FMO DATABASE

FMODB ID: LZG19

Calculation Name: 3MUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87PK2

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2810017.665481
FMO2-HF: Nuclear repulsion	2718637.628856
FMO2-HF: Total energy	-91380.036625
FMO2-MP2: Total energy	-91646.62024

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:27:GLU)

Summations of interaction energy for fragment #1(A:27:GLU)

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.
-27.113	-26.483	21.298	-10.531	-11.395	0.098

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.929

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	29	VAL	0	-0.005	0.010	3.774	5.108	7.100	-0.031	-0.724	-1.237	0.002
4	A	30	ARG	1	0.849	0.909	6.715	-41.649	-41.649	0.000	0.000	0.000	0.000
5	A	31	LEU	0	0.020	0.006	9.768	-0.822	-0.822	0.000	0.000	0.000	0.000
6	A	32	ALA	0	0.008	0.021	13.062	-1.165	-1.165	0.000	0.000	0.000	0.000
7	A	33	THR	0	-0.009	-0.034	16.371	-0.490	-0.490	0.000	0.000	0.000	0.000
8	A	34	THR	0	0.011	-0.007	19.254	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.017	0.004	22.327	0.207	0.207	0.000	0.000	0.000	0.000
10	A	36	SER	0	0.002	0.000	24.300	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	37	THR	0	0.013	0.000	20.370	-0.323	-0.323	0.000	0.000	0.000	0.000
12	A	38	TYR	0	-0.011	0.011	17.810	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	39	HIS	0	0.041	0.012	21.162	0.167	0.167	0.000	0.000	0.000	0.000
14	A	40	SER	0	-0.103	-0.063	22.944	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.102	0.052	21.665	-0.438	-0.438	0.000	0.000	0.000	0.000
16	A	42	LEU	0	-0.044	-0.017	19.510	0.393	0.393	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.007	-0.025	15.235	0.382	0.382	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.868	-0.926	15.916	16.288	16.288	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.030	-0.012	17.579	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.052	-0.029	15.562	0.191	0.191	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.003	-0.005	11.097	0.633	0.633	0.000	0.000	0.000	0.000
22	A	48	PRO	0	0.057	0.037	11.232	1.342	1.342	0.000	0.000	0.000	0.000
23	A	49	GLN	0	-0.020	-0.017	12.191	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	50	PHE	0	0.037	0.018	7.380	0.460	0.460	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.776	-0.863	6.471	27.759	27.759	0.000	0.000	0.000	0.000
26	A	52	LYS	1	0.897	0.952	8.268	-16.904	-16.904	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.820	-0.867	10.954	18.175	18.175	0.000	0.000	0.000	0.000
28	A	54	THR	0	-0.058	-0.044	7.131	1.147	1.147	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.009	0.010	5.511	1.971	1.971	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.068	-0.022	2.402	-12.615	-8.546	4.199	-3.229	-5.039	0.022
31	A	57	LYS	1	0.827	0.901	3.498	-35.589	-34.900	0.003	-0.200	-0.491	0.000
32	A	58	VAL	0	-0.017	-0.018	5.238	3.773	3.728	-0.001	-0.010	0.056	0.000
33	A	59	ASP	-1	-0.887	-0.927	8.497	30.405	30.405	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.010	-0.022	10.629	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.016	-0.003	12.798	-0.938	-0.938	0.000	0.000	0.000	0.000
36	A	62	ALA	0	-0.004	-0.001	16.631	-0.247	-0.247	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.017	-0.013	20.047	-0.536	-0.536	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.039	0.021	22.908	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.055	0.007	23.973	0.555	0.555	0.000	0.000	0.000	0.000
40	A	66	GLY	0	0.027	0.020	24.064	0.393	0.393	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.923	0.964	21.566	-13.418	-13.418	0.000	0.000	0.000	0.000
42	A	68	ALA	0	0.059	0.025	19.895	0.576	0.576	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.022	0.006	19.395	0.735	0.735	0.000	0.000	0.000	0.000
44	A	70	LYS	1	0.825	0.921	20.635	-13.095	-13.095	0.000	0.000	0.000	0.000
45	A	71	MET	0	0.006	0.004	16.980	0.086	0.086	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.020	0.021	16.207	1.257	1.257	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.849	-0.914	17.239	13.792	13.792	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.053	-0.025	18.907	-0.810	-0.810	0.000	0.000	0.000	0.000
49	A	75	GLY	0	0.025	0.033	14.902	0.104	0.104	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.856	-0.933	13.548	20.132	20.132	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.088	-0.044	11.508	1.703	1.703	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.725	-0.846	7.508	42.666	42.666	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.047	-0.018	10.244	-1.166	-1.166	0.000	0.000	0.000	0.000
54	A	80	VAL	0	-0.016	0.001	12.995	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	81	MET	0	0.027	0.014	15.852	-0.514	-0.514	0.000	0.000	0.000	0.000
56	A	82	THR	0	-0.064	-0.040	18.703	-0.247	-0.247	0.000	0.000	0.000	0.000
57	A	83	HIS	0	0.060	0.034	22.407	0.263	0.263	0.000	0.000	0.000	0.000
58	A	84	ALA	0	-0.039	-0.031	25.747	-0.609	-0.609	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.040	0.017	27.057	0.173	0.173	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.918	0.964	28.301	-9.324	-9.324	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.030	0.011	26.962	0.042	0.042	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.733	-0.844	22.933	13.480	13.480	0.000	0.000	0.000	0.000
63	A	89	GLY	0	0.015	0.013	24.566	0.349	0.349	0.000	0.000	0.000	0.000
64	A	90	THR	0	0.008	0.003	26.921	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	91	PHE	0	-0.024	-0.012	18.018	0.012	0.012	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.007	-0.019	21.422	0.438	0.438	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.931	-0.943	23.361	11.007	11.007	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.874	0.939	25.170	-11.744	-11.744	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.049	0.033	22.462	0.110	0.110	0.000	0.000	0.000	0.000
70	A	96	TYR	0	-0.113	-0.088	20.110	0.563	0.563	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.020	0.016	17.601	1.224	1.224	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.003	-0.014	15.840	-0.969	-0.969	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.033	-0.028	15.108	0.708	0.708	0.000	0.000	0.000	0.000
74	A	100	PRO	0	0.006	0.022	17.960	0.599	0.599	0.000	0.000	0.000	0.000
75	A	101	ARG	1	0.852	0.900	15.096	-19.271	-19.271	0.000	0.000	0.000	0.000
76	A	102	LYS	1	0.877	0.948	20.858	-11.938	-11.938	0.000	0.000	0.000	0.000
77	A	103	LEU	0	0.017	0.014	17.863	0.041	0.041	0.000	0.000	0.000	0.000
78	A	104	MET	0	0.017	0.015	21.965	-0.411	-0.411	0.000	0.000	0.000	0.000
79	A	105	TYR	0	-0.001	-0.014	25.300	0.084	0.084	0.000	0.000	0.000	0.000
80	A	106	ASN	0	-0.005	0.003	26.451	-0.328	-0.328	0.000	0.000	0.000	0.000
81	A	107	ASP	-1	-0.775	-0.847	30.017	8.752	8.752	0.000	0.000	0.000	0.000
82	A	108	PHE	0	0.009	-0.005	30.808	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	109	VAL	0	-0.007	-0.003	36.023	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	110	ILE	0	0.006	0.012	39.820	0.101	0.101	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.007	0.005	42.468	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.060	0.008	44.907	0.050	0.050	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.039	0.039	48.178	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.888	0.927	51.806	-5.908	-5.908	0.000	0.000	0.000	0.000
89	A	115	ALA	0	-0.011	-0.008	53.551	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	116	ASP	-1	-0.741	-0.848	51.493	6.201	6.201	0.000	0.000	0.000	0.000
91	A	117	PRO	0	0.004	0.002	52.951	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	118	ALA	0	0.005	-0.004	51.053	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.793	0.903	53.021	-5.713	-5.713	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.064	0.038	46.796	0.033	0.033	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.792	0.905	49.161	-6.175	-6.175	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.972	-0.977	49.831	6.168	6.168	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.864	-0.928	47.720	6.571	6.571	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.969	-0.988	46.918	6.756	6.756	0.000	0.000	0.000	0.000
99	A	125	SER	0	-0.089	-0.075	42.236	0.259	0.259	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.036	-0.009	38.445	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.056	-0.036	38.467	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.797	-0.861	42.356	7.050	7.050	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.080	0.058	43.998	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.059	-0.042	38.911	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.859	0.907	44.174	-7.311	-7.311	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.819	-0.881	46.605	6.079	6.079	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.037	-0.024	45.312	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.018	-0.010	45.988	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.037	-0.024	48.040	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.777	0.884	51.294	-6.163	-6.163	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.025	-0.004	50.698	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.000	0.012	49.962	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	139	THR	0	0.015	-0.001	48.058	0.083	0.083	0.000	0.000	0.000	0.000
114	A	140	PHE	0	-0.029	-0.006	40.302	0.042	0.042	0.000	0.000	0.000	0.000
115	A	141	ILE	0	-0.008	0.011	41.732	0.004	0.004	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.064	-0.050	37.569	0.178	0.178	0.000	0.000	0.000	0.000
117	A	143	ARG	1	0.813	0.862	31.398	-9.523	-9.523	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.025	0.013	35.795	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.741	-0.842	32.671	9.394	9.394	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.875	-0.914	28.410	10.302	10.302	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.030	-0.033	27.962	0.466	0.466	0.000	0.000	0.000	0.000
122	A	148	GLY	0	0.061	0.022	27.482	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.013	-0.024	28.042	0.011	0.011	0.000	0.000	0.000	0.000
124	A	150	HIS	0	0.031	0.037	31.639	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.857	0.910	26.535	-11.083	-11.083	0.000	0.000	0.000	0.000
126	A	152	LYS	1	0.821	0.915	30.477	-10.121	-10.121	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.727	-0.823	31.914	8.147	8.147	0.000	0.000	0.000	0.000
128	A	154	MET	0	0.015	0.003	32.781	-0.229	-0.229	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.013	0.015	32.886	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.051	-0.028	33.622	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	157	TRP	0	0.055	0.019	36.955	-0.205	-0.205	0.000	0.000	0.000	0.000
132	A	158	ALA	0	0.056	0.039	35.029	-0.152	-0.152	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.102	-0.063	34.501	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	160	THR	0	-0.071	-0.047	38.046	-0.191	-0.191	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.832	0.924	38.605	-8.462	-8.462	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.000	0.021	41.673	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.879	-0.928	40.255	7.842	7.842	0.000	0.000	0.000	0.000
138	A	164	PRO	0	-0.034	-0.009	39.287	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.029	-0.044	42.554	0.017	0.017	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.038	0.005	44.443	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.062	0.023	47.690	0.061	0.061	0.000	0.000	0.000	0.000
142	A	168	GLY	0	-0.042	-0.023	49.360	0.019	0.019	0.000	0.000	0.000	0.000
143	A	169	TYR	0	-0.079	-0.046	39.072	0.091	0.091	0.000	0.000	0.000	0.000
144	A	170	ARG	1	0.948	0.963	44.366	-6.552	-6.552	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.034	0.017	38.759	0.169	0.169	0.000	0.000	0.000	0.000
146	A	172	VAL	0	-0.032	-0.019	39.612	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.030	0.034	36.561	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	174	GLN	0	-0.074	-0.038	36.776	0.034	0.034	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.069	0.033	34.595	0.176	0.176	0.000	0.000	0.000	0.000
150	A	176	MET	0	0.004	0.021	34.896	-0.126	-0.126	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.042	0.013	36.709	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	178	PRO	0	-0.004	-0.016	38.114	-0.189	-0.189	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.013	0.008	38.308	-0.199	-0.199	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.008	0.003	40.072	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	181	ASN	0	0.021	-0.003	42.813	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	182	MET	0	0.006	0.013	44.068	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	183	ALA	0	0.005	-0.003	44.557	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	184	SER	0	0.035	0.023	46.428	-0.131	-0.131	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.948	-0.961	48.738	5.874	5.874	0.000	0.000	0.000	0.000
160	A	186	MET	0	-0.065	-0.039	49.062	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	187	GLN	0	-0.087	-0.048	50.998	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	188	GLY	0	-0.017	-0.016	48.386	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.045	-0.074	45.627	0.000	0.000	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.017	-0.021	40.884	0.118	0.118	0.000	0.000	0.000	0.000
165	A	191	MET	0	-0.032	0.000	34.575	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	192	SER	0	0.009	-0.022	37.408	0.103	0.103	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.815	-0.872	33.442	9.094	9.094	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.835	0.857	35.326	-8.468	-8.468	0.000	0.000	0.000	0.000
169	A	195	GLY	0	0.020	0.013	35.292	-0.205	-0.205	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.047	-0.066	35.349	-0.184	-0.184	0.000	0.000	0.000	0.000
171	A	197	TRP	0	0.007	-0.004	37.636	-0.217	-0.217	0.000	0.000	0.000	0.000
172	A	198	LEU	0	-0.022	-0.012	38.840	-0.191	-0.191	0.000	0.000	0.000	0.000
173	A	199	ALA	0	-0.037	-0.011	39.173	-0.170	-0.170	0.000	0.000	0.000	0.000
174	A	200	TYR	0	-0.006	-0.010	39.615	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	201	GLN	0	0.026	0.024	43.437	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	202	ASN	0	-0.041	-0.024	45.960	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	203	LYS	1	0.863	0.950	43.314	-7.221	-7.221	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.049	-0.011	43.957	0.028	0.028	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.889	-0.928	48.666	5.922	5.922	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.070	-0.037	46.196	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.833	-0.904	48.352	6.148	6.148	0.000	0.000	0.000	0.000
182	A	208	ILE	0	0.005	-0.001	42.763	0.095	0.095	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.092	-0.041	45.918	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	210	PHE	0	0.070	0.035	41.775	0.017	0.017	0.000	0.000	0.000	0.000
185	A	211	GLN	0	0.046	0.011	41.125	0.323	0.323	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.002	0.016	41.002	0.161	0.161	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.656	-0.820	38.769	8.295	8.295	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.866	-0.926	35.735	9.236	9.236	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.780	0.876	34.355	-8.153	-8.153	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.020	-0.006	33.971	0.311	0.311	0.000	0.000	0.000	0.000
191	A	217	PHE	0	0.030	0.022	33.012	0.164	0.164	0.000	0.000	0.000	0.000
192	A	218	ASN	0	-0.064	-0.042	28.677	0.187	0.187	0.000	0.000	0.000	0.000
193	A	219	PRO	0	0.002	0.002	27.915	0.261	0.261	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.002	0.002	22.401	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.044	-0.050	21.522	-0.173	-0.173	0.000	0.000	0.000	0.000
196	A	222	VAL	0	0.001	0.009	15.191	0.280	0.280	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.050	-0.033	17.114	-0.475	-0.475	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.030	0.023	11.568	0.795	0.795	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.028	0.022	12.690	-1.958	-1.958	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.032	-0.032	13.398	2.039	2.039	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.010	0.008	11.779	0.037	0.037	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.925	-0.955	13.580	15.532	15.532	0.000	0.000	0.000	0.000
203	A	229	ARG	1	0.840	0.930	16.949	-16.520	-16.520	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.064	-0.045	13.409	-0.576	-0.576	0.000	0.000	0.000	0.000
205	A	231	PRO	0	0.026	0.013	12.247	2.169	2.169	0.000	0.000	0.000	0.000
206	A	232	THR	0	-0.030	-0.015	10.678	1.444	1.444	0.000	0.000	0.000	0.000
207	A	233	ILE	0	-0.041	-0.001	8.711	3.700	3.700	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.001	-0.022	1.702	-23.628	-30.012	17.132	-6.331	-4.416	0.074
209	A	235	TYR	0	0.033	-0.002	5.761	-1.985	-1.973	-0.001	0.001	-0.012	0.000
210	A	236	GLN	0	-0.023	-0.003	4.725	-1.451	-1.364	-0.001	-0.003	-0.083	0.000
211	A	237	GLY	0	0.085	0.029	4.385	-4.253	-4.069	-0.001	-0.033	-0.150	0.000
212	A	238	ALA	0	-0.008	-0.003	5.107	-7.429	-7.403	-0.001	-0.002	-0.023	0.000
213	A	239	LYS	1	0.856	0.890	8.411	-26.461	-26.461	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.008	0.020	7.451	-3.188	-3.188	0.000	0.000	0.000	0.000
215	A	241	PHE	0	0.028	0.012	8.847	-3.212	-3.212	0.000	0.000	0.000	0.000
216	A	242	SER	0	0.023	0.016	10.374	-3.002	-3.002	0.000	0.000	0.000	0.000
217	A	243	ASP	-1	-0.793	-0.873	12.952	19.942	19.942	0.000	0.000	0.000	0.000
218	A	244	TRP	0	-0.035	-0.017	12.075	-1.464	-1.464	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.024	-0.013	13.985	-1.539	-1.539	0.000	0.000	0.000	0.000
220	A	246	VAL	0	-0.044	-0.021	16.091	-1.175	-1.175	0.000	0.000	0.000	0.000
221	A	247	ASN	0	-0.060	-0.026	17.025	-1.479	-1.479	0.000	0.000	0.000	0.000
222	A	248	PRO	0	0.020	-0.007	19.085	0.118	0.118	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.873	0.911	15.715	-16.841	-16.841	0.000	0.000	0.000	0.000
224	A	250	GLY	0	0.072	0.055	17.204	-0.086	-0.086	0.000	0.000	0.000	0.000
225	A	251	GLN	0	-0.045	-0.039	17.800	-1.028	-1.028	0.000	0.000	0.000	0.000
226	A	252	GLU	-1	-0.961	-0.959	21.367	12.072	12.072	0.000	0.000	0.000	0.000
227	A	253	LEU	0	-0.001	-0.001	17.398	-0.388	-0.388	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.002	-0.005	18.630	-0.344	-0.344	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.043	-0.043	21.983	-0.778	-0.778	0.000	0.000	0.000	0.000
230	A	256	GLY	0	0.022	0.019	24.581	-0.447	-0.447	0.000	0.000	0.000	0.000
231	A	257	PHE	0	-0.041	-0.017	22.939	-0.336	-0.336	0.000	0.000	0.000	0.000
232	A	258	ARG	1	0.817	0.904	25.037	-11.526	-11.526	0.000	0.000	0.000	0.000
233	A	259	LEU	0	0.000	0.034	27.745	-0.447	-0.447	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)