FMO DATABASE

FMODB ID: Y7MR2

Calculation Name: 2JER-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-{(s)-amino[(4-aminobutyl)amino]methyl}-l-cysteine

Ligand 3-letter code: AGT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JER

Chain ID: A

ChEMBL ID:

UniProt ID: Q837U5

Base Structure: X-ray

Registration Date: 2025-10-06

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	366
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6468964.211409
FMO2-HF: Nuclear repulsion	6321509.311542
FMO2-HF: Total energy	-147454.899867
FMO2-MP2: Total energy	-147876.791313

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-427.835	-423.92	23.998	-15.295	-12.617	-0.169

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.750 / q_NPA : 0.871

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	4	ARG	1	0.849	0.902	3.867	36.757	38.147	-0.013	-0.620	-0.758	0.000
140	A	141	CYS	0	-0.045	-0.023	4.129	0.767	0.859	-0.001	-0.015	-0.076	0.000
141	A	142	GLU	-1	-0.865	-0.921	1.811	-150.860	-152.919	21.599	-11.948	-7.591	-0.140
142	A	143	ILE	0	-0.028	0.002	3.842	-1.282	-1.076	0.000	0.000	-0.206	0.000
144	A	145	HIS	0	-0.145	-0.066	2.753	2.184	2.616	0.166	-0.183	-0.414	0.000
145	A	146	VAL	0	-0.014	0.002	3.349	3.149	3.663	0.076	-0.154	-0.436	-0.001
146	A	147	ASP	-1	-0.851	-0.925	2.563	-73.252	-69.861	2.163	-2.564	-2.990	-0.028
147	A	148	SER	0	-0.012	-0.012	3.354	7.867	7.816	0.008	0.189	-0.146	0.000
4	A	5	ILE	0	-0.046	-0.020	6.723	0.924	0.924	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.012	-0.006	8.751	1.192	1.192	0.000	0.000	0.000	0.000
6	A	7	GLY	0	-0.044	-0.023	12.342	0.353	0.353	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.056	-0.032	13.011	0.853	0.853	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.013	-0.008	14.221	-0.574	-0.574	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.005	0.003	12.596	0.102	0.102	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.858	0.922	14.475	13.023	13.023	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.064	-0.024	17.153	-0.184	-0.184	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.802	-0.853	12.524	-20.872	-20.872	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.011	0.001	15.153	-0.333	-0.333	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.061	-0.036	10.816	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.804	0.855	15.005	14.932	14.932	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.010	0.023	15.788	-0.924	-0.924	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.045	-0.019	16.321	0.876	0.876	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.034	0.012	19.335	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.778	-0.892	21.374	-13.494	-13.494	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.007	-0.004	22.422	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.818	-0.861	21.076	-13.180	-13.180	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.013	-0.013	20.857	-0.223	-0.223	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.005	-0.002	18.173	-0.987	-0.987	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.940	-0.972	13.757	-17.033	-17.033	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.794	0.869	11.137	23.880	23.880	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.002	0.006	16.264	-0.175	-0.175	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.019	-0.012	10.639	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.024	0.013	16.297	0.851	0.851	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.000	0.021	16.603	-0.912	-0.912	0.000	0.000	0.000	0.000
30	A	31	TRP	0	0.002	-0.024	19.329	0.710	0.710	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.028	0.036	22.519	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.852	-0.931	24.084	-12.768	-12.768	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.794	0.878	24.959	12.111	12.111	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.030	0.010	28.322	0.080	0.080	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.773	-0.832	29.885	-10.424	-10.424	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.001	0.014	27.621	0.406	0.406	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.075	-0.044	26.227	0.465	0.465	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.794	0.861	31.645	8.497	8.497	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.883	-0.951	34.371	-8.444	-8.444	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.004	0.001	32.959	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.070	0.022	30.361	-0.343	-0.343	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.755	0.879	30.503	10.208	10.208	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.023	0.007	33.005	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.036	0.029	28.772	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.005	0.003	27.591	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.955	-0.956	28.943	-9.191	-9.191	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.015	0.008	30.729	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.079	0.015	23.219	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.043	-0.033	26.148	-0.420	-0.420	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.048	-0.035	27.644	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.043	0.026	25.149	0.053	0.053	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.027	0.012	23.296	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.914	0.960	24.707	10.100	10.100	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.001	0.012	27.441	0.059	0.059	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.031	0.012	21.652	0.078	0.078	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.046	-0.038	23.516	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.099	-0.042	24.542	0.254	0.254	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.050	-0.005	25.185	0.456	0.456	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.017	-0.018	19.301	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.003	0.009	17.525	0.183	0.183	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.024	0.032	18.271	-0.649	-0.649	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.032	-0.025	14.814	-0.739	-0.739	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.017	0.003	17.153	0.253	0.253	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.008	-0.003	13.796	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.015	0.005	17.122	0.955	0.955	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.013	-0.012	18.846	-0.772	-0.772	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.025	0.003	20.414	0.970	0.970	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.023	0.005	21.611	0.319	0.319	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.059	0.028	24.345	0.557	0.557	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.011	0.023	18.685	0.447	0.447	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.006	-0.022	22.868	0.324	0.324	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.048	-0.017	25.816	0.623	0.623	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.005	0.019	22.743	0.048	0.048	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.823	0.879	21.579	13.788	13.788	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.877	0.946	24.617	10.899	10.899	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.022	-0.006	27.772	0.486	0.486	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.004	0.010	22.408	0.272	0.272	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.000	0.014	26.239	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.035	-0.029	24.513	-0.472	-0.472	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.876	-0.947	22.743	-12.235	-12.235	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.020	0.014	20.972	-0.513	-0.513	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.023	-0.003	15.547	0.147	0.147	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.016	-0.020	18.300	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.005	-0.006	12.217	-0.732	-0.732	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.927	-0.972	16.086	-16.492	-16.492	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.048	-0.028	11.154	-1.790	-1.790	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.041	-0.017	15.307	0.898	0.898	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.029	-0.015	15.805	-0.593	-0.593	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.020	-0.012	18.238	-0.243	-0.243	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.691	-0.822	20.810	-11.413	-11.413	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.042	-0.027	20.556	-0.766	-0.766	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.010	-0.009	20.930	0.054	0.054	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.015	0.005	15.214	-0.432	-0.432	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.783	0.917	16.535	13.760	13.760	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.790	-0.911	18.267	-14.051	-14.051	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.020	0.007	16.100	-0.354	-0.354	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.019	0.008	12.942	-1.544	-1.544	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.071	-0.023	9.275	0.478	0.478	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.038	0.022	11.594	1.145	1.145	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.006	-0.016	8.244	-1.015	-1.015	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.017	-0.008	11.005	1.793	1.793	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.003	-0.012	11.386	-1.868	-1.868	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.013	0.014	13.705	0.920	0.920	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.957	-0.984	15.488	-14.496	-14.496	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.053	-0.021	16.197	1.381	1.381	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.066	0.040	14.936	-0.636	-0.636	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.962	-0.989	10.225	-24.999	-24.999	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.029	-0.023	8.434	1.303	1.303	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.844	0.940	6.662	23.242	23.242	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.029	0.009	6.604	2.253	2.253	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.048	-0.016	8.183	-1.024	-1.024	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.786	-0.876	8.750	-28.552	-28.552	0.000	0.000	0.000	0.000
113	A	114	TRP	0	0.065	0.003	10.875	0.344	0.344	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.048	-0.015	14.442	-0.817	-0.817	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.028	-0.001	16.396	0.922	0.922	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.030	-0.049	18.109	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.021	0.008	21.300	0.555	0.555	0.000	0.000	0.000	0.000
118	A	119	TRP	0	-0.052	-0.047	22.423	0.346	0.346	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.116	0.067	25.081	0.430	0.430	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.023	-0.014	25.185	0.213	0.213	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.112	-0.073	25.991	0.198	0.198	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.062	-0.014	29.247	0.343	0.343	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.817	-0.924	30.100	-9.893	-9.893	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.015	0.026	27.452	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.014	0.007	27.175	0.195	0.195	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.044	-0.047	21.611	0.230	0.230	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.021	0.011	25.455	-0.465	-0.465	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.069	-0.031	22.461	0.307	0.307	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.063	0.026	19.171	0.411	0.411	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.838	-0.923	18.156	-16.785	-16.785	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.070	-0.057	15.736	-2.482	-2.482	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.690	-0.839	14.929	-16.976	-16.976	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.785	-0.855	14.645	-20.554	-20.554	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.031	-0.012	11.146	-1.899	-1.899	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.032	-0.019	10.267	-2.942	-2.942	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.047	0.032	10.043	-2.068	-2.068	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.057	0.026	5.009	2.500	2.500	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.872	0.934	5.573	17.779	17.779	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.017	0.012	7.729	-1.719	-1.719	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.784	-0.838	6.138	-25.954	-25.954	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.022	-0.043	6.079	-1.145	-1.145	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.786	0.875	9.741	21.568	21.568	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.037	-0.022	11.320	0.852	0.852	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.908	-0.948	14.665	-19.763	-19.763	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-1.004	-1.005	16.745	-14.204	-14.204	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.052	-0.038	18.376	0.816	0.816	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.033	0.020	18.528	-0.932	-0.932	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.054	-0.008	18.576	0.634	0.634	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.688	-0.802	18.662	-13.620	-13.620	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.017	0.019	18.198	0.420	0.420	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.013	0.005	18.945	0.321	0.321	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.068	-0.044	21.963	0.645	0.645	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.014	-0.017	18.114	0.548	0.548	0.000	0.000	0.000	0.000
161	A	162	HIS	0	0.023	0.003	23.391	-0.548	-0.548	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.028	0.007	20.425	0.309	0.309	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.807	-0.884	23.784	-11.041	-11.041	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.021	0.020	21.807	0.144	0.144	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.065	-0.041	22.817	0.265	0.265	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.129	0.066	24.266	0.425	0.425	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.043	-0.047	25.498	0.307	0.307	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.017	0.013	23.292	-0.352	-0.352	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.034	-0.009	25.743	0.471	0.471	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.030	-0.019	26.340	-0.354	-0.354	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.002	-0.020	28.287	0.263	0.263	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.859	-0.925	29.956	-8.892	-8.892	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.061	0.016	32.082	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.033	0.020	26.984	-0.268	-0.268	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.014	-0.006	24.623	-0.169	-0.169	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.063	-0.034	27.505	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.003	0.010	28.955	0.247	0.247	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.955	-0.989	29.463	-9.354	-9.354	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.052	0.030	28.552	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.717	0.834	23.916	11.251	11.251	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.004	-0.012	23.047	-0.684	-0.684	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.061	0.039	26.350	0.238	0.238	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.031	-0.021	24.513	0.511	0.511	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.088	-0.035	23.853	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.020	-0.028	28.597	0.127	0.127	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.924	0.964	29.261	8.733	8.733	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.833	-0.905	29.218	-9.608	-9.608	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.046	-0.020	27.000	-0.319	-0.319	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.015	0.010	24.796	-0.624	-0.624	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.842	-0.917	24.526	-10.361	-10.361	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.053	-0.031	23.178	0.131	0.131	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.923	0.975	19.622	14.308	14.308	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.030	0.010	20.025	-0.762	-0.762	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.058	-0.037	20.782	-0.315	-0.315	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.850	-0.920	18.854	-13.960	-13.960	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.033	-0.032	13.957	-0.593	-0.593	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.014	0.008	15.846	-0.892	-0.892	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.078	-0.029	17.996	0.556	0.556	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.037	-0.005	19.733	0.345	0.345	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.859	-0.929	23.338	-11.946	-11.946	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.791	0.891	26.842	9.336	9.336	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.060	0.034	26.262	-0.273	-0.273	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.084	-0.044	28.706	0.434	0.434	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.003	-0.027	28.550	-0.183	-0.183	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.015	-0.011	32.413	0.400	0.400	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.044	0.017	33.755	-0.169	-0.169	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.881	-0.938	34.519	-8.401	-8.401	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.012	-0.013	33.047	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.041	-0.042	33.867	0.200	0.200	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.764	-0.849	30.630	-9.858	-9.858	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.017	-0.012	32.664	-0.286	-0.286	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.918	-0.959	33.555	-8.507	-8.507	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.835	-0.868	29.656	-10.153	-10.153	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.039	-0.074	26.750	-0.377	-0.377	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.025	0.022	28.129	-0.623	-0.623	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.031	0.002	30.960	0.047	0.047	0.000	0.000	0.000	0.000
217	A	218	HIS	1	0.820	0.908	23.251	12.076	12.076	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.005	0.007	26.322	0.348	0.348	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.788	-0.876	25.009	-11.748	-11.748	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.805	-0.897	27.554	-10.168	-10.168	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.034	-0.006	30.833	0.418	0.418	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.016	-0.018	30.939	0.334	0.334	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.026	0.011	27.708	-0.361	-0.361	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.002	-0.007	26.583	0.447	0.447	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.014	-0.010	27.854	-0.333	-0.333	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.028	0.010	29.013	-0.132	-0.132	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.041	-0.021	27.282	0.088	0.088	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.002	0.015	29.666	0.274	0.274	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.858	-0.901	31.991	-8.072	-8.072	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.033	0.007	31.134	-0.338	-0.338	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.013	0.017	32.526	0.341	0.341	0.000	0.000	0.000	0.000
232	A	233	CYS	0	-0.041	-0.033	33.367	-0.259	-0.259	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.017	0.028	34.793	0.229	0.229	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.048	-0.076	37.372	0.114	0.114	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.021	0.004	41.184	0.070	0.070	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.839	-0.900	44.216	-6.445	-6.445	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.868	-0.920	47.159	-6.335	-6.335	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.020	-0.023	46.969	-0.152	-0.152	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.087	-0.047	48.556	0.056	0.056	0.000	0.000	0.000	0.000
240	A	241	SER	0	0.009	0.019	43.174	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.013	0.007	40.943	0.033	0.033	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.014	-0.005	37.658	-0.129	-0.129	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.040	-0.012	40.368	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.906	-0.957	42.641	-7.008	-7.008	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.045	0.029	37.183	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.010	0.002	38.476	-0.131	-0.131	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.064	-0.030	39.621	0.016	0.016	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.822	-0.908	39.452	-7.772	-7.772	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.034	0.021	36.164	-0.079	-0.079	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.036	-0.006	37.806	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.066	-0.044	39.915	0.069	0.069	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.742	0.866	36.547	8.310	8.310	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.031	0.003	33.603	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.038	-0.014	37.540	0.041	0.041	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.868	0.938	40.099	7.125	7.125	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.024	0.021	34.468	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.012	0.010	36.371	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.719	-0.834	31.047	-9.524	-9.524	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.016	-0.015	28.858	0.254	0.254	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.825	0.914	28.131	10.391	10.391	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.024	-0.004	32.691	0.247	0.247	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.792	0.871	29.508	9.905	9.905	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.003	-0.012	35.824	-0.223	-0.223	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.011	0.020	32.500	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.815	0.900	36.399	8.224	8.224	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.012	0.005	36.529	-0.218	-0.218	0.000	0.000	0.000	0.000
267	A	268	HIS	0	-0.062	-0.040	36.432	0.361	0.361	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.854	0.942	37.730	6.829	6.829	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.008	0.009	34.637	0.035	0.035	0.000	0.000	0.000	0.000
270	A	271	CYS	0	-0.075	-0.031	38.485	0.039	0.039	0.000	0.000	0.000	0.000
271	A	272	CYS	0	0.033	0.023	38.771	-0.272	-0.272	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.000	0.001	38.722	0.183	0.183	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.040	-0.014	41.744	0.069	0.069	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.894	0.938	44.523	6.680	6.680	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.033	0.016	42.114	-0.243	-0.243	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.007	0.002	37.798	0.112	0.112	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.009	-0.004	40.132	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.019	0.007	36.182	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.892	0.964	40.261	7.742	7.742	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.062	0.020	42.181	-0.146	-0.146	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.095	-0.042	44.120	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.007	-0.008	38.574	0.044	0.044	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.827	0.905	39.185	7.521	7.521	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.065	0.031	34.394	-0.161	-0.161	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.945	-0.967	34.591	-8.755	-8.755	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.012	-0.008	35.500	-0.152	-0.152	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.032	-0.025	31.909	0.075	0.075	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.902	-0.953	34.473	-8.537	-8.537	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.017	-0.012	32.319	-0.234	-0.234	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.098	-0.061	30.240	-0.512	-0.512	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.010	0.008	31.115	0.430	0.430	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.026	-0.009	32.978	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.765	0.843	30.646	9.618	9.618	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.953	-0.978	37.304	-7.521	-7.521	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.918	-0.976	41.090	-6.927	-6.927	0.000	0.000	0.000	0.000
296	A	297	GLY	0	-0.021	-0.009	43.646	0.107	0.107	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.821	-0.895	38.577	-8.023	-8.023	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.053	-0.042	39.314	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.014	0.009	35.478	-0.117	-0.117	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.071	0.042	32.133	0.238	0.238	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.047	-0.019	33.344	-0.247	-0.247	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.005	-0.022	32.505	0.292	0.292	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.056	-0.068	33.292	-0.152	-0.152	0.000	0.000	0.000	0.000
304	A	305	MET	0	-0.003	0.018	30.469	-0.154	-0.154	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.042	0.041	26.929	-0.550	-0.550	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.011	-0.023	28.221	-0.104	-0.104	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.022	0.003	21.542	-0.297	-0.297	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.014	0.000	25.044	0.431	0.431	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.004	-0.007	21.457	-0.626	-0.626	0.000	0.000	0.000	0.000
310	A	311	ASN	0	0.017	0.000	20.988	0.380	0.380	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.878	-0.928	24.625	-10.475	-10.475	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.005	0.002	27.221	0.479	0.479	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.024	-0.018	27.702	-0.296	-0.296	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.038	-0.011	26.239	0.364	0.364	0.000	0.000	0.000	0.000
315	A	316	VAL	0	0.023	-0.001	28.840	-0.227	-0.227	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.032	0.020	30.781	0.144	0.144	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.080	-0.044	33.040	0.451	0.451	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.019	-0.048	33.317	-0.176	-0.176	0.000	0.000	0.000	0.000
319	A	320	GLY	0	-0.047	-0.016	38.293	0.082	0.082	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.810	-0.897	41.538	-7.000	-7.000	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.968	-0.989	43.239	-6.504	-6.504	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.032	-0.034	42.252	0.130	0.130	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.725	-0.818	39.363	-8.151	-8.151	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.827	0.879	39.723	6.699	6.699	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.008	0.014	41.665	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.054	0.018	37.123	-0.063	-0.063	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.020	-0.004	35.986	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.844	-0.901	38.183	-7.049	-7.049	0.000	0.000	0.000	0.000
329	A	330	GLN	0	0.062	0.030	39.164	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.074	0.031	32.772	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	332	GLN	0	-0.056	-0.032	35.311	-0.104	-0.104	0.000	0.000	0.000	0.000
332	A	333	THR	0	-0.110	-0.076	37.347	0.079	0.079	0.000	0.000	0.000	0.000
333	A	334	MET	0	-0.053	-0.006	34.245	-0.070	-0.070	0.000	0.000	0.000	0.000
334	A	335	PHE	0	-0.013	-0.008	29.415	-0.213	-0.213	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.004	0.006	34.197	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.960	-0.975	33.978	-8.407	-8.407	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.853	0.918	27.848	10.400	10.400	0.000	0.000	0.000	0.000
338	A	339	LYS	1	0.923	0.978	32.053	9.545	9.545	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.008	0.010	31.863	-0.340	-0.340	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.059	-0.038	31.008	0.229	0.229	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.038	0.030	32.112	-0.228	-0.228	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.053	-0.033	29.997	0.014	0.014	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.018	-0.007	33.173	0.036	0.036	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.017	-0.038	30.276	-0.078	-0.078	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.048	0.026	33.000	-0.147	-0.147	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.793	-0.884	33.404	-8.635	-8.635	0.000	0.000	0.000	0.000
347	A	348	VAL	0	-0.038	-0.016	27.976	-0.175	-0.175	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.009	0.006	30.515	-0.127	-0.127	0.000	0.000	0.000	0.000
349	A	350	TYR	0	-0.041	-0.042	32.667	0.208	0.208	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.044	0.023	30.144	0.103	0.103	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.075	0.047	29.482	-0.278	-0.278	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.048	0.024	27.983	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.003	-0.015	27.721	0.273	0.273	0.000	0.000	0.000	0.000
354	A	355	ILE	0	0.037	0.015	25.916	-0.484	-0.484	0.000	0.000	0.000	0.000
355	A	356	HIS	1	0.756	0.876	23.013	12.166	12.166	0.000	0.000	0.000	0.000
356	A	357	CYS	0	0.052	0.031	22.493	-0.828	-0.828	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.022	-0.005	21.876	-0.567	-0.567	0.000	0.000	0.000	0.000
358	A	359	THR	0	-0.074	-0.058	19.957	-0.452	-0.452	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.024	-0.010	14.359	0.490	0.490	0.000	0.000	0.000	0.000
360	A	361	GLN	0	0.017	0.023	16.419	-0.586	-0.586	0.000	0.000	0.000	0.000
361	A	362	GLU	0	-0.023	-0.043	10.159	-0.780	-0.780	0.000	0.000	0.000	0.000
362	A	363	PRO	0	0.010	0.004	13.465	0.818	0.818	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.907	0.955	14.417	13.441	13.441	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.907	0.957	8.320	26.275	26.275	0.000	0.000	0.000	0.000
365	A	366	VAL	0	-0.026	-0.023	15.109	0.971	0.971	0.000	0.000	0.000	0.000
366	A	367	GLY	-1	-0.887	-0.920	17.398	-16.584	-16.584	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)