	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	LEU	0	-0.025	-0.022	43.363	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.007	-0.006	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.849	0.920	48.302	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	274	LEU	0	0.031	0.012	46.154	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.027	-0.013	45.282	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.053	-0.030	46.775	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	277	GLU	-1	-0.937	-0.975	49.869	0.009	0.009	0.000	0.000	0.000	0.000
268	A	278	GLY	0	0.003	0.015	47.397	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	279	LEU	0	-0.043	-0.015	44.073	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	280	ALA	0	0.004	-0.006	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.032	0.019	46.983	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	GLY	0	-0.009	0.006	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.021	-0.024	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	GLY	0	-0.004	0.014	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	VAL	0	-0.006	-0.008	44.613	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	286	PRO	0	0.033	0.025	47.620	0.002	0.002	0.000	0.000	0.000	0.000
277	A	287	HIS	0	-0.064	-0.037	50.462	-0.002	-0.002	0.000	0.000	0.000	0.000

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