FMO DATABASE

FMODB ID: 72MRK

Calculation Name: 4TRK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TRK

Chain ID: A

ChEMBL ID:

UniProt ID: G5EBG0

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3294874.289617
FMO2-HF: Nuclear repulsion	3197738.408645
FMO2-HF: Total energy	-97135.880972
FMO2-MP2: Total energy	-97417.512059

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:19:SER)

Summations of interaction energy for fragment #1(A:19:SER)

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.
-6.49	-0.24	3.297	-4.189	-5.362	-0.005

Interaction energy analysis for fragmet #1(A:19:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.010

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	21	TRP	0	0.031	0.005	3.692	-1.658	-0.043	-0.016	-0.834	-0.766	0.002
4	A	22	LYS	1	0.946	0.978	6.361	0.427	0.427	0.000	0.000	0.000	0.000
5	A	23	ALA	0	-0.031	0.009	2.635	-0.202	0.269	0.277	-0.249	-0.499	-0.001
6	A	24	THR	0	-0.019	-0.009	4.619	-0.007	0.098	-0.001	-0.005	-0.099	0.000
7	A	25	PHE	0	-0.019	-0.001	6.809	0.353	0.353	0.000	0.000	0.000	0.000
8	A	26	PRO	0	0.012	0.019	9.531	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.001	-0.015	10.985	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.840	-0.929	13.581	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.009	-0.017	14.516	0.020	0.020	0.000	0.000	0.000	0.000
12	A	30	GLU	-1	-0.889	-0.937	18.009	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	31	ILE	0	0.000	0.009	19.910	0.023	0.023	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.871	-0.930	20.916	-0.187	-0.187	0.000	0.000	0.000	0.000
15	A	33	LYS	1	0.884	0.932	19.852	0.177	0.177	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.029	-0.028	16.652	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	35	SER	0	0.018	-0.015	16.965	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.792	-0.896	19.077	-0.228	-0.228	0.000	0.000	0.000	0.000
19	A	37	MET	0	-0.087	-0.042	15.361	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	38	PHE	0	-0.020	-0.018	13.101	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.051	0.035	15.475	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.015	0.011	17.802	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.860	0.903	10.284	0.588	0.588	0.000	0.000	0.000	0.000
24	A	42	TYR	0	0.018	0.011	13.927	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.051	0.035	15.166	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.819	0.950	14.979	0.341	0.341	0.000	0.000	0.000	0.000
27	A	45	CYS	0	-0.082	-0.038	11.115	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.058	0.019	13.444	0.031	0.031	0.000	0.000	0.000	0.000
29	A	47	SER	0	0.019	-0.016	15.934	0.054	0.054	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.043	-0.011	14.056	0.037	0.037	0.000	0.000	0.000	0.000
31	A	49	PHE	0	-0.036	-0.022	12.885	0.042	0.042	0.000	0.000	0.000	0.000
32	A	50	ILE	0	0.011	0.002	15.553	0.041	0.041	0.000	0.000	0.000	0.000
33	A	51	LEU	0	-0.019	-0.018	19.266	0.027	0.027	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.899	-0.952	16.065	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.847	0.921	16.504	0.160	0.160	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.722	0.815	19.894	0.118	0.118	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.014	0.027	22.231	0.010	0.010	0.000	0.000	0.000	0.000
38	A	56	ILE	0	-0.025	-0.007	23.305	0.006	0.006	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.065	-0.036	20.892	0.004	0.004	0.000	0.000	0.000	0.000
40	A	58	ASP	-1	-0.753	-0.873	22.970	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.805	-0.908	19.660	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.801	0.889	18.420	0.015	0.015	0.000	0.000	0.000	0.000
43	A	61	CYS	0	-0.132	-0.057	18.541	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	62	PHE	0	0.033	0.015	14.923	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.871	0.936	10.575	0.337	0.337	0.000	0.000	0.000	0.000
46	A	64	THR	0	0.045	0.029	8.825	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.862	0.922	5.096	1.903	1.903	0.000	0.000	0.000	0.000
48	A	66	THR	0	0.022	0.005	2.599	-1.821	-0.543	2.004	-1.205	-2.077	0.010
49	A	67	ILE	0	-0.034	-0.009	2.636	-5.050	-3.087	1.031	-1.509	-1.486	-0.015
50	A	68	ASP	-1	-0.822	-0.921	3.404	-2.012	-1.533	0.002	-0.242	-0.240	0.000
51	A	69	LYS	1	0.931	0.957	3.690	0.515	0.804	0.001	-0.144	-0.146	-0.001
52	A	70	LEU	0	-0.025	0.006	6.085	0.671	0.671	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.038	0.001	6.189	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.002	-0.029	7.202	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	73	THR	0	0.041	0.021	9.406	0.118	0.118	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.050	-0.024	9.925	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.089	0.037	11.777	0.068	0.068	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.038	0.029	13.923	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	77	SER	0	0.004	-0.010	15.513	0.012	0.012	0.000	0.000	0.000	0.000
60	A	78	SER	0	0.002	-0.009	17.303	0.005	0.005	0.000	0.000	0.000	0.000
61	A	79	VAL	0	0.001	0.015	19.220	0.020	0.020	0.000	0.000	0.000	0.000
62	A	80	PRO	0	0.043	0.019	21.352	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.019	0.006	23.930	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.060	0.035	18.491	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.919	0.960	19.793	0.112	0.112	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.882	0.939	20.779	0.085	0.085	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.063	0.039	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	86	SER	0	0.002	0.005	16.604	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	87	SER	0	0.004	-0.018	19.331	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	88	THR	0	-0.023	0.004	21.812	0.002	0.002	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.033	-0.007	19.556	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.861	-0.920	20.460	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.036	0.030	22.248	0.001	0.001	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.021	-0.020	22.811	0.004	0.004	0.000	0.000	0.000	0.000
75	A	93	ARG	1	0.826	0.907	19.303	0.205	0.205	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.828	-0.894	22.854	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.067	0.040	26.418	0.004	0.004	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.048	-0.026	21.529	0.001	0.001	0.000	0.000	0.000	0.000
79	A	97	GLN	0	-0.042	-0.020	23.511	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.010	-0.001	25.998	0.012	0.012	0.000	0.000	0.000	0.000
81	A	99	GLY	0	0.023	0.021	28.190	0.010	0.010	0.000	0.000	0.000	0.000
82	A	100	TYR	0	-0.035	-0.006	29.428	0.008	0.008	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.006	0.013	24.564	0.005	0.005	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.834	0.890	28.093	0.133	0.133	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.812	-0.893	27.559	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.003	0.006	21.812	0.005	0.005	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.008	0.004	25.349	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.039	-0.013	21.289	0.006	0.006	0.000	0.000	0.000	0.000
89	A	107	VAL	0	0.026	0.011	25.992	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	PHE	0	0.002	-0.023	23.948	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	TYR	0	0.015	0.008	30.143	0.004	0.004	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.910	0.975	33.516	0.055	0.055	0.000	0.000	0.000	0.000
93	A	111	LYS	1	0.846	0.938	33.946	0.069	0.069	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.041	-0.046	38.257	0.002	0.002	0.000	0.000	0.000	0.000
95	A	113	ASN	0	-0.009	-0.025	40.044	0.002	0.002	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.921	-0.968	36.484	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	115	GLU	-1	-0.867	-0.930	36.722	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.905	-0.937	38.427	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.077	-0.039	32.427	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.030	-0.009	33.381	0.003	0.003	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.705	-0.818	26.670	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	120	VAL	0	-0.014	0.005	28.137	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.012	-0.010	22.864	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.017	0.012	25.184	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.027	-0.027	19.093	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.891	0.938	24.222	0.149	0.149	0.000	0.000	0.000	0.000
107	A	125	PHE	0	-0.021	-0.021	22.060	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.010	0.011	26.377	0.017	0.017	0.000	0.000	0.000	0.000
109	A	127	TYR	0	-0.078	-0.072	26.042	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.015	-0.003	27.498	0.008	0.008	0.000	0.000	0.000	0.000
111	A	129	ASP	-1	-0.982	-0.990	29.007	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.733	-0.814	31.212	-0.137	-0.137	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.042	-0.006	33.304	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.907	-0.971	35.987	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.071	-0.036	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	PHE	0	0.021	0.013	36.026	0.003	0.003	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.004	0.000	36.577	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	136	SER	0	-0.029	-0.023	37.161	0.008	0.008	0.000	0.000	0.000	0.000
119	A	137	LEU	0	-0.006	-0.013	38.924	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	ASN	0	-0.033	-0.018	41.006	0.004	0.004	0.000	0.000	0.000	0.000
121	A	139	ASN	0	-0.068	-0.026	37.631	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.042	0.029	33.998	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	ILE	0	-0.022	-0.016	29.387	0.005	0.005	0.000	0.000	0.000	0.000
124	A	142	ASP	-1	-0.840	-0.919	32.496	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.025	0.006	33.592	0.008	0.008	0.000	0.000	0.000	0.000
126	A	144	ASN	0	0.060	0.009	35.293	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.918	-0.943	33.669	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.040	0.021	30.574	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	147	SER	0	0.011	0.007	31.153	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	148	GLN	0	0.065	0.026	32.941	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	149	GLU	-1	-0.894	-0.946	28.992	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.051	-0.027	26.744	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.045	0.028	29.035	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.054	-0.042	31.218	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	153	ALA	0	-0.017	0.019	25.521	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	154	LYS	1	0.875	0.929	26.107	0.169	0.169	0.000	0.000	0.000	0.000
137	A	155	PHE	0	-0.006	0.006	19.074	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	156	VAL	0	-0.003	0.008	21.893	0.020	0.020	0.000	0.000	0.000	0.000
139	A	157	ASP	-1	-0.763	-0.893	18.677	-0.336	-0.336	0.000	0.000	0.000	0.000
140	A	158	THR	0	0.028	0.005	14.170	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.830	-0.903	13.430	-0.758	-0.758	0.000	0.000	0.000	0.000
142	A	160	ASN	0	0.034	0.018	14.934	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.012	-0.016	15.410	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.830	0.914	10.046	0.834	0.834	0.000	0.000	0.000	0.000
145	A	163	GLN	0	-0.053	-0.034	12.180	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	164	MET	0	0.022	0.015	14.264	0.026	0.026	0.000	0.000	0.000	0.000
147	A	165	PHE	0	0.009	0.004	9.428	0.012	0.012	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.003	-0.013	10.988	0.034	0.034	0.000	0.000	0.000	0.000
149	A	167	SER	0	-0.041	-0.024	12.619	0.099	0.099	0.000	0.000	0.000	0.000
150	A	168	THR	0	0.021	0.005	16.187	0.072	0.072	0.000	0.000	0.000	0.000
151	A	169	ILE	0	0.011	0.009	12.221	0.057	0.057	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.906	0.949	12.355	0.485	0.485	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.855	0.937	15.910	0.255	0.255	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.055	0.035	16.742	0.033	0.033	0.000	0.000	0.000	0.000
155	A	173	HIS	0	0.032	0.021	16.150	0.029	0.029	0.000	0.000	0.000	0.000
156	A	174	ARG	1	0.901	0.948	18.287	0.238	0.238	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.032	0.005	21.041	0.023	0.023	0.000	0.000	0.000	0.000
158	A	176	ILE	0	0.085	0.023	19.593	0.016	0.016	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.886	0.948	19.901	0.073	0.073	0.000	0.000	0.000	0.000
160	A	178	LYS	1	0.858	0.941	23.435	0.093	0.093	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.027	0.005	25.860	0.004	0.004	0.000	0.000	0.000	0.000
162	A	180	GLU	-1	-0.911	-0.952	27.789	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	181	PRO	0	0.002	-0.007	28.198	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	182	LEU	0	-0.008	0.016	26.904	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	PRO	0	0.018	0.029	30.018	0.006	0.006	0.000	0.000	0.000	0.000
166	A	184	GLN	0	0.055	0.026	32.125	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.012	-0.008	32.011	0.000	0.000	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.011	-0.023	30.019	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.828	-0.888	30.708	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.040	0.003	26.914	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.073	-0.037	29.035	0.008	0.008	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.009	0.004	21.872	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.940	0.980	27.672	0.105	0.105	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.023	-0.006	27.381	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	193	SER	0	0.047	0.029	30.111	0.009	0.009	0.000	0.000	0.000	0.000
176	A	194	TYR	0	0.026	-0.010	30.962	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	195	THR	0	-0.039	-0.035	31.205	0.006	0.006	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.874	-0.949	34.017	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.820	0.913	32.775	0.121	0.121	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.015	0.005	34.003	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	PRO	0	0.017	0.008	35.536	0.005	0.005	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.877	0.922	38.189	0.066	0.066	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.843	-0.915	39.606	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	202	TYR	0	-0.028	-0.018	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	THR	0	-0.007	-0.021	33.540	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	PRO	0	-0.043	0.006	28.365	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.847	-0.929	28.196	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.044	-0.029	28.034	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	207	TYR	0	-0.077	-0.052	25.117	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	LEU	0	-0.012	-0.004	31.017	0.006	0.006	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.020	0.023	34.701	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	SER	0	-0.032	-0.022	36.528	0.007	0.007	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.038	0.013	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	212	MET	0	-0.025	-0.004	38.173	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.018	0.005	30.969	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	214	TYR	0	-0.048	-0.055	30.605	0.003	0.003	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.063	0.029	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.022	-0.013	32.812	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	217	ASN	0	0.044	0.027	37.215	0.001	0.001	0.000	0.000	0.000	0.000
200	A	218	GLN	0	0.023	0.003	38.718	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.917	-0.961	39.948	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.067	-0.013	33.686	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.857	0.936	33.557	0.068	0.068	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.941	0.950	31.183	0.101	0.101	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.009	-0.008	26.784	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	SER	0	0.031	0.043	26.963	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	225	ILE	0	-0.043	-0.048	20.478	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.014	0.003	21.428	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	227	ILE	0	0.010	0.015	22.309	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.041	-0.008	16.641	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	229	CYS	0	0.001	0.004	19.574	0.034	0.034	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.000	0.011	19.215	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	231	GLY	0	-0.025	-0.021	19.978	0.021	0.021	0.000	0.000	0.000	0.000
214	A	232	HIS	0	0.018	0.007	22.627	0.023	0.023	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.037	0.044	21.640	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.821	0.917	22.300	0.158	0.158	0.000	0.000	0.000	0.000
217	A	235	ILE	0	0.004	-0.010	19.465	0.012	0.012	0.000	0.000	0.000	0.000
218	A	236	GLN	0	-0.019	-0.018	21.870	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	237	MET	0	-0.049	-0.010	18.337	0.012	0.012	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.001	0.005	23.380	0.006	0.006	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.001	-0.008	25.153	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.025	0.015	27.218	0.006	0.006	0.000	0.000	0.000	0.000
223	A	241	SER	0	-0.038	-0.056	29.116	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLN	0	0.071	0.037	31.260	0.004	0.004	0.000	0.000	0.000	0.000
225	A	243	TYR	0	-0.015	-0.014	30.173	0.006	0.006	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.016	0.005	27.609	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	LYS	1	0.841	0.920	30.262	0.064	0.064	0.000	0.000	0.000	0.000
228	A	246	GLN	0	0.015	0.005	32.107	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	ASP	-1	-0.777	-0.874	32.033	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	248	PHE	0	-0.078	-0.053	23.516	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	258	PRO	0	0.029	-0.008	14.247	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	259	ASN	0	-0.013	0.006	11.514	0.087	0.087	0.000	0.000	0.000	0.000
233	A	260	MET	0	0.001	0.011	9.914	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	261	SER	0	0.012	0.009	4.745	-0.079	-0.029	-0.001	-0.001	-0.049	0.000
235	A	278	PRO	0	0.005	0.011	38.338	0.002	0.002	0.000	0.000	0.000	0.000
236	A	279	TYR	0	-0.026	-0.018	34.834	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	280	GLY	0	0.029	0.020	32.366	0.005	0.005	0.000	0.000	0.000	0.000
238	A	281	LEU	0	-0.048	-0.029	31.915	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	282	SER	0	0.042	0.021	28.012	0.003	0.003	0.000	0.000	0.000	0.000
240	A	283	GLN	0	0.017	0.002	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	284	GLY	0	0.026	0.016	27.019	0.006	0.006	0.000	0.000	0.000	0.000
242	A	285	ILE	0	-0.013	0.018	24.452	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER)