FMO DATABASE

FMODB ID: LZ159

Calculation Name: 5TUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUP

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J5

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	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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3138589.89311
FMO2-HF: Nuclear repulsion	3039071.019893
FMO2-HF: Total energy	-99518.873217
FMO2-MP2: Total energy	-99803.31072

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:MET)

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

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.
-37.587	-35.002	35.679	-17.358	-20.907	-0.102

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / 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	GLU	-1	-0.966	-0.996	2.478	-9.095	-3.652	1.127	-2.849	-3.721	-0.005
4	A	4	ALA	0	-0.005	0.008	4.480	0.635	0.734	0.000	-0.018	-0.081	0.000
5	A	5	ARG	1	0.894	0.958	8.019	0.991	0.991	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.030	-0.026	10.087	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.840	-0.932	13.831	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.034	-0.013	16.399	0.100	0.100	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.052	0.024	17.052	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.031	-0.020	17.931	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.038	0.000	18.281	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.078	0.031	14.734	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.836	0.917	18.761	0.367	0.367	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.920	0.959	21.319	0.378	0.378	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.028	0.015	20.526	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.025	0.014	19.425	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.947	-0.984	22.471	-0.299	-0.299	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.070	-0.027	25.547	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.007	0.000	22.165	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.870	0.968	25.400	0.309	0.309	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.913	-0.965	26.334	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.113	-0.049	28.315	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.057	0.023	23.626	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.011	0.020	24.469	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.853	-0.920	21.336	-0.358	-0.358	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.041	-0.019	19.789	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.067	0.026	15.249	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.049	-0.025	13.124	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.838	-0.899	12.187	-1.200	-1.200	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.051	-0.015	8.489	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.078	0.019	8.776	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.859	-0.928	8.515	-2.352	-2.352	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.084	-0.036	10.732	0.181	0.181	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.011	0.005	12.652	0.162	0.162	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.017	0.013	10.692	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.000	-0.006	13.920	0.190	0.190	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.020	0.009	16.172	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.007	0.000	18.894	0.110	0.110	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.058	0.035	21.651	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.002	0.006	23.870	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.707	-0.819	27.487	-0.253	-0.253	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.026	-0.006	28.713	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.201	-0.112	30.883	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.021	-0.019	30.456	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.026	-0.003	32.917	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.023	-0.015	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.002	0.018	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.005	-0.004	24.269	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.007	-0.003	23.271	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.028	-0.017	17.321	0.051	0.051	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.003	0.002	17.590	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.033	-0.022	15.689	0.085	0.085	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.960	0.976	15.392	0.515	0.515	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.091	0.040	12.602	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.948	-0.979	13.605	-0.900	-0.900	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.056	-0.032	15.842	0.109	0.109	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.096	-0.035	10.855	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.042	0.025	11.755	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.020	-0.007	7.000	0.158	0.158	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.007	-0.059	7.751	-0.244	-0.244	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.795	0.869	2.507	-3.946	-5.682	8.860	-2.054	-5.071	0.010
62	A	62	CYS	0	0.008	0.010	4.672	-1.513	-1.387	-0.001	-0.049	-0.076	0.000
63	A	63	ASP	-1	-0.758	-0.814	1.895	-6.410	-9.444	13.719	-5.677	-5.009	-0.038
64	A	64	ARG	1	0.923	0.953	3.673	3.236	3.599	0.003	-0.080	-0.286	0.000
65	A	65	ASN	0	-0.060	-0.034	5.245	-0.340	-0.354	-0.001	0.000	0.016	0.000
66	A	66	ILE	0	0.000	0.013	5.793	0.292	0.292	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.048	0.033	8.198	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.013	-0.006	7.901	0.100	0.100	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.100	0.061	11.904	0.057	0.057	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.039	-0.029	13.118	0.069	0.069	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.088	0.042	16.913	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.035	0.001	19.741	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	0.005	21.824	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.038	-0.041	20.347	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.085	0.053	16.130	0.030	0.030	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.019	-0.018	19.603	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.799	0.888	22.507	0.224	0.224	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.047	0.038	16.341	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.057	0.027	16.464	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.849	0.922	19.642	0.253	0.253	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.029	-0.003	19.752	0.031	0.031	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.005	0.033	17.947	0.017	0.017	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.006	-0.022	19.934	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.103	-0.069	20.802	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.796	-0.929	21.597	-0.295	-0.295	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.805	-0.857	17.642	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.025	0.006	12.924	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.039	-0.005	11.777	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.029	0.007	6.804	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.032	-0.017	8.383	0.240	0.240	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.969	0.984	2.941	-2.781	-2.112	0.082	-0.140	-0.612	0.000
92	A	92	ALA	0	0.005	-0.007	3.959	0.911	1.194	-0.001	-0.040	-0.241	0.000
93	A	93	ASP	-1	-0.871	-0.928	1.964	-3.969	-2.341	4.545	-4.005	-2.169	-0.023
94	A	94	ASP	-1	-0.888	-0.949	1.961	-10.455	-11.780	7.345	-2.395	-3.625	-0.046
95	A	95	SER	0	-0.067	-0.053	4.152	-0.295	-0.212	0.001	-0.051	-0.032	0.000
96	A	96	PRO	0	0.043	0.046	7.481	0.244	0.244	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.921	-0.960	8.443	0.264	0.264	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.058	-0.059	10.278	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.014	0.022	9.090	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.037	-0.039	7.579	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.040	-0.028	8.855	-0.312	-0.312	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.003	0.009	8.346	0.146	0.146	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.060	-0.046	11.451	-0.092	-0.092	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.863	-0.942	11.991	-0.302	-0.302	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.042	-0.006	15.620	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.038	0.006	19.303	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.962	-0.977	20.956	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.106	-0.077	22.456	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.898	-0.905	20.281	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.796	0.878	19.288	0.234	0.234	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.034	0.010	13.824	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.076	-0.036	15.942	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.896	-0.939	11.732	0.064	0.064	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.065	-0.040	13.149	0.070	0.070	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.812	-0.882	11.792	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.095	-0.047	13.484	0.068	0.068	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.940	0.957	13.940	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.013	0.033	10.161	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.098	-0.052	14.782	0.096	0.096	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.947	-0.973	16.071	-0.398	-0.398	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.051	-0.018	17.188	0.037	0.037	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.910	-0.945	17.368	-0.428	-0.428	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.054	-0.034	16.195	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.940	-0.980	18.518	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.074	-0.046	19.530	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.014	0.010	23.383	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.018	-0.008	25.572	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.005	-0.007	25.337	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.020	-0.005	26.796	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.904	-0.963	28.621	-0.340	-0.340	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.079	-0.025	31.066	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.922	-0.956	33.796	-0.227	-0.227	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.024	-0.022	33.263	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.044	0.030	38.683	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.000	-0.010	41.375	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.022	0.013	37.156	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.052	-0.033	39.279	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.809	-0.849	34.827	-0.281	-0.281	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.030	-0.012	37.969	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.033	0.009	37.545	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.007	-0.040	33.512	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.028	0.003	36.232	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.975	-0.996	37.998	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.088	0.034	36.339	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.065	0.022	35.180	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.825	0.921	38.929	0.166	0.166	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.055	0.037	42.276	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.015	-0.005	40.319	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.889	0.918	38.975	0.185	0.185	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.906	-0.938	42.901	-0.135	-0.135	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.032	-0.026	46.034	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.017	-0.016	42.035	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.024	0.004	45.419	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.050	-0.022	48.100	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.007	-0.012	48.570	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.876	-0.928	45.075	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.086	-0.057	44.436	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.010	0.007	43.279	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.006	-0.001	45.752	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.022	-0.004	41.925	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.900	-0.959	46.037	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.012	0.011	45.018	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.054	0.015	47.097	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.946	0.964	46.179	0.151	0.151	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.915	-0.973	49.556	-0.116	-0.116	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.040	-0.038	48.072	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.000	0.010	44.120	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.895	0.962	47.422	0.119	0.119	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.024	0.011	42.662	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.004	-0.016	47.901	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	CYS	0	0.003	0.013	49.054	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.012	0.001	50.860	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.007	0.010	52.302	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.920	-0.954	53.858	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.059	-0.021	53.720	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.029	0.009	56.126	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.049	-0.015	54.959	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.026	0.008	52.629	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.015	-0.030	51.619	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.002	0.015	47.688	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.041	-0.027	49.272	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.037	0.043	44.346	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.898	0.943	48.650	0.121	0.121	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.047	-0.021	45.735	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.032	0.025	46.414	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.009	0.009	43.235	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.027	-0.044	44.450	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.012	0.016	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.869	-0.928	42.381	-0.129	-0.129	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.838	0.910	42.870	0.129	0.129	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.001	0.004	38.151	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.871	-0.955	36.952	-0.218	-0.218	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.039	-0.032	40.033	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.018	0.026	40.927	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.028	0.004	41.346	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.017	-0.005	39.786	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.025	0.019	41.601	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.035	-0.015	40.686	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.044	-0.018	42.363	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.050	-0.017	43.716	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.915	-0.978	45.717	-0.139	-0.139	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.067	-0.035	46.416	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.042	0.045	43.699	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.009	-0.007	46.930	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	0.009	41.922	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.031	0.021	45.193	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.030	0.016	39.749	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.007	-0.008	39.917	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.058	0.019	40.071	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.982	0.998	37.278	0.188	0.188	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.119	-0.090	34.102	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.051	0.036	35.347	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.012	-0.008	36.513	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.061	32.792	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.078	0.045	31.876	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.053	-0.004	32.036	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.863	0.975	30.834	0.250	0.250	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.047	0.026	28.482	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.033	-0.057	29.655	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.057	-0.033	28.437	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.055	-0.013	24.192	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.017	0.013	27.507	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.019	0.049	30.075	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.853	0.947	32.710	0.243	0.243	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.005	0.000	32.690	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.036	33.170	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.049	-0.025	34.602	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.003	0.010	34.215	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.018	-0.005	37.172	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.032	-0.008	39.556	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.024	0.016	41.145	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.923	-0.949	40.770	-0.160	-0.160	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.045	-0.017	35.955	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.020	-0.027	34.026	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.048	-0.008	35.973	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.013	0.005	30.037	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.027	-0.021	32.662	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.865	-0.926	28.389	-0.413	-0.413	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	-0.001	28.037	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.060	0.028	26.935	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.002	-0.001	21.397	0.021	0.021	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.000	0.017	22.820	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.005	-0.012	18.697	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.008	-0.008	19.653	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.032	-0.005	21.861	0.049	0.049	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	0.009	22.881	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.845	0.915	25.220	0.477	0.477	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.029	0.013	27.420	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.038	0.017	27.349	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.021	31.903	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.041	0.018	35.267	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.014	0.013	37.730	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.860	0.935	41.385	0.159	0.159	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.015	0.014	44.098	0.008	0.008	0.000	0.000	0.000	0.000

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