FMO DATABASE

FMODB ID: 2JL1R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3297923.48128
FMO2-HF: Nuclear repulsion	3200787.159578
FMO2-HF: Total energy	-97136.321702
FMO2-MP2: Total energy	-97417.992472

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.
-5.861	-0.173	4.844	-4.718	-5.811	-0.009

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 : 0.042 / q_NPA : 0.009

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	0.023	-0.005	3.609	-1.500	0.082	-0.007	-0.820	-0.754	0.001
4	A	22	LYS	1	0.971	0.993	6.393	0.406	0.406	0.000	0.000	0.000	0.000
5	A	23	ALA	0	-0.019	0.011	2.403	0.018	0.468	0.484	-0.344	-0.589	-0.001
6	A	24	THR	0	-0.036	-0.015	4.549	-0.633	-0.495	-0.001	-0.003	-0.133	0.000
7	A	25	PHE	0	-0.024	-0.006	6.453	0.343	0.343	0.000	0.000	0.000	0.000
8	A	26	PRO	0	0.008	0.013	9.422	0.008	0.008	0.000	0.000	0.000	0.000
9	A	27	VAL	0	0.006	-0.008	10.835	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.838	-0.930	13.512	-0.221	-0.221	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.020	-0.019	14.368	0.023	0.023	0.000	0.000	0.000	0.000
12	A	30	GLU	-1	-0.889	-0.930	18.008	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	31	ILE	0	-0.012	0.006	19.533	0.024	0.024	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.877	-0.940	20.553	-0.184	-0.184	0.000	0.000	0.000	0.000
15	A	33	LYS	1	0.838	0.896	19.868	0.165	0.165	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.036	-0.030	16.368	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	35	SER	0	0.026	-0.009	16.743	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.771	-0.872	18.928	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	37	MET	0	-0.056	-0.024	14.966	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	38	PHE	0	-0.031	-0.021	13.065	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.053	0.034	15.139	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.011	0.003	17.359	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.841	0.898	10.008	0.560	0.560	0.000	0.000	0.000	0.000
24	A	42	TYR	0	0.025	0.016	13.675	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.051	0.038	14.903	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.835	0.960	14.560	0.342	0.342	0.000	0.000	0.000	0.000
27	A	45	CYS	0	-0.078	-0.039	11.068	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.045	0.017	13.442	0.031	0.031	0.000	0.000	0.000	0.000
29	A	47	SER	0	0.027	-0.017	15.893	0.055	0.055	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.072	-0.020	14.146	0.036	0.036	0.000	0.000	0.000	0.000
31	A	49	PHE	0	-0.006	-0.015	12.966	0.040	0.040	0.000	0.000	0.000	0.000
32	A	50	ILE	0	0.006	0.000	15.558	0.038	0.038	0.000	0.000	0.000	0.000
33	A	51	LEU	0	-0.019	-0.023	19.306	0.027	0.027	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.860	-0.908	15.517	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.847	0.921	16.218	0.181	0.181	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.747	0.838	19.699	0.126	0.126	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.007	0.018	22.218	0.010	0.010	0.000	0.000	0.000	0.000
38	A	56	ILE	0	-0.021	-0.005	23.260	0.007	0.007	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.064	-0.042	21.072	0.002	0.002	0.000	0.000	0.000	0.000
40	A	58	ASP	-1	-0.752	-0.858	22.989	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.822	-0.912	19.657	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.815	0.887	18.436	0.018	0.018	0.000	0.000	0.000	0.000
43	A	61	CYS	0	-0.106	-0.046	18.779	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	62	PHE	0	0.015	0.007	15.038	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.870	0.930	10.717	0.354	0.354	0.000	0.000	0.000	0.000
46	A	64	THR	0	0.039	0.022	8.442	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.857	0.922	4.497	2.051	2.147	-0.001	-0.010	-0.085	0.000
48	A	66	THR	0	0.026	0.010	2.375	-2.231	-1.028	2.619	-1.547	-2.274	0.010
49	A	67	ILE	0	-0.014	-0.003	2.515	-5.424	-3.629	1.752	-1.844	-1.704	-0.019
50	A	68	ASP	-1	-0.765	-0.873	3.771	-1.599	-1.294	0.000	-0.143	-0.162	0.000
51	A	69	LYS	1	0.878	0.923	4.763	1.410	1.480	-0.001	-0.006	-0.062	0.000
52	A	70	LEU	0	-0.041	0.000	6.557	0.592	0.592	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.012	0.006	6.250	-0.153	-0.153	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.011	-0.019	7.410	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	73	THR	0	0.001	-0.019	9.124	0.031	0.031	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.006	-0.007	10.239	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.073	0.031	12.075	0.063	0.063	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.026	0.020	14.083	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.009	-0.023	15.239	0.018	0.018	0.000	0.000	0.000	0.000
60	A	78	SER	0	0.007	0.004	17.026	0.005	0.005	0.000	0.000	0.000	0.000
61	A	79	VAL	0	0.014	0.019	18.930	0.020	0.020	0.000	0.000	0.000	0.000
62	A	80	PRO	0	0.026	0.001	21.236	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.026	0.015	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.056	0.038	18.356	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.919	0.958	19.483	0.117	0.117	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.857	0.920	20.448	0.089	0.089	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.054	0.039	20.651	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	86	SER	0	0.005	0.015	16.317	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	87	SER	0	-0.033	-0.049	19.098	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	88	THR	0	-0.006	0.002	21.527	0.006	0.006	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.039	-0.002	19.251	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.864	-0.922	19.960	-0.215	-0.215	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.046	0.033	21.850	0.007	0.007	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.023	-0.012	22.477	0.002	0.002	0.000	0.000	0.000	0.000
75	A	93	ARG	1	0.845	0.919	18.924	0.197	0.197	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.811	-0.864	22.621	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.054	0.033	26.302	0.003	0.003	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.042	-0.012	21.004	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	97	GLN	0	-0.030	-0.011	23.657	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.006	-0.007	25.734	0.011	0.011	0.000	0.000	0.000	0.000
81	A	99	GLY	0	0.037	0.027	27.824	0.009	0.009	0.000	0.000	0.000	0.000
82	A	100	TYR	0	-0.038	-0.009	29.041	0.008	0.008	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.019	-0.002	24.254	0.005	0.005	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.814	0.883	28.107	0.130	0.130	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.791	-0.884	27.510	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	104	PHE	0	-0.008	0.002	21.674	0.006	0.006	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.011	0.003	25.600	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.030	-0.003	21.111	0.008	0.008	0.000	0.000	0.000	0.000
89	A	107	VAL	0	0.015	0.004	25.767	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	PHE	0	-0.005	-0.032	23.974	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	TYR	0	0.024	0.016	30.215	0.004	0.004	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.888	0.950	33.752	0.059	0.059	0.000	0.000	0.000	0.000
93	A	111	LYS	1	0.845	0.933	33.789	0.076	0.076	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.047	-0.040	38.396	0.002	0.002	0.000	0.000	0.000	0.000
95	A	113	ASN	0	-0.006	-0.019	39.991	0.002	0.002	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.938	-0.980	36.108	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	115	GLU	-1	-0.825	-0.916	36.450	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.872	-0.918	38.226	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.071	-0.044	32.325	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.016	0.003	33.550	0.002	0.002	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.754	-0.842	26.850	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	120	VAL	0	-0.010	0.008	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.006	-0.012	22.752	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.019	0.014	25.105	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.027	-0.026	18.990	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.875	0.927	24.249	0.148	0.148	0.000	0.000	0.000	0.000
107	A	125	PHE	0	-0.037	-0.030	21.660	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.027	0.017	26.256	0.017	0.017	0.000	0.000	0.000	0.000
109	A	127	TYR	0	-0.085	-0.063	25.591	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.004	-0.009	27.663	0.003	0.003	0.000	0.000	0.000	0.000
111	A	129	ASP	-1	-0.969	-0.981	28.999	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.772	-0.849	30.737	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.024	-0.002	33.171	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.894	-0.950	35.745	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.048	-0.020	31.370	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	PHE	0	0.008	0.005	35.667	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.000	0.000	36.067	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	136	SER	0	-0.023	-0.036	37.049	0.009	0.009	0.000	0.000	0.000	0.000
119	A	137	LEU	0	-0.028	-0.018	38.825	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	ASN	0	-0.029	-0.018	40.850	0.006	0.006	0.000	0.000	0.000	0.000
121	A	139	ASN	0	-0.071	-0.018	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.055	0.037	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	ILE	0	-0.022	-0.019	29.158	0.004	0.004	0.000	0.000	0.000	0.000
124	A	142	ASP	-1	-0.804	-0.890	32.743	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.036	0.014	33.866	0.007	0.007	0.000	0.000	0.000	0.000
126	A	144	ASN	0	0.069	0.021	35.243	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.932	-0.941	33.597	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	146	SER	0	-0.034	-0.022	30.768	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	147	SER	0	0.079	0.028	31.042	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	148	GLN	0	0.045	0.017	32.685	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	149	GLU	-1	-0.857	-0.913	28.683	-0.179	-0.179	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.037	-0.017	26.848	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.019	0.024	28.941	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.052	-0.034	30.981	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	153	ALA	0	-0.010	0.012	25.556	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	154	LYS	1	0.846	0.908	26.068	0.171	0.171	0.000	0.000	0.000	0.000
137	A	155	PHE	0	0.005	0.006	18.698	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	156	VAL	0	-0.006	-0.002	22.092	0.020	0.020	0.000	0.000	0.000	0.000
139	A	157	ASP	-1	-0.767	-0.883	18.450	-0.347	-0.347	0.000	0.000	0.000	0.000
140	A	158	THR	0	0.023	0.002	14.000	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.842	-0.917	12.876	-0.826	-0.826	0.000	0.000	0.000	0.000
142	A	160	ASN	0	0.028	0.011	14.949	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.025	-0.019	15.207	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.797	0.909	9.436	1.086	1.086	0.000	0.000	0.000	0.000
145	A	163	GLN	0	-0.049	-0.036	11.959	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	164	MET	0	0.032	0.030	14.595	0.031	0.031	0.000	0.000	0.000	0.000
147	A	165	PHE	0	0.034	0.019	9.654	0.011	0.011	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.008	-0.014	11.393	0.032	0.032	0.000	0.000	0.000	0.000
149	A	167	SER	0	-0.036	-0.022	13.007	0.090	0.090	0.000	0.000	0.000	0.000
150	A	168	THR	0	0.017	0.002	16.613	0.065	0.065	0.000	0.000	0.000	0.000
151	A	169	ILE	0	0.026	0.010	12.372	0.053	0.053	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.892	0.943	12.679	0.462	0.462	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.807	0.904	16.220	0.268	0.268	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.063	0.035	16.811	0.032	0.032	0.000	0.000	0.000	0.000
155	A	173	HIS	0	0.007	0.016	16.295	0.020	0.020	0.000	0.000	0.000	0.000
156	A	174	ARG	1	0.898	0.947	18.411	0.237	0.237	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.012	0.021	21.581	0.020	0.020	0.000	0.000	0.000	0.000
158	A	176	ILE	0	0.063	0.011	19.430	0.016	0.016	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.883	0.942	20.534	0.080	0.080	0.000	0.000	0.000	0.000
160	A	178	LYS	1	0.870	0.942	23.794	0.098	0.098	0.000	0.000	0.000	0.000
161	A	179	MET	0	0.005	0.031	25.777	0.006	0.006	0.000	0.000	0.000	0.000
162	A	180	GLU	-1	-0.866	-0.936	27.981	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	181	PRO	0	-0.020	-0.021	27.904	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	182	LEU	0	0.013	0.029	26.929	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	PRO	0	0.018	0.030	29.979	0.006	0.006	0.000	0.000	0.000	0.000
166	A	184	GLN	0	0.037	0.019	32.270	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.012	-0.011	32.149	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.010	-0.026	30.174	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.815	-0.874	30.819	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.044	0.012	27.058	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.081	-0.042	28.777	0.009	0.009	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.005	0.007	21.678	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.887	0.953	27.573	0.107	0.107	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.037	-0.016	27.162	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	193	SER	0	0.032	0.022	29.847	0.010	0.010	0.000	0.000	0.000	0.000
176	A	194	TYR	0	0.004	-0.020	30.726	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	195	THR	0	-0.018	-0.019	30.814	0.005	0.005	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.819	-0.923	33.625	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.836	0.927	32.341	0.121	0.121	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.011	0.003	34.003	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	PRO	0	0.011	0.011	35.488	0.005	0.005	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.857	0.895	37.928	0.066	0.066	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.833	-0.907	39.230	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	202	TYR	0	-0.039	-0.038	29.677	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	THR	0	0.013	-0.001	32.988	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	PRO	0	-0.039	0.003	27.730	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.846	-0.931	27.642	-0.094	-0.094	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.036	-0.024	27.430	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	207	TYR	0	-0.055	-0.034	24.665	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	208	LEU	0	-0.005	0.005	30.498	0.006	0.006	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.022	0.020	34.272	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	SER	0	-0.029	-0.022	36.208	0.006	0.006	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.031	0.012	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	212	MET	0	-0.017	-0.007	38.193	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.020	0.023	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	TYR	0	-0.052	-0.056	30.558	0.003	0.003	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.061	0.025	35.570	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.011	-0.009	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	217	ASN	0	0.033	0.028	37.306	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	GLN	0	-0.012	-0.014	38.805	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.811	-0.900	39.498	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.072	-0.009	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.821	0.908	33.682	0.070	0.070	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.917	0.931	30.934	0.102	0.102	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.005	-0.013	26.498	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	SER	0	0.022	0.027	26.883	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	225	ILE	0	-0.035	-0.034	20.474	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.003	-0.007	21.296	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	227	ILE	0	0.018	0.021	21.872	0.004	0.004	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.047	-0.004	16.454	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	229	CYS	0	0.031	0.012	19.266	0.039	0.039	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.000	0.009	19.007	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	231	GLY	0	-0.040	-0.031	19.852	0.019	0.019	0.000	0.000	0.000	0.000
214	A	232	HIS	0	0.022	0.010	22.706	0.021	0.021	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.016	0.032	21.341	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.839	0.918	21.917	0.154	0.154	0.000	0.000	0.000	0.000
217	A	235	ILE	0	0.003	-0.009	19.200	0.011	0.011	0.000	0.000	0.000	0.000
218	A	236	GLN	0	-0.032	-0.027	21.625	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	237	MET	0	-0.061	-0.020	17.877	0.011	0.011	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.021	0.008	23.000	0.006	0.006	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.007	-0.010	24.991	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.012	0.006	27.042	0.007	0.007	0.000	0.000	0.000	0.000
223	A	241	SER	0	-0.030	-0.053	29.205	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLN	0	0.042	0.013	31.318	0.005	0.005	0.000	0.000	0.000	0.000
225	A	243	TYR	0	-0.013	-0.009	30.376	0.006	0.006	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.053	-0.019	27.792	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	245	LYS	1	0.821	0.912	30.177	0.070	0.070	0.000	0.000	0.000	0.000
228	A	246	GLN	0	-0.002	0.003	32.821	0.002	0.002	0.000	0.000	0.000	0.000
229	A	247	ASP	-1	-0.772	-0.875	32.079	-0.098	-0.098	0.000	0.000	0.000	0.000
230	A	248	PHE	0	-0.082	-0.045	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	258	PRO	0	0.003	-0.027	14.838	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	259	ASN	0	0.038	0.027	12.305	0.074	0.074	0.000	0.000	0.000	0.000
233	A	260	MET	0	0.001	0.015	10.046	-0.181	-0.181	0.000	0.000	0.000	0.000
234	A	261	SER	0	0.006	0.006	4.780	0.052	0.101	-0.001	-0.001	-0.048	0.000
235	A	278	PRO	0	-0.001	0.010	38.366	0.002	0.002	0.000	0.000	0.000	0.000
236	A	279	TYR	0	-0.020	-0.017	34.716	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	280	GLY	0	0.050	0.022	32.274	0.004	0.004	0.000	0.000	0.000	0.000
238	A	281	LEU	0	-0.030	-0.014	31.597	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	282	SER	0	0.000	-0.012	27.869	0.003	0.003	0.000	0.000	0.000	0.000
240	A	283	GLN	0	0.040	0.013	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	284	GLY	0	0.004	0.016	26.647	0.005	0.005	0.000	0.000	0.000	0.000
242	A	285	ILE	0	0.013	0.026	24.494	0.005	0.005	0.000	0.000	0.000	0.000

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