FMO DATABASE

FMODB ID: 3Z29L

Calculation Name: 1BDA-A-Xray547

Preferred Name: Tissue-type plasminogen activator

Target Type: SINGLE PROTEIN

Ligand Name: n-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-l-alpha-glutamyl-n-[(1s)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide

Ligand 3-letter code: 2Z0

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BDA

Chain ID: A

ChEMBL ID: CHEMBL1873

UniProt ID: P00750

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3695079.983949
FMO2-HF: Nuclear repulsion	3588925.030691
FMO2-HF: Total energy	-106154.953259
FMO2-MP2: Total energy	-106458.035095

3D Structure Molmil

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:THR)

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

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.
-107.195	-105.173	18.051	-11.257	-8.817	-0.11

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.861

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	2	GLY	0	0.074	0.033	3.841	2.202	3.426	-0.020	-0.605	-0.599	-0.002
4	A	3	LEU	0	-0.029	-0.004	2.631	3.577	4.619	0.201	-0.403	-0.840	-0.001
123	A	114	GLU	-1	-0.820	-0.880	1.849	-140.098	-142.334	17.805	-9.451	-6.119	-0.111
128	A	119	ARG	1	0.752	0.861	3.062	50.868	51.558	0.018	-0.252	-0.455	-0.001
129	A	120	THR	0	0.019	0.023	4.191	1.776	1.974	-0.001	-0.029	-0.169	0.000
222	A	206	ARG	1	0.831	0.917	3.067	38.444	39.548	0.048	-0.517	-0.635	0.005
5	A	4	ARG	1	0.799	0.859	6.361	20.905	20.905	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.032	0.031	7.847	0.440	0.440	0.000	0.000	0.000	0.000
7	A	6	TYR	0	-0.057	-0.046	11.797	1.133	1.133	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.022	0.014	14.593	0.524	0.524	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.002	-0.001	18.120	-0.452	-0.452	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.010	0.023	19.887	0.505	0.505	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.034	-0.027	22.433	0.931	0.931	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.038	0.012	26.040	0.269	0.269	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.893	0.966	27.024	10.319	10.319	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.025	0.027	25.814	0.316	0.316	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.816	0.890	29.905	9.098	9.098	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.114	0.053	29.607	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.018	-0.005	26.113	-0.395	-0.395	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.081	-0.034	23.015	0.600	0.600	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.005	0.005	23.498	-0.460	-0.460	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.004	-0.003	18.520	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.787	-0.912	16.967	-16.720	-16.720	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.005	-0.003	12.930	-0.714	-0.714	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.044	0.034	11.744	-1.648	-1.648	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.009	-0.005	11.450	-2.161	-2.161	0.000	0.000	0.000	0.000
25	A	27	HIS	1	0.745	0.853	12.043	19.708	19.708	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.051	0.038	7.810	0.790	0.790	0.000	0.000	0.000	0.000
27	A	29	TRP	0	0.029	0.022	7.904	-1.018	-1.018	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.059	-0.029	10.390	1.615	1.615	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.003	0.000	14.126	-0.473	-0.473	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.006	-0.004	16.046	0.924	0.924	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.005	0.005	19.422	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.014	-0.023	21.529	0.699	0.699	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.040	0.028	24.921	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.892	0.969	27.935	10.895	10.895	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.017	0.002	30.803	0.180	0.180	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.957	0.960	34.511	7.880	7.880	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.982	0.982	36.437	8.718	8.718	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.003	0.003	33.959	0.017	0.017	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.020	0.027	34.945	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.052	0.018	32.925	0.074	0.074	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.895	-0.956	27.243	-11.357	-11.357	0.000	0.000	0.000	0.000
42	A	39	ARG	1	0.809	0.883	29.138	10.452	10.452	0.000	0.000	0.000	0.000
43	A	40	PHE	0	-0.041	-0.015	22.100	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.058	-0.022	25.294	0.486	0.486	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.071	-0.026	23.017	0.766	0.766	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.064	0.044	20.091	-0.326	-0.326	0.000	0.000	0.000	0.000
47	A	44	GLY	0	0.022	0.010	17.320	0.606	0.606	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.034	-0.007	12.210	-1.052	-1.052	0.000	0.000	0.000	0.000
49	A	46	LEU	0	-0.039	-0.005	8.230	0.213	0.213	0.000	0.000	0.000	0.000
50	A	47	ILE	0	0.029	0.004	8.941	-2.826	-2.826	0.000	0.000	0.000	0.000
51	A	48	SER	0	-0.008	-0.020	7.573	-2.580	-2.580	0.000	0.000	0.000	0.000
52	A	49	SER	0	0.003	-0.014	8.284	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	50	CYS	0	-0.026	0.028	9.544	3.037	3.037	0.000	0.000	0.000	0.000
54	A	51	TRP	0	0.056	0.037	11.896	1.733	1.733	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.013	0.005	12.018	-2.199	-2.199	0.000	0.000	0.000	0.000
56	A	53	LEU	0	0.020	0.012	14.245	1.166	1.166	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.011	-0.018	16.359	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.038	0.027	19.610	0.002	0.002	0.000	0.000	0.000	0.000
59	A	56	ALA	0	-0.032	-0.010	23.058	0.018	0.018	0.000	0.000	0.000	0.000
60	A	57	HIS	0	-0.006	-0.020	25.809	0.301	0.301	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.016	-0.010	22.498	0.112	0.112	0.000	0.000	0.000	0.000
62	A	60	GLN	0	0.049	0.021	28.041	0.100	0.100	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.849	-0.906	31.368	-9.726	-9.726	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.903	0.963	30.993	9.905	9.905	0.000	0.000	0.000	0.000
65	A	60	PHE	0	0.024	0.023	28.358	0.188	0.188	0.000	0.000	0.000	0.000
66	A	60	PRO	0	0.031	0.023	29.506	-0.210	-0.210	0.000	0.000	0.000	0.000
67	A	61	PRO	0	0.068	0.034	26.188	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	62	HIS	0	0.008	-0.007	25.983	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	63	HIS	0	-0.124	-0.064	27.863	0.200	0.200	0.000	0.000	0.000	0.000
70	A	64	LEU	0	0.014	0.019	23.863	0.127	0.127	0.000	0.000	0.000	0.000
71	A	65	THR	0	-0.035	-0.019	21.977	-0.217	-0.217	0.000	0.000	0.000	0.000
72	A	66	VAL	0	0.018	0.013	16.398	0.073	0.073	0.000	0.000	0.000	0.000
73	A	67	ILE	0	-0.060	-0.033	17.712	0.053	0.053	0.000	0.000	0.000	0.000
74	A	68	LEU	0	0.031	0.017	11.771	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	69	GLY	0	0.073	0.026	12.973	0.686	0.686	0.000	0.000	0.000	0.000
76	A	70	ARG	1	0.812	0.887	13.707	15.335	15.335	0.000	0.000	0.000	0.000
77	A	71	THR	0	0.009	0.020	17.236	-0.278	-0.278	0.000	0.000	0.000	0.000
78	A	72	TYR	0	0.035	0.013	18.984	0.569	0.569	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.887	0.952	22.023	11.264	11.264	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.041	-0.030	23.620	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	75	VAL	0	0.017	0.011	24.682	0.061	0.061	0.000	0.000	0.000	0.000
82	A	76	PRO	0	-0.003	-0.007	22.315	-0.462	-0.462	0.000	0.000	0.000	0.000
83	A	77	GLY	0	-0.024	-0.004	18.736	0.211	0.211	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.933	-0.974	18.377	-15.377	-15.377	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.931	-0.969	13.055	-23.656	-23.656	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.830	-0.896	14.299	-16.658	-16.658	0.000	0.000	0.000	0.000
87	A	81	GLN	0	-0.012	-0.018	10.336	0.336	0.336	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.891	0.959	15.556	14.458	14.458	0.000	0.000	0.000	0.000
89	A	83	PHE	0	0.040	0.013	14.001	-0.295	-0.295	0.000	0.000	0.000	0.000
90	A	84	GLU	-1	-0.824	-0.907	19.161	-12.250	-12.250	0.000	0.000	0.000	0.000
91	A	85	VAL	0	-0.008	-0.003	20.408	-0.815	-0.815	0.000	0.000	0.000	0.000
92	A	86	GLU	-1	-0.914	-0.942	20.471	-12.545	-12.545	0.000	0.000	0.000	0.000
93	A	87	LYS	1	0.843	0.914	21.642	13.829	13.829	0.000	0.000	0.000	0.000
94	A	88	TYR	0	-0.055	-0.048	21.420	-0.764	-0.764	0.000	0.000	0.000	0.000
95	A	89	ILE	0	-0.018	0.007	20.951	0.621	0.621	0.000	0.000	0.000	0.000
96	A	90	VAL	0	0.014	-0.002	22.929	-0.503	-0.503	0.000	0.000	0.000	0.000
97	A	91	HIS	0	0.022	0.018	24.494	0.358	0.358	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.929	0.948	26.297	11.261	11.261	0.000	0.000	0.000	0.000
99	A	93	GLU	-1	-0.914	-0.952	29.380	-9.645	-9.645	0.000	0.000	0.000	0.000
100	A	94	PHE	0	-0.048	-0.022	28.472	0.002	0.002	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.795	-0.857	30.308	-8.671	-8.671	0.000	0.000	0.000	0.000
102	A	96	ASP	-1	-0.961	-0.989	32.912	-9.004	-9.004	0.000	0.000	0.000	0.000
103	A	97	ASP	-1	-0.890	-0.923	34.165	-8.109	-8.109	0.000	0.000	0.000	0.000
104	A	98	THR	0	-0.146	-0.125	34.324	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	99	TYR	0	-0.051	-0.022	29.353	-0.163	-0.163	0.000	0.000	0.000	0.000
106	A	100	ASP	-1	-0.736	-0.847	29.128	-10.769	-10.769	0.000	0.000	0.000	0.000
107	A	101	ASN	0	0.011	0.009	26.602	-0.346	-0.346	0.000	0.000	0.000	0.000
108	A	102	ASP	-1	-0.719	-0.810	26.058	-12.255	-12.255	0.000	0.000	0.000	0.000
109	A	103	ILE	0	-0.055	-0.016	18.936	-0.643	-0.643	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.007	-0.007	21.275	0.601	0.601	0.000	0.000	0.000	0.000
111	A	105	LEU	0	-0.031	-0.005	15.948	-0.968	-0.968	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.022	-0.016	17.804	0.908	0.908	0.000	0.000	0.000	0.000
113	A	107	GLN	0	0.042	0.028	16.795	-0.698	-0.698	0.000	0.000	0.000	0.000
114	A	108	LEU	0	-0.048	-0.039	13.488	0.774	0.774	0.000	0.000	0.000	0.000
115	A	109	LYS	1	0.871	0.923	17.384	12.489	12.489	0.000	0.000	0.000	0.000
116	A	110	SER	0	-0.032	-0.042	16.824	0.026	0.026	0.000	0.000	0.000	0.000
117	A	110	ASP	-1	-0.917	-0.945	19.210	-13.120	-13.120	0.000	0.000	0.000	0.000
118	A	110	SER	0	-0.012	0.008	16.242	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	110	SER	0	0.013	0.002	15.112	-0.510	-0.510	0.000	0.000	0.000	0.000
120	A	110	ARG	1	0.859	0.911	6.434	31.569	31.569	0.000	0.000	0.000	0.000
121	A	112	ALA	0	0.047	0.027	10.511	0.207	0.207	0.000	0.000	0.000	0.000
122	A	113	GLN	0	-0.037	-0.018	9.108	-2.947	-2.947	0.000	0.000	0.000	0.000
124	A	115	SER	0	0.046	0.016	6.140	2.090	2.090	0.000	0.000	0.000	0.000
125	A	116	SER	0	-0.006	-0.014	6.832	-4.007	-4.007	0.000	0.000	0.000	0.000
126	A	117	VAL	0	0.010	0.007	9.151	-0.435	-0.435	0.000	0.000	0.000	0.000
127	A	118	VAL	0	0.022	0.021	8.590	1.468	1.468	0.000	0.000	0.000	0.000
130	A	121	VAL	0	0.025	0.014	6.063	-4.426	-4.426	0.000	0.000	0.000	0.000
131	A	123	LEU	0	0.059	0.024	7.685	2.341	2.341	0.000	0.000	0.000	0.000
132	A	124	PRO	0	-0.004	0.009	10.615	-0.924	-0.924	0.000	0.000	0.000	0.000
133	A	125	PRO	0	0.038	0.013	12.200	0.114	0.114	0.000	0.000	0.000	0.000
134	A	126	ALA	0	-0.001	-0.011	14.356	0.596	0.596	0.000	0.000	0.000	0.000
135	A	127	ASP	-1	-0.936	-0.961	17.254	-15.438	-15.438	0.000	0.000	0.000	0.000
136	A	128	LEU	0	-0.052	-0.018	14.890	0.361	0.361	0.000	0.000	0.000	0.000
137	A	129	GLN	0	0.028	0.014	18.299	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	130	LEU	0	-0.033	-0.020	17.361	0.027	0.027	0.000	0.000	0.000	0.000
139	A	131	PRO	0	0.009	0.002	21.238	0.513	0.513	0.000	0.000	0.000	0.000
140	A	132	ASP	-1	-0.830	-0.902	24.594	-10.751	-10.751	0.000	0.000	0.000	0.000
141	A	133	TRP	0	-0.043	-0.041	26.806	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	134	THR	0	0.003	-0.018	20.308	-0.153	-0.153	0.000	0.000	0.000	0.000
143	A	135	GLU	-1	-0.856	-0.914	21.805	-12.782	-12.782	0.000	0.000	0.000	0.000
144	A	136	CYS	0	-0.025	0.004	15.049	0.547	0.547	0.000	0.000	0.000	0.000
145	A	137	GLU	-1	-0.773	-0.860	16.215	-18.586	-18.586	0.000	0.000	0.000	0.000
146	A	138	LEU	0	0.006	0.021	18.139	-0.868	-0.868	0.000	0.000	0.000	0.000
147	A	139	SER	0	-0.044	-0.025	16.953	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	140	GLY	0	0.063	0.026	19.381	-0.213	-0.213	0.000	0.000	0.000	0.000
149	A	141	TYR	0	-0.039	-0.034	17.893	0.004	0.004	0.000	0.000	0.000	0.000
150	A	142	GLY	0	0.043	0.023	23.331	0.509	0.509	0.000	0.000	0.000	0.000
151	A	143	LYS	1	0.851	0.930	26.363	9.593	9.593	0.000	0.000	0.000	0.000
152	A	144	HIS	0	-0.022	-0.030	27.590	0.040	0.040	0.000	0.000	0.000	0.000
153	A	145	GLU	-1	-0.780	-0.874	30.744	-9.195	-9.195	0.000	0.000	0.000	0.000
154	A	146	ALA	0	0.044	0.007	33.497	0.036	0.036	0.000	0.000	0.000	0.000
155	A	147	LEU	0	-0.028	-0.020	34.837	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	148	SER	0	-0.017	0.011	33.291	0.274	0.274	0.000	0.000	0.000	0.000
157	A	149	PRO	0	0.001	-0.003	35.239	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	150	PHE	0	-0.017	-0.013	32.774	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	151	TYR	0	0.006	0.007	27.561	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	152	SER	0	0.017	0.000	25.367	0.361	0.361	0.000	0.000	0.000	0.000
161	A	153	GLU	-1	-0.931	-0.967	26.105	-10.917	-10.917	0.000	0.000	0.000	0.000
162	A	154	ARG	1	0.847	0.935	20.916	13.638	13.638	0.000	0.000	0.000	0.000
163	A	155	LEU	0	-0.012	0.027	16.519	0.299	0.299	0.000	0.000	0.000	0.000
164	A	156	LYS	1	0.848	0.924	21.096	12.710	12.710	0.000	0.000	0.000	0.000
165	A	157	GLU	-1	-0.767	-0.866	18.753	-17.371	-17.371	0.000	0.000	0.000	0.000
166	A	158	ALA	0	-0.014	-0.012	21.227	0.842	0.842	0.000	0.000	0.000	0.000
167	A	159	HIS	0	-0.012	-0.029	20.879	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	160	VAL	0	-0.042	-0.013	22.797	0.623	0.623	0.000	0.000	0.000	0.000
169	A	161	ARG	1	0.796	0.884	23.847	11.456	11.456	0.000	0.000	0.000	0.000
170	A	162	LEU	0	0.051	0.014	20.891	0.190	0.190	0.000	0.000	0.000	0.000
171	A	163	TYR	0	-0.060	-0.055	25.170	0.510	0.510	0.000	0.000	0.000	0.000
172	A	164	PRO	0	0.013	0.019	28.131	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	165	SER	0	0.039	0.013	29.262	0.082	0.082	0.000	0.000	0.000	0.000
174	A	166	SER	0	-0.019	-0.005	30.808	0.102	0.102	0.000	0.000	0.000	0.000
175	A	167	ARG	1	0.936	0.954	32.610	9.203	9.203	0.000	0.000	0.000	0.000
176	A	168	CYS	0	-0.026	0.023	25.931	0.058	0.058	0.000	0.000	0.000	0.000
177	A	169	THR	0	0.052	0.017	32.013	0.089	0.089	0.000	0.000	0.000	0.000
178	A	169	SER	0	0.040	-0.012	35.334	0.053	0.053	0.000	0.000	0.000	0.000
179	A	169	GLN	0	-0.070	-0.027	37.676	0.214	0.214	0.000	0.000	0.000	0.000
180	A	170	HIS	0	-0.046	-0.022	36.063	0.206	0.206	0.000	0.000	0.000	0.000
181	A	171	LEU	0	0.001	0.011	32.660	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	172	LEU	0	0.002	-0.010	37.220	0.036	0.036	0.000	0.000	0.000	0.000
183	A	173	ASN	0	-0.044	-0.025	40.342	0.149	0.149	0.000	0.000	0.000	0.000
184	A	174	ARG	1	0.858	0.939	36.266	8.697	8.697	0.000	0.000	0.000	0.000
185	A	175	THR	0	0.047	0.028	35.481	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	176	VAL	0	-0.005	-0.009	31.010	-0.215	-0.215	0.000	0.000	0.000	0.000
187	A	177	THR	0	-0.015	-0.039	30.209	0.151	0.151	0.000	0.000	0.000	0.000
188	A	178	ASP	-1	-0.869	-0.938	27.904	-10.993	-10.993	0.000	0.000	0.000	0.000
189	A	179	ASN	0	0.028	0.010	25.744	-0.646	-0.646	0.000	0.000	0.000	0.000
190	A	180	MET	0	-0.044	0.030	25.077	-0.463	-0.463	0.000	0.000	0.000	0.000
191	A	181	LEU	0	-0.005	-0.002	21.281	0.136	0.136	0.000	0.000	0.000	0.000
192	A	183	ALA	0	-0.007	0.001	24.426	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	184	GLY	0	0.084	0.032	26.440	0.186	0.186	0.000	0.000	0.000	0.000
194	A	185	ASP	-1	-0.728	-0.847	28.134	-10.786	-10.786	0.000	0.000	0.000	0.000
195	A	186	THR	0	0.001	0.006	29.936	0.117	0.117	0.000	0.000	0.000	0.000
196	A	186	ARG	1	0.787	0.893	30.251	10.557	10.557	0.000	0.000	0.000	0.000
197	A	186	SER	0	0.073	0.015	34.513	0.033	0.033	0.000	0.000	0.000	0.000
198	A	186	GLY	0	-0.021	0.007	37.867	0.018	0.018	0.000	0.000	0.000	0.000
199	A	186	GLY	0	-0.006	-0.003	40.172	0.199	0.199	0.000	0.000	0.000	0.000
200	A	186	PRO	0	-0.030	-0.027	41.392	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	186	GLN	0	-0.010	0.005	38.251	0.171	0.171	0.000	0.000	0.000	0.000
202	A	186	ALA	0	0.025	0.010	35.765	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	186	ASN	0	-0.071	-0.047	31.172	0.247	0.247	0.000	0.000	0.000	0.000
204	A	187	LEU	0	-0.016	0.007	31.780	-0.190	-0.190	0.000	0.000	0.000	0.000
205	A	188	HIS	0	-0.057	-0.024	25.917	-0.263	-0.263	0.000	0.000	0.000	0.000
206	A	189	ASP	-1	-0.761	-0.877	27.152	-11.055	-11.055	0.000	0.000	0.000	0.000
207	A	190	ALA	0	-0.039	-0.014	24.745	-0.252	-0.252	0.000	0.000	0.000	0.000
208	A	191	CYS	0	-0.084	-0.029	26.350	0.439	0.439	0.000	0.000	0.000	0.000
209	A	192	GLN	0	0.128	0.038	27.404	-0.566	-0.566	0.000	0.000	0.000	0.000
210	A	193	GLY	0	0.016	0.005	26.709	0.122	0.122	0.000	0.000	0.000	0.000
211	A	194	ASP	-1	-0.812	-0.907	23.234	-13.397	-13.397	0.000	0.000	0.000	0.000
212	A	195	SER	0	0.021	-0.001	22.418	-0.638	-0.638	0.000	0.000	0.000	0.000
213	A	196	GLY	0	-0.005	-0.006	20.946	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	197	GLY	0	0.009	0.012	18.214	-0.989	-0.989	0.000	0.000	0.000	0.000
215	A	198	PRO	0	-0.050	-0.025	14.831	0.365	0.365	0.000	0.000	0.000	0.000
216	A	199	LEU	0	0.008	0.004	17.235	0.501	0.501	0.000	0.000	0.000	0.000
217	A	200	VAL	0	-0.011	-0.011	12.861	-0.570	-0.570	0.000	0.000	0.000	0.000
218	A	202	LEU	0	-0.014	-0.002	12.976	-1.591	-1.591	0.000	0.000	0.000	0.000
219	A	203	ASN	0	-0.011	-0.027	12.226	2.504	2.504	0.000	0.000	0.000	0.000
220	A	204	ASP	-1	-0.842	-0.903	10.899	-22.752	-22.752	0.000	0.000	0.000	0.000
221	A	205	GLY	0	-0.036	-0.017	10.388	-1.584	-1.584	0.000	0.000	0.000	0.000
223	A	207	MET	0	-0.025	-0.008	9.554	2.439	2.439	0.000	0.000	0.000	0.000
224	A	208	THR	0	0.004	0.001	9.679	-3.316	-3.316	0.000	0.000	0.000	0.000
225	A	209	LEU	0	-0.027	-0.021	11.508	1.363	1.363	0.000	0.000	0.000	0.000
226	A	210	VAL	0	0.005	-0.001	13.564	0.317	0.317	0.000	0.000	0.000	0.000
227	A	211	GLY	0	0.027	0.020	17.082	0.795	0.795	0.000	0.000	0.000	0.000
228	A	212	ILE	0	-0.024	-0.006	18.031	-1.005	-1.005	0.000	0.000	0.000	0.000
229	A	213	ILE	0	-0.049	-0.018	20.082	0.821	0.821	0.000	0.000	0.000	0.000
230	A	214	SER	0	-0.017	-0.031	22.829	0.123	0.123	0.000	0.000	0.000	0.000
231	A	215	TRP	0	0.030	0.004	25.960	0.393	0.393	0.000	0.000	0.000	0.000
232	A	216	GLY	0	0.069	0.023	29.307	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	217	LEU	0	-0.017	0.004	31.777	0.231	0.231	0.000	0.000	0.000	0.000
234	A	219	GLY	0	-0.030	-0.014	35.406	0.083	0.083	0.000	0.000	0.000	0.000
235	A	221	GLY	0	0.015	0.006	31.760	0.198	0.198	0.000	0.000	0.000	0.000
236	A	221	GLN	0	-0.040	-0.014	32.828	0.187	0.187	0.000	0.000	0.000	0.000
237	A	222	LYS	1	0.923	0.947	35.331	7.683	7.683	0.000	0.000	0.000	0.000
238	A	223	ASP	-1	-0.915	-0.963	36.413	-8.131	-8.131	0.000	0.000	0.000	0.000
239	A	224	VAL	0	-0.032	-0.002	33.950	0.039	0.039	0.000	0.000	0.000	0.000
240	A	225	PRO	0	-0.073	-0.014	29.698	-0.157	-0.157	0.000	0.000	0.000	0.000
241	A	226	GLY	0	0.060	0.037	28.185	0.232	0.232	0.000	0.000	0.000	0.000
242	A	227	VAL	0	0.008	-0.023	27.782	-0.145	-0.145	0.000	0.000	0.000	0.000
243	A	228	TYR	0	-0.022	-0.026	22.139	-0.254	-0.254	0.000	0.000	0.000	0.000
244	A	229	THR	0	0.002	-0.012	21.852	0.338	0.338	0.000	0.000	0.000	0.000
245	A	230	LYS	1	0.849	0.928	20.962	10.939	10.939	0.000	0.000	0.000	0.000
246	A	231	VAL	0	-0.001	-0.016	14.989	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	232	THR	0	0.026	0.001	17.679	-0.412	-0.412	0.000	0.000	0.000	0.000
248	A	233	ASN	0	-0.033	-0.022	18.685	-0.309	-0.309	0.000	0.000	0.000	0.000
249	A	234	TYR	0	0.006	-0.003	19.749	0.282	0.282	0.000	0.000	0.000	0.000
250	A	235	LEU	0	-0.012	0.008	14.237	-0.604	-0.604	0.000	0.000	0.000	0.000
251	A	236	ASP	-1	-0.859	-0.922	16.969	-14.394	-14.394	0.000	0.000	0.000	0.000
252	A	237	TRP	0	0.022	0.002	19.553	-0.345	-0.345	0.000	0.000	0.000	0.000
253	A	238	ILE	0	-0.004	-0.006	14.706	-0.151	-0.151	0.000	0.000	0.000	0.000
254	A	239	ARG	1	0.819	0.897	12.960	18.845	18.845	0.000	0.000	0.000	0.000
255	A	240	ASP	-1	-0.850	-0.903	16.717	-13.390	-13.390	0.000	0.000	0.000	0.000
256	A	241	ASN	0	-0.019	-0.037	20.091	0.597	0.597	0.000	0.000	0.000	0.000
257	A	242	MET	0	-0.085	-0.019	12.594	-0.714	-0.714	0.000	0.000	0.000	0.000
258	A	243	ARG	1	0.801	0.888	17.412	14.084	14.084	0.000	0.000	0.000	0.000
259	A	244	PRO	-1	-0.928	-0.949	16.798	-14.138	-14.138	0.000	0.000	0.000	0.000

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