FMO DATABASE

FMODB ID: MRLVZ

Calculation Name: 1A99-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,4-diaminobutane

Ligand 3-letter code: PUT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A99

Chain ID: A

ChEMBL ID:

UniProt ID: P31133

Base Structure: X-ray

Registration Date: 2025-09-02

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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5461284.041367
FMO2-HF: Nuclear repulsion	5329593.947234
FMO2-HF: Total energy	-131690.094134
FMO2-MP2: Total energy	-132079.664196

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:29:GLN)

Summations of interaction energy for fragment #1(A:29:GLN)

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.
-121.298	-115.577	2.041	-2.822	-4.941	-0.013

Interaction energy analysis for fragmet #1(A:29:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.916

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	31	THR	0	-0.002	0.000	2.683	-9.124	-5.420	0.678	-1.924	-2.458	-0.016
4	A	32	LEU	0	0.001	0.005	4.566	3.341	3.415	-0.001	-0.012	-0.061	0.000
27	A	55	ILE	0	-0.103	-0.037	3.732	-4.031	-3.481	0.019	-0.159	-0.411	0.000
28	A	56	LYS	1	0.846	0.921	2.632	32.230	33.525	1.344	-0.697	-1.942	0.003
29	A	57	VAL	0	0.006	-0.013	4.684	-0.075	0.023	0.001	-0.030	-0.069	0.000
5	A	33	HIS	0	0.002	0.015	8.238	-1.912	-1.912	0.000	0.000	0.000	0.000
6	A	34	ILE	0	0.009	0.004	10.911	1.131	1.131	0.000	0.000	0.000	0.000
7	A	35	TYR	0	0.019	0.024	14.188	0.307	0.307	0.000	0.000	0.000	0.000
8	A	36	ASN	0	0.032	-0.013	17.501	0.847	0.847	0.000	0.000	0.000	0.000
9	A	37	TRP	0	0.043	0.022	20.044	0.073	0.073	0.000	0.000	0.000	0.000
10	A	38	SER	0	-0.020	-0.023	22.089	-0.454	-0.454	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.830	-0.901	23.351	-11.056	-11.056	0.000	0.000	0.000	0.000
12	A	40	TYR	0	-0.018	-0.038	22.921	0.333	0.333	0.000	0.000	0.000	0.000
13	A	41	ILE	0	-0.005	0.001	16.999	-0.422	-0.422	0.000	0.000	0.000	0.000
14	A	42	ALA	0	0.058	0.038	20.563	0.385	0.385	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.020	-0.021	18.768	-0.695	-0.695	0.000	0.000	0.000	0.000
16	A	44	ASP	-1	-0.823	-0.882	16.207	-14.618	-14.618	0.000	0.000	0.000	0.000
17	A	45	THR	0	0.018	0.014	15.189	-0.627	-0.627	0.000	0.000	0.000	0.000
18	A	46	VAL	0	0.036	0.014	10.969	-0.658	-0.658	0.000	0.000	0.000	0.000
19	A	47	ALA	0	0.046	0.019	10.674	-1.217	-1.217	0.000	0.000	0.000	0.000
20	A	48	ASN	0	-0.056	-0.037	11.036	-0.994	-0.994	0.000	0.000	0.000	0.000
21	A	49	PHE	0	0.059	0.042	9.641	-0.435	-0.435	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.849	-0.918	6.648	-30.930	-30.930	0.000	0.000	0.000	0.000
23	A	51	LYS	1	0.882	0.940	7.236	16.596	16.596	0.000	0.000	0.000	0.000
24	A	52	GLU	-1	-0.827	-0.899	9.579	-16.559	-16.559	0.000	0.000	0.000	0.000
25	A	53	THR	0	-0.017	-0.012	8.800	-0.715	-0.715	0.000	0.000	0.000	0.000
26	A	54	GLY	0	-0.013	-0.003	5.412	-1.416	-1.416	0.000	0.000	0.000	0.000
30	A	58	VAL	0	-0.057	-0.014	7.493	-0.474	-0.474	0.000	0.000	0.000	0.000
31	A	59	TYR	0	0.032	0.016	9.911	0.642	0.642	0.000	0.000	0.000	0.000
32	A	60	ASP	-1	-0.871	-0.925	13.553	-18.719	-18.719	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.034	-0.037	16.347	0.323	0.323	0.000	0.000	0.000	0.000
34	A	62	PHE	0	-0.097	-0.038	20.088	0.136	0.136	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.798	-0.883	23.544	-10.628	-10.628	0.000	0.000	0.000	0.000
36	A	64	SER	0	0.002	-0.024	26.907	0.387	0.387	0.000	0.000	0.000	0.000
37	A	65	ASN	0	0.089	0.026	27.103	-0.695	-0.695	0.000	0.000	0.000	0.000
38	A	66	GLU	-1	-0.840	-0.906	28.161	-9.743	-9.743	0.000	0.000	0.000	0.000
39	A	67	VAL	0	-0.021	-0.016	24.855	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	68	LEU	0	-0.024	0.005	22.032	-0.456	-0.456	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.758	-0.882	24.564	-10.275	-10.275	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.007	-0.008	27.067	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	71	LYS	1	0.856	0.927	21.210	13.037	13.037	0.000	0.000	0.000	0.000
44	A	72	LEU	0	-0.020	-0.008	21.257	-0.308	-0.308	0.000	0.000	0.000	0.000
45	A	73	MET	0	-0.046	-0.024	24.169	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	74	ALA	0	-0.042	-0.007	24.963	0.250	0.250	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.010	0.018	22.875	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	76	SER	0	-0.019	-0.021	19.320	-0.195	-0.195	0.000	0.000	0.000	0.000
49	A	77	THR	0	-0.030	-0.009	18.340	-0.699	-0.699	0.000	0.000	0.000	0.000
50	A	78	GLY	0	0.033	0.024	14.385	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	79	PHE	0	-0.013	-0.003	12.885	-1.748	-1.748	0.000	0.000	0.000	0.000
52	A	80	ASP	-1	-0.787	-0.887	10.536	-26.193	-26.193	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.028	-0.015	13.801	0.831	0.831	0.000	0.000	0.000	0.000
54	A	82	VAL	0	0.006	0.003	16.207	-0.345	-0.345	0.000	0.000	0.000	0.000
55	A	83	VAL	0	-0.013	0.004	19.223	0.221	0.221	0.000	0.000	0.000	0.000
56	A	84	PRO	0	0.026	0.028	22.205	0.364	0.364	0.000	0.000	0.000	0.000
57	A	85	SER	0	0.057	0.000	25.663	0.066	0.066	0.000	0.000	0.000	0.000
58	A	86	ALA	0	-0.043	-0.031	29.051	0.057	0.057	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.015	0.010	30.873	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	88	PHE	0	0.021	0.000	29.538	0.127	0.127	0.000	0.000	0.000	0.000
61	A	89	LEU	0	-0.011	0.012	25.963	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	90	GLU	-1	-0.828	-0.907	28.864	-8.695	-8.695	0.000	0.000	0.000	0.000
63	A	91	ARG	1	0.739	0.839	32.111	9.084	9.084	0.000	0.000	0.000	0.000
64	A	92	GLN	0	-0.005	-0.030	26.352	-0.355	-0.355	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.037	-0.019	28.393	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	94	THR	0	-0.054	-0.023	29.403	0.146	0.146	0.000	0.000	0.000	0.000
67	A	95	ALA	0	-0.048	-0.020	29.812	0.171	0.171	0.000	0.000	0.000	0.000
68	A	96	GLY	0	-0.018	-0.002	28.599	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	97	VAL	0	-0.022	-0.001	23.711	-0.430	-0.430	0.000	0.000	0.000	0.000
70	A	98	PHE	0	-0.007	-0.010	21.851	-0.698	-0.698	0.000	0.000	0.000	0.000
71	A	99	GLN	0	-0.004	-0.009	18.323	0.432	0.432	0.000	0.000	0.000	0.000
72	A	100	PRO	0	-0.016	-0.015	23.044	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.042	-0.018	20.829	-0.680	-0.680	0.000	0.000	0.000	0.000
74	A	102	ASP	-1	-0.822	-0.901	21.738	-12.983	-12.983	0.000	0.000	0.000	0.000
75	A	103	LYS	1	0.866	0.917	22.938	10.390	10.390	0.000	0.000	0.000	0.000
76	A	104	SER	0	-0.111	-0.062	24.139	0.126	0.126	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.864	0.941	15.694	18.294	18.294	0.000	0.000	0.000	0.000
78	A	106	LEU	0	0.004	0.019	20.023	-0.629	-0.629	0.000	0.000	0.000	0.000
79	A	107	PRO	0	0.011	0.005	21.582	0.695	0.695	0.000	0.000	0.000	0.000
80	A	108	GLU	-1	-0.799	-0.914	22.494	-12.006	-12.006	0.000	0.000	0.000	0.000
81	A	109	TRP	0	0.012	0.008	24.252	0.201	0.201	0.000	0.000	0.000	0.000
82	A	110	LYS	1	0.825	0.896	26.880	11.146	11.146	0.000	0.000	0.000	0.000
83	A	111	ASN	0	-0.044	-0.014	25.758	0.692	0.692	0.000	0.000	0.000	0.000
84	A	112	LEU	0	0.006	0.004	26.175	0.164	0.164	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.766	-0.872	29.917	-8.301	-8.301	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.033	0.009	33.444	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.969	-0.979	35.486	-7.708	-7.708	0.000	0.000	0.000	0.000
88	A	116	LEU	0	0.047	0.028	32.320	0.060	0.060	0.000	0.000	0.000	0.000
89	A	117	LEU	0	0.021	0.011	29.634	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	118	LYS	1	0.872	0.929	33.333	7.985	7.985	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.046	-0.013	35.585	0.099	0.099	0.000	0.000	0.000	0.000
92	A	120	VAL	0	0.072	0.026	29.707	0.022	0.022	0.000	0.000	0.000	0.000
93	A	121	ALA	0	-0.023	-0.009	33.168	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.823	0.923	34.857	8.220	8.220	0.000	0.000	0.000	0.000
95	A	123	HIS	0	-0.081	-0.041	32.910	0.212	0.212	0.000	0.000	0.000	0.000
96	A	124	ASP	-1	-0.747	-0.868	28.771	-10.883	-10.883	0.000	0.000	0.000	0.000
97	A	125	PRO	0	0.049	0.034	32.048	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.886	-0.935	33.397	-9.024	-9.024	0.000	0.000	0.000	0.000
99	A	127	ASN	0	-0.105	-0.059	29.560	-0.124	-0.124	0.000	0.000	0.000	0.000
100	A	128	LYS	1	0.856	0.912	28.572	9.205	9.205	0.000	0.000	0.000	0.000
101	A	129	PHE	0	0.002	-0.013	25.417	-0.395	-0.395	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.003	-0.001	24.155	-0.570	-0.570	0.000	0.000	0.000	0.000
103	A	131	MET	0	-0.015	0.001	20.888	0.335	0.335	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.051	-0.031	24.616	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	133	TYR	0	-0.041	-0.022	21.955	-0.325	-0.325	0.000	0.000	0.000	0.000
106	A	134	MET	0	-0.003	0.016	24.745	0.287	0.287	0.000	0.000	0.000	0.000
107	A	135	TRP	0	-0.045	-0.022	27.983	0.210	0.210	0.000	0.000	0.000	0.000
108	A	136	ALA	0	0.031	0.024	31.574	0.031	0.031	0.000	0.000	0.000	0.000
109	A	137	THR	0	0.008	-0.007	34.238	0.057	0.057	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.011	-0.023	36.241	-0.159	-0.159	0.000	0.000	0.000	0.000
111	A	139	GLY	0	-0.036	-0.024	38.010	0.219	0.219	0.000	0.000	0.000	0.000
112	A	140	ILE	0	-0.006	0.000	40.623	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.025	0.011	39.511	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	142	TYR	0	-0.025	-0.028	40.528	0.148	0.148	0.000	0.000	0.000	0.000
115	A	143	ASN	0	0.052	0.033	42.688	0.086	0.086	0.000	0.000	0.000	0.000
116	A	144	VAL	0	0.017	-0.004	43.959	0.154	0.154	0.000	0.000	0.000	0.000
117	A	145	ASP	-1	-0.835	-0.922	46.660	-6.215	-6.215	0.000	0.000	0.000	0.000
118	A	146	LYS	1	0.888	0.942	44.473	6.773	6.773	0.000	0.000	0.000	0.000
119	A	147	VAL	0	0.024	0.008	47.077	0.116	0.116	0.000	0.000	0.000	0.000
120	A	148	LYS	1	0.859	0.951	49.708	6.181	6.181	0.000	0.000	0.000	0.000
121	A	149	ALA	0	-0.014	-0.009	52.026	0.122	0.122	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.048	-0.018	51.353	0.093	0.093	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.069	-0.045	51.688	0.085	0.085	0.000	0.000	0.000	0.000
124	A	152	GLY	0	0.034	0.033	54.928	0.075	0.075	0.000	0.000	0.000	0.000
125	A	153	GLU	-1	-0.900	-0.978	54.949	-5.655	-5.655	0.000	0.000	0.000	0.000
126	A	154	ASN	0	-0.068	-0.034	55.231	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	155	ALA	0	0.030	0.033	52.594	0.010	0.010	0.000	0.000	0.000	0.000
128	A	156	PRO	0	0.011	0.015	52.721	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	157	VAL	0	0.009	-0.018	47.475	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.888	-0.927	48.079	-6.092	-6.092	0.000	0.000	0.000	0.000
131	A	159	SER	0	-0.042	-0.046	49.834	0.002	0.002	0.000	0.000	0.000	0.000
132	A	160	TRP	0	0.043	-0.003	42.226	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	161	ASP	-1	-0.814	-0.865	48.976	-5.775	-5.775	0.000	0.000	0.000	0.000
134	A	162	LEU	0	-0.041	-0.003	46.921	0.075	0.075	0.000	0.000	0.000	0.000
135	A	163	ILE	0	-0.016	-0.020	43.980	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	LEU	0	0.004	-0.006	45.935	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.867	0.941	49.653	5.722	5.722	0.000	0.000	0.000	0.000
138	A	166	PRO	0	0.012	-0.005	53.057	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	167	GLU	-1	-0.839	-0.915	54.059	-5.520	-5.520	0.000	0.000	0.000	0.000
140	A	168	ASN	0	-0.071	-0.052	52.984	0.143	0.143	0.000	0.000	0.000	0.000
141	A	169	LEU	0	0.014	0.012	47.364	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	170	GLU	-1	-0.958	-0.987	51.014	-5.584	-5.584	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.865	0.943	53.397	5.433	5.433	0.000	0.000	0.000	0.000
144	A	172	LEU	0	0.048	0.020	48.412	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	173	LYS	1	0.919	0.980	48.453	5.839	5.839	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.080	-0.045	48.241	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	175	CYS	0	-0.075	-0.030	42.093	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.025	0.016	44.263	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	177	VAL	0	0.010	0.003	44.079	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	178	SER	0	-0.010	-0.004	38.387	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	179	PHE	0	0.032	-0.007	39.782	0.151	0.151	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.078	0.057	33.824	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	181	ASP	-1	-0.844	-0.920	33.710	-8.432	-8.432	0.000	0.000	0.000	0.000
154	A	182	ALA	0	0.061	0.042	34.237	-0.195	-0.195	0.000	0.000	0.000	0.000
155	A	183	PRO	0	-0.027	-0.010	35.010	0.268	0.268	0.000	0.000	0.000	0.000
156	A	184	GLU	-1	-0.812	-0.907	35.535	-8.344	-8.344	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.791	-0.867	33.987	-8.647	-8.647	0.000	0.000	0.000	0.000
158	A	186	VAL	0	0.001	0.008	38.506	0.242	0.242	0.000	0.000	0.000	0.000
159	A	187	PHE	0	0.015	-0.010	41.042	0.228	0.228	0.000	0.000	0.000	0.000
160	A	188	ALA	0	0.020	0.027	41.221	0.188	0.188	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.055	-0.034	41.462	0.179	0.179	0.000	0.000	0.000	0.000
162	A	190	VAL	0	0.009	0.006	44.240	0.183	0.183	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.042	-0.021	45.435	0.187	0.187	0.000	0.000	0.000	0.000
164	A	192	ASN	0	-0.028	-0.008	46.367	0.134	0.134	0.000	0.000	0.000	0.000
165	A	193	TYR	0	-0.079	-0.067	48.382	0.146	0.146	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.048	-0.020	50.318	0.154	0.154	0.000	0.000	0.000	0.000
167	A	195	GLY	0	-0.023	-0.001	52.179	0.114	0.114	0.000	0.000	0.000	0.000
168	A	196	LYS	1	0.783	0.884	50.512	5.931	5.931	0.000	0.000	0.000	0.000
169	A	197	ASP	-1	-0.813	-0.911	46.975	-6.730	-6.730	0.000	0.000	0.000	0.000
170	A	198	PRO	0	0.005	-0.003	44.159	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	199	ASN	0	-0.027	-0.025	41.836	-0.347	-0.347	0.000	0.000	0.000	0.000
172	A	200	SER	0	-0.002	-0.003	44.616	0.019	0.019	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.041	0.022	46.213	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	202	LYS	1	0.932	0.971	48.066	5.840	5.840	0.000	0.000	0.000	0.000
175	A	203	ALA	0	0.037	-0.002	48.640	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	204	ASP	-1	-0.883	-0.936	49.690	-5.917	-5.917	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.806	-0.881	50.286	-5.966	-5.966	0.000	0.000	0.000	0.000
178	A	206	TYR	0	-0.043	-0.031	43.707	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	207	THR	0	-0.053	-0.034	48.294	0.005	0.005	0.000	0.000	0.000	0.000
180	A	208	GLY	0	0.040	0.041	50.271	0.056	0.056	0.000	0.000	0.000	0.000
181	A	209	PRO	0	-0.002	-0.003	52.278	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	210	ALA	0	0.029	0.013	47.802	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	211	THR	0	-0.019	-0.037	48.605	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.924	-0.966	49.619	-5.784	-5.784	0.000	0.000	0.000	0.000
185	A	213	LEU	0	-0.063	-0.032	50.376	0.058	0.058	0.000	0.000	0.000	0.000
186	A	214	LEU	0	0.047	0.020	44.950	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	215	LEU	0	-0.010	-0.011	48.552	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.922	0.964	50.514	5.609	5.609	0.000	0.000	0.000	0.000
189	A	217	LEU	0	-0.022	0.005	48.128	0.043	0.043	0.000	0.000	0.000	0.000
190	A	218	ARG	1	0.899	0.955	43.762	6.878	6.878	0.000	0.000	0.000	0.000
191	A	219	PRO	0	-0.032	-0.010	47.694	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	220	ASN	0	-0.023	-0.033	49.327	0.109	0.109	0.000	0.000	0.000	0.000
193	A	221	ILE	0	-0.026	0.012	42.936	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.864	0.945	42.126	7.010	7.010	0.000	0.000	0.000	0.000
195	A	223	TYR	0	-0.076	-0.087	36.573	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	224	PHE	0	0.013	0.000	38.250	0.063	0.063	0.000	0.000	0.000	0.000
197	A	225	HIS	0	0.009	-0.003	30.331	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	226	SER	0	0.022	0.020	30.948	0.294	0.294	0.000	0.000	0.000	0.000
199	A	227	SER	0	0.028	-0.013	28.494	-0.183	-0.183	0.000	0.000	0.000	0.000
200	A	228	GLN	0	-0.031	-0.014	30.540	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.011	-0.031	32.176	0.289	0.289	0.000	0.000	0.000	0.000
202	A	230	ILE	0	0.000	0.018	29.493	0.259	0.259	0.000	0.000	0.000	0.000
203	A	231	ASN	0	0.006	-0.003	29.165	0.069	0.069	0.000	0.000	0.000	0.000
204	A	232	ASP	-1	-0.770	-0.847	33.363	-8.086	-8.086	0.000	0.000	0.000	0.000
205	A	233	LEU	0	-0.042	-0.025	36.765	0.246	0.246	0.000	0.000	0.000	0.000
206	A	234	ALA	0	-0.009	0.004	34.606	0.176	0.176	0.000	0.000	0.000	0.000
207	A	235	ASN	0	-0.065	-0.047	34.175	0.127	0.127	0.000	0.000	0.000	0.000
208	A	236	GLY	0	-0.030	0.000	38.194	0.186	0.186	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.884	-0.935	38.585	-7.439	-7.439	0.000	0.000	0.000	0.000
210	A	238	ILE	0	-0.094	-0.040	38.418	0.152	0.152	0.000	0.000	0.000	0.000
211	A	240	VAL	0	0.005	-0.005	43.341	0.032	0.032	0.000	0.000	0.000	0.000
212	A	241	ALA	0	0.036	0.018	38.878	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	242	ILE	0	-0.044	-0.011	39.253	0.069	0.069	0.000	0.000	0.000	0.000
214	A	243	GLY	0	0.025	0.000	36.412	-0.142	-0.142	0.000	0.000	0.000	0.000
215	A	244	TRP	0	-0.017	-0.022	30.397	0.132	0.132	0.000	0.000	0.000	0.000
216	A	245	ALA	0	0.007	-0.001	34.804	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	246	GLY	0	0.068	0.017	31.818	0.109	0.109	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.764	-0.833	30.343	-9.924	-9.924	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.018	0.005	32.129	0.089	0.089	0.000	0.000	0.000	0.000
220	A	249	TRP	0	-0.030	-0.017	34.008	0.213	0.213	0.000	0.000	0.000	0.000
221	A	250	GLN	0	0.005	0.005	27.124	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	251	ALA	0	-0.026	-0.004	31.932	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	252	SER	0	-0.037	-0.029	34.372	0.095	0.095	0.000	0.000	0.000	0.000
224	A	253	ASN	0	-0.017	-0.016	31.368	0.298	0.298	0.000	0.000	0.000	0.000
225	A	254	ARG	1	0.809	0.875	27.640	10.190	10.190	0.000	0.000	0.000	0.000
226	A	255	ALA	0	0.028	0.024	33.009	0.031	0.031	0.000	0.000	0.000	0.000
227	A	256	LYS	1	0.871	0.941	35.621	8.335	8.335	0.000	0.000	0.000	0.000
228	A	257	GLU	-1	-0.972	-0.980	31.227	-8.916	-8.916	0.000	0.000	0.000	0.000
229	A	258	ALA	0	-0.026	-0.018	34.500	0.113	0.113	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.836	0.912	35.827	7.965	7.965	0.000	0.000	0.000	0.000
231	A	260	ASN	0	0.011	0.003	37.917	0.274	0.274	0.000	0.000	0.000	0.000
232	A	261	GLY	0	-0.006	0.002	40.590	0.120	0.120	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.074	-0.021	39.904	0.181	0.181	0.000	0.000	0.000	0.000
234	A	263	ASN	0	0.008	0.011	40.814	-0.274	-0.274	0.000	0.000	0.000	0.000
235	A	264	VAL	0	-0.011	0.000	38.265	0.110	0.110	0.000	0.000	0.000	0.000
236	A	265	SER	0	-0.001	0.007	40.549	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	266	PHE	0	0.051	0.021	38.838	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.074	-0.043	41.093	0.150	0.150	0.000	0.000	0.000	0.000
239	A	268	ILE	0	0.027	0.020	40.190	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	269	PRO	0	-0.017	-0.002	43.573	0.131	0.131	0.000	0.000	0.000	0.000
241	A	270	LYS	1	0.877	0.926	46.845	5.818	5.818	0.000	0.000	0.000	0.000
242	A	271	GLU	-1	-0.749	-0.858	49.685	-6.099	-6.099	0.000	0.000	0.000	0.000
243	A	272	GLY	0	0.026	0.032	46.513	0.020	0.020	0.000	0.000	0.000	0.000
244	A	273	ALA	0	-0.018	-0.005	41.807	0.010	0.010	0.000	0.000	0.000	0.000
245	A	274	MET	0	-0.015	0.015	35.606	0.078	0.078	0.000	0.000	0.000	0.000
246	A	275	ALA	0	0.008	0.000	37.313	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	276	PHE	0	-0.026	-0.015	30.250	0.128	0.128	0.000	0.000	0.000	0.000
248	A	277	PHE	0	0.036	-0.007	31.142	0.047	0.047	0.000	0.000	0.000	0.000
249	A	278	ASP	-1	-0.739	-0.803	26.034	-10.649	-10.649	0.000	0.000	0.000	0.000
250	A	279	VAL	0	-0.044	-0.039	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	280	PHE	0	0.041	0.018	16.952	-0.377	-0.377	0.000	0.000	0.000	0.000
252	A	281	ALA	0	0.031	0.020	21.127	0.308	0.308	0.000	0.000	0.000	0.000
253	A	282	MET	0	0.016	0.006	16.716	-0.880	-0.880	0.000	0.000	0.000	0.000
254	A	283	PRO	0	0.031	0.021	17.339	0.684	0.684	0.000	0.000	0.000	0.000
255	A	284	ALA	0	0.005	0.005	19.038	-0.760	-0.760	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.899	-0.952	18.403	-16.382	-16.382	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.044	-0.006	14.971	-1.222	-1.222	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.794	0.878	11.194	23.902	23.902	0.000	0.000	0.000	0.000
259	A	288	ASN	0	-0.065	-0.035	7.852	-3.247	-3.247	0.000	0.000	0.000	0.000
260	A	289	LYS	1	0.925	0.940	10.250	18.333	18.333	0.000	0.000	0.000	0.000
261	A	290	ASP	-1	-0.894	-0.934	11.034	-21.604	-21.604	0.000	0.000	0.000	0.000
262	A	291	GLU	-1	-0.798	-0.925	6.940	-36.163	-36.163	0.000	0.000	0.000	0.000
263	A	292	ALA	0	0.026	0.013	10.451	1.360	1.360	0.000	0.000	0.000	0.000
264	A	293	TYR	0	0.024	0.007	13.337	1.458	1.458	0.000	0.000	0.000	0.000
265	A	294	GLN	0	-0.066	-0.034	10.129	0.769	0.769	0.000	0.000	0.000	0.000
266	A	295	PHE	0	0.007	-0.007	12.705	0.996	0.996	0.000	0.000	0.000	0.000
267	A	296	LEU	0	0.000	-0.005	14.601	0.993	0.993	0.000	0.000	0.000	0.000
268	A	297	ASN	0	-0.009	-0.041	17.584	1.547	1.547	0.000	0.000	0.000	0.000
269	A	298	TYR	0	-0.062	-0.021	15.466	0.576	0.576	0.000	0.000	0.000	0.000
270	A	299	LEU	0	0.009	0.006	17.617	0.537	0.537	0.000	0.000	0.000	0.000
271	A	300	LEU	0	-0.026	-0.015	20.489	0.718	0.718	0.000	0.000	0.000	0.000
272	A	301	ARG	1	0.802	0.874	17.109	15.299	15.299	0.000	0.000	0.000	0.000
273	A	302	PRO	0	-0.020	-0.013	22.636	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	303	ASP	-1	-0.776	-0.879	21.339	-12.894	-12.894	0.000	0.000	0.000	0.000
275	A	304	VAL	0	-0.020	0.008	18.508	0.126	0.126	0.000	0.000	0.000	0.000
276	A	305	VAL	0	0.021	-0.003	21.394	0.086	0.086	0.000	0.000	0.000	0.000
277	A	306	ALA	0	-0.020	0.010	23.920	0.284	0.284	0.000	0.000	0.000	0.000
278	A	307	HIS	1	0.851	0.907	20.331	12.711	12.711	0.000	0.000	0.000	0.000
279	A	308	ILE	0	-0.015	-0.008	20.023	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.021	0.001	23.821	0.110	0.110	0.000	0.000	0.000	0.000
281	A	310	ASP	-1	-0.821	-0.884	27.190	-9.594	-9.594	0.000	0.000	0.000	0.000
282	A	311	HIS	0	-0.051	-0.028	24.280	0.124	0.124	0.000	0.000	0.000	0.000
283	A	312	VAL	0	-0.029	-0.006	24.202	0.102	0.102	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.001	-0.004	27.251	0.245	0.245	0.000	0.000	0.000	0.000
285	A	314	TYR	0	-0.012	-0.022	28.737	0.356	0.356	0.000	0.000	0.000	0.000
286	A	315	ALA	0	0.017	0.024	30.015	-0.168	-0.168	0.000	0.000	0.000	0.000
287	A	316	ASN	0	0.063	0.007	27.063	-0.134	-0.134	0.000	0.000	0.000	0.000
288	A	317	ALA	0	-0.041	-0.036	28.125	0.362	0.362	0.000	0.000	0.000	0.000
289	A	318	ASN	0	0.003	-0.003	25.577	0.441	0.441	0.000	0.000	0.000	0.000
290	A	319	LYS	1	0.861	0.923	29.301	8.502	8.502	0.000	0.000	0.000	0.000
291	A	320	ALA	0	-0.003	0.003	29.427	0.257	0.257	0.000	0.000	0.000	0.000
292	A	321	ALA	0	0.017	0.017	27.441	0.021	0.021	0.000	0.000	0.000	0.000
293	A	322	THR	0	-0.037	-0.024	29.233	0.084	0.084	0.000	0.000	0.000	0.000
294	A	323	PRO	0	-0.054	-0.041	32.313	0.139	0.139	0.000	0.000	0.000	0.000
295	A	324	LEU	0	-0.029	-0.011	27.288	0.101	0.101	0.000	0.000	0.000	0.000
296	A	325	VAL	0	-0.043	0.013	29.584	-0.110	-0.110	0.000	0.000	0.000	0.000
297	A	326	SER	0	-0.003	-0.037	31.210	0.437	0.437	0.000	0.000	0.000	0.000
298	A	327	ALA	0	0.004	-0.012	33.126	0.037	0.037	0.000	0.000	0.000	0.000
299	A	328	GLU	-1	-0.905	-0.943	34.997	-8.206	-8.206	0.000	0.000	0.000	0.000
300	A	329	VAL	0	0.002	0.003	31.258	0.105	0.105	0.000	0.000	0.000	0.000
301	A	330	ARG	1	0.796	0.889	34.454	8.365	8.365	0.000	0.000	0.000	0.000
302	A	331	GLU	-1	-0.894	-0.953	35.881	-7.369	-7.369	0.000	0.000	0.000	0.000
303	A	332	ASN	0	0.039	0.038	37.609	0.374	0.374	0.000	0.000	0.000	0.000
304	A	333	PRO	0	-0.007	-0.016	39.039	-0.139	-0.139	0.000	0.000	0.000	0.000
305	A	334	GLY	0	-0.012	-0.013	39.833	0.024	0.024	0.000	0.000	0.000	0.000
306	A	335	ILE	0	-0.041	-0.002	33.580	-0.164	-0.164	0.000	0.000	0.000	0.000
307	A	336	TYR	0	0.025	0.011	31.897	-0.219	-0.219	0.000	0.000	0.000	0.000
308	A	337	PRO	0	0.006	0.029	37.767	0.216	0.216	0.000	0.000	0.000	0.000
309	A	338	PRO	0	0.030	0.016	41.216	-0.083	-0.083	0.000	0.000	0.000	0.000
310	A	339	ALA	0	-0.012	-0.020	44.145	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.879	-0.945	45.583	-6.496	-6.496	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.019	0.006	43.402	0.034	0.034	0.000	0.000	0.000	0.000
313	A	342	ARG	1	0.894	0.926	40.151	7.449	7.449	0.000	0.000	0.000	0.000
314	A	343	ALA	0	-0.027	-0.007	43.473	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	344	LYS	1	0.828	0.933	46.190	6.451	6.451	0.000	0.000	0.000	0.000
316	A	345	LEU	0	-0.008	0.009	39.936	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	346	PHE	0	0.026	0.018	41.887	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	347	THR	0	-0.006	-0.021	38.033	-0.189	-0.189	0.000	0.000	0.000	0.000
319	A	348	LEU	0	0.054	0.024	35.637	0.188	0.188	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.826	0.913	38.307	7.650	7.650	0.000	0.000	0.000	0.000
321	A	350	VAL	0	0.042	0.040	35.417	0.002	0.002	0.000	0.000	0.000	0.000
322	A	351	GLN	0	-0.027	-0.015	38.138	0.279	0.279	0.000	0.000	0.000	0.000
323	A	352	ASP	-1	-0.787	-0.888	40.015	-7.177	-7.177	0.000	0.000	0.000	0.000
324	A	353	PRO	0	0.073	0.019	40.028	0.000	0.000	0.000	0.000	0.000	0.000
325	A	354	LYS	1	0.857	0.925	41.607	6.330	6.330	0.000	0.000	0.000	0.000
326	A	355	ILE	0	-0.003	0.000	43.009	0.028	0.028	0.000	0.000	0.000	0.000
327	A	356	ASP	-1	-0.745	-0.864	37.840	-8.217	-8.217	0.000	0.000	0.000	0.000
328	A	357	ARG	1	0.863	0.949	40.502	7.118	7.118	0.000	0.000	0.000	0.000
329	A	358	VAL	0	-0.070	-0.035	42.047	0.053	0.053	0.000	0.000	0.000	0.000
330	A	359	ARG	1	0.907	0.958	38.415	7.988	7.988	0.000	0.000	0.000	0.000
331	A	360	THR	0	0.023	0.001	38.132	-0.060	-0.060	0.000	0.000	0.000	0.000
332	A	361	ARG	1	0.914	0.961	40.518	6.998	6.998	0.000	0.000	0.000	0.000
333	A	362	ALA	0	-0.010	-0.003	43.545	0.083	0.083	0.000	0.000	0.000	0.000
334	A	363	TRP	0	0.014	0.007	37.423	0.209	0.209	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.020	-0.022	40.541	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.907	0.971	41.905	6.365	6.365	0.000	0.000	0.000	0.000
337	A	366	VAL	0	0.049	0.023	44.094	0.049	0.049	0.000	0.000	0.000	0.000
338	A	367	LYS	1	0.838	0.902	36.034	8.459	8.459	0.000	0.000	0.000	0.000
339	A	368	SER	0	-0.096	-0.050	42.592	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	369	GLY	-1	-0.929	-0.954	44.547	-6.374	-6.374	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:GLN)