FMO DATABASE

FMODB ID: K8LZ3

Calculation Name: 5UMH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane | tetraethylene glycol | calcium ion | 1,2-ethanediol | chloride ion

Ligand 3-letter code: PG6 | PG4 | CA | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UMH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-10-04

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3969849.509325
FMO2-HF: Nuclear repulsion	3854954.506971
FMO2-HF: Total energy	-114895.002354
FMO2-MP2: Total energy	-115234.59148

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-212.504	-209.736	0.107	-1.155	-1.72	-0.005

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.918

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	5	VAL	0	0.012	-0.004	3.012	1.866	3.962	0.108	-0.817	-1.387	-0.003
44	A	46	ASP	-1	-0.753	-0.863	4.320	-55.113	-55.066	-0.001	-0.026	-0.020	0.000
47	A	49	ASP	-1	-1.006	-0.984	3.827	-69.661	-69.036	0.000	-0.312	-0.313	-0.002
4	A	6	PHE	0	0.023	0.027	5.472	5.303	5.303	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.897	-0.945	8.528	-23.435	-23.435	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.058	-0.038	7.248	2.467	2.467	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.864	0.898	10.256	16.852	16.852	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.926	-0.952	10.109	-22.548	-22.548	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.041	0.025	8.013	1.301	1.301	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.006	-0.023	11.415	2.924	2.924	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.854	-0.906	14.521	-14.731	-14.731	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.012	0.012	12.399	1.103	1.103	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.019	0.017	13.299	1.022	1.022	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.839	0.914	16.590	16.459	16.459	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.012	0.000	19.059	0.813	0.813	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.007	0.002	18.051	0.655	0.655	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.011	-0.002	20.048	0.487	0.487	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.011	-0.020	22.332	0.553	0.553	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.039	-0.023	22.007	0.527	0.527	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.040	-0.026	23.556	0.412	0.412	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.038	0.040	26.715	0.246	0.246	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.894	-0.937	28.961	-9.092	-9.092	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.008	-0.003	32.190	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.062	0.025	33.053	0.095	0.095	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.008	-0.001	31.803	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.081	0.032	29.805	-0.330	-0.330	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.930	0.964	28.896	9.834	9.834	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.025	0.003	27.255	-0.274	-0.274	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.849	0.923	25.661	10.070	10.070	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.029	0.025	24.278	-0.288	-0.288	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.032	-0.017	23.941	-0.457	-0.457	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.016	0.010	21.695	-0.505	-0.505	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.005	0.000	18.179	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.811	0.885	18.883	13.917	13.917	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.014	0.000	18.919	-0.665	-0.665	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.012	0.017	15.742	-0.641	-0.641	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.007	0.003	14.732	-1.763	-1.763	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.797	-0.887	13.991	-17.657	-17.657	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.010	0.004	13.982	-1.035	-1.035	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.010	-0.016	10.767	-1.438	-1.438	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.831	0.915	9.511	22.823	22.823	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.004	0.004	10.265	-2.159	-2.159	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.001	-0.007	7.665	-1.043	-1.043	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.866	-0.930	6.174	-36.113	-36.113	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.056	-0.047	7.559	-2.113	-2.113	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.039	0.005	6.056	2.770	2.770	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.013	-0.026	8.734	-0.533	-0.533	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.008	-0.020	8.474	2.125	2.125	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.906	-0.944	11.510	-19.291	-19.291	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.829	-0.886	11.656	-23.818	-23.818	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.008	-0.001	11.364	1.506	1.506	0.000	0.000	0.000	0.000
54	A	56	TRP	0	-0.017	-0.019	14.495	1.838	1.838	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.000	0.009	17.281	1.247	1.247	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.024	0.013	17.822	0.954	0.954	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.026	-0.019	17.788	0.904	0.904	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.034	-0.020	20.364	1.060	1.060	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.033	-0.031	22.312	0.633	0.633	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.012	-0.012	20.972	0.637	0.637	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.010	-0.003	24.420	0.676	0.676	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.797	0.884	26.626	10.604	10.604	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.014	-0.007	26.554	0.417	0.417	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.030	-0.014	28.659	0.349	0.349	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.060	-0.029	30.461	0.310	0.310	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.779	-0.878	32.205	-9.562	-9.562	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.002	0.007	33.622	0.265	0.265	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.782	-0.881	32.413	-9.438	-9.438	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.008	0.008	30.036	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.018	-0.021	30.977	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.015	-0.002	33.752	0.156	0.156	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.049	0.025	26.215	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.022	-0.009	30.154	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.027	0.014	31.138	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.040	0.018	32.138	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.030	-0.017	26.307	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.032	0.020	28.806	-0.245	-0.245	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.022	-0.003	27.573	0.113	0.113	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.785	-0.906	30.447	-8.460	-8.460	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.993	1.003	33.963	8.637	8.637	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.006	-0.013	28.878	0.095	0.095	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.031	-0.017	32.248	0.065	0.065	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.791	-0.909	34.718	-8.067	-8.067	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.026	-0.004	33.916	0.175	0.175	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.930	0.959	31.409	9.901	9.901	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.038	-0.002	36.050	0.173	0.173	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.762	-0.860	39.411	-7.574	-7.574	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.087	-0.042	37.421	0.142	0.142	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.011	-0.006	39.333	0.115	0.115	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.706	-0.816	40.789	-7.098	-7.098	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.973	0.986	40.529	7.902	7.902	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.054	-0.023	41.248	0.097	0.097	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.062	-0.027	43.398	0.100	0.100	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.011	0.001	46.322	0.161	0.161	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.074	-0.033	46.926	0.149	0.149	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.915	-0.962	48.164	-6.367	-6.367	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.016	0.009	50.636	0.059	0.059	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.034	-0.019	51.239	0.090	0.090	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.007	0.006	50.000	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.006	0.007	45.821	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.777	0.869	41.201	7.570	7.570	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.082	-0.065	41.627	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.031	0.028	37.059	0.126	0.126	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.758	-0.830	40.158	-7.482	-7.482	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.016	0.001	38.663	0.149	0.149	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.050	-0.046	37.198	0.093	0.093	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.005	0.020	39.263	0.059	0.059	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.029	-0.033	42.876	0.160	0.160	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.019	-0.014	44.945	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.002	-0.005	47.732	0.117	0.117	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.005	-0.013	49.514	0.037	0.037	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.041	0.034	53.274	0.097	0.097	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.063	-0.030	54.953	0.061	0.061	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.020	0.005	57.852	0.008	0.008	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.872	0.944	60.071	5.269	5.269	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.795	-0.881	62.469	-5.018	-5.018	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.001	0.007	64.278	0.066	0.066	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.047	-0.042	63.563	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.001	-0.001	60.449	0.028	0.028	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.804	0.911	61.803	5.116	5.116	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.018	-0.011	55.480	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.868	-0.911	57.537	-5.417	-5.417	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.041	-0.028	57.720	0.117	0.117	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.781	-0.855	56.200	-5.661	-5.661	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.927	-0.961	59.115	-5.164	-5.164	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.798	-0.863	54.923	-6.005	-6.005	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.018	-0.026	58.176	0.058	0.058	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.851	-0.926	55.721	-5.711	-5.711	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.006	0.022	55.391	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.010	0.008	57.032	0.116	0.116	0.000	0.000	0.000	0.000
131	A	133	PRO	0	-0.014	-0.016	59.049	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.021	-0.013	55.799	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.001	-0.003	60.095	0.016	0.016	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.001	0.002	54.863	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.772	0.856	58.974	5.142	5.142	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.034	0.025	59.699	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.077	-0.052	60.506	0.109	0.109	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.010	0.010	56.634	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.003	-0.006	58.129	0.109	0.109	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.092	0.056	57.130	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.010	-0.015	53.499	0.033	0.033	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.903	-0.936	56.860	-5.268	-5.268	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.005	0.001	60.059	0.104	0.104	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.829	0.909	61.854	5.157	5.157	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.013	-0.003	61.822	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.022	0.000	57.696	0.047	0.047	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.018	0.022	61.712	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.061	-0.023	63.007	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.000	0.005	57.818	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.022	-0.006	54.324	0.059	0.059	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.034	0.015	54.802	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.846	-0.912	51.336	-6.180	-6.180	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.047	-0.012	51.264	-0.119	-0.119	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.032	0.001	44.890	0.100	0.100	0.000	0.000	0.000	0.000
155	A	157	HIS	1	0.800	0.887	48.814	6.015	6.015	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.067	0.055	47.040	0.046	0.046	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.096	0.043	49.102	0.044	0.044	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.019	-0.071	50.443	-0.154	-0.154	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.785	0.882	49.050	6.109	6.109	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.052	0.048	45.914	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.033	-0.028	44.017	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	164	TYR	0	0.021	-0.011	44.744	0.114	0.114	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.060	0.020	48.073	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	166	HIS	0	0.008	-0.011	47.649	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.028	-0.009	41.549	-0.122	-0.122	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.764	-0.847	44.829	-6.719	-6.719	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.032	-0.008	43.529	0.026	0.026	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.109	-0.070	45.646	0.037	0.037	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.017	0.001	48.904	0.121	0.121	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.056	-0.022	51.032	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.035	-0.021	50.639	0.171	0.171	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.040	-0.050	53.777	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.026	-0.017	53.737	-0.090	-0.090	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.021	-0.033	51.773	0.126	0.126	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.055	0.038	54.113	0.137	0.137	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.046	-0.005	52.592	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.779	0.879	46.474	6.559	6.559	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.032	0.011	53.622	0.126	0.126	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.001	0.005	55.101	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.025	-0.008	56.857	0.109	0.109	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.878	0.935	58.981	5.002	5.002	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.036	-0.035	59.999	0.082	0.082	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.791	-0.900	62.640	-4.801	-4.801	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.018	-0.025	65.860	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.090	-0.040	67.479	0.048	0.048	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.047	0.024	63.301	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.882	0.946	62.006	4.849	4.849	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.003	-0.022	57.059	0.014	0.014	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.819	-0.901	61.404	-4.991	-4.991	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.026	0.007	56.230	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.803	0.879	60.093	4.875	4.875	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.045	0.018	56.688	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.026	0.013	57.228	0.088	0.088	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.022	-0.008	53.986	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.040	-0.005	49.825	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.002	0.003	47.812	0.033	0.033	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.014	0.004	45.353	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.020	-0.014	38.354	0.100	0.100	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.061	0.025	39.792	-0.099	-0.099	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.089	-0.034	35.412	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.037	0.021	36.507	0.107	0.107	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.001	-0.007	35.744	-0.290	-0.290	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.022	-0.003	34.159	-0.402	-0.402	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.030	0.035	33.508	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.002	-0.005	28.558	-0.221	-0.221	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.030	-0.025	28.854	-0.469	-0.469	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.023	-0.003	30.143	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.020	-0.007	26.803	-0.342	-0.342	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.001	-0.002	24.223	-0.318	-0.318	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.042	-0.019	26.367	-0.294	-0.294	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.027	0.019	28.753	0.100	0.100	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.017	0.004	24.765	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.050	-0.023	23.099	-0.486	-0.486	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.017	0.001	25.915	0.117	0.117	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.797	0.898	28.841	10.896	10.896	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.014	-0.018	31.223	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.072	0.016	33.795	-0.220	-0.220	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.034	-0.014	35.383	0.256	0.256	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.748	0.835	38.658	7.814	7.814	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.045	0.051	41.186	0.115	0.115	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.015	0.013	44.558	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	224	HIS	1	0.768	0.874	44.194	7.253	7.253	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.025	-0.009	48.083	0.037	0.037	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.005	0.027	42.698	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.027	-0.001	47.839	0.174	0.174	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.024	-0.009	44.776	-0.150	-0.150	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.006	0.002	49.728	0.142	0.142	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.005	0.001	51.523	-0.146	-0.146	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.049	0.012	53.673	0.102	0.102	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.868	-0.919	56.180	-5.489	-5.489	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.024	-0.012	57.178	0.033	0.033	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.067	-0.044	54.212	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.768	0.850	45.742	6.854	6.854	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.864	0.944	47.308	6.788	6.788	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.003	0.022	47.374	-0.189	-0.189	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.014	-0.020	43.173	0.062	0.062	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.012	-0.014	45.260	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.015	-0.014	41.842	0.032	0.032	0.000	0.000	0.000	0.000
239	A	241	PHE	0	0.024	0.021	47.163	0.057	0.057	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.001	-0.005	44.103	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.010	-0.013	48.369	0.146	0.146	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.780	-0.878	50.199	-5.964	-5.964	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.015	-0.012	51.138	0.078	0.078	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.823	-0.893	46.018	-7.053	-7.053	0.000	0.000	0.000	0.000
245	A	247	PRO	0	0.013	-0.003	45.488	-0.072	-0.072	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.018	0.002	40.497	-0.154	-0.154	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.053	-0.014	42.312	-0.171	-0.171	0.000	0.000	0.000	0.000
248	A	250	TRP	0	0.003	-0.012	41.218	-0.090	-0.090	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.875	-0.923	36.684	-8.984	-8.984	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.704	-0.829	38.573	-8.370	-8.370	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.039	0.000	33.185	-0.233	-0.233	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.006	-0.001	33.787	-0.330	-0.330	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.057	-0.038	31.455	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.001	-0.004	36.673	0.035	0.035	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.039	-0.015	39.863	0.150	0.150	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.780	0.873	41.751	7.400	7.400	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.902	-0.953	44.460	-6.843	-6.843	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.914	-0.962	46.887	-6.849	-6.849	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.094	-0.037	45.398	0.109	0.109	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.000	-0.005	46.796	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.011	0.025	50.763	0.097	0.097	0.000	0.000	0.000	0.000
262	A	264	HIS	1	0.831	0.882	54.490	5.703	5.703	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.005	-0.003	55.316	0.035	0.035	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.018	-0.004	58.202	0.041	0.041	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.836	-0.893	62.050	-5.280	-5.280	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.814	0.908	64.415	4.955	4.955	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.022	0.009	67.345	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.048	0.017	70.377	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.012	-0.002	68.414	0.010	0.010	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.014	0.002	69.219	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.027	-0.014	71.482	0.016	0.016	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.044	-0.011	67.527	0.009	0.009	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.008	0.015	68.278	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.077	-0.026	62.513	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.851	0.928	60.526	5.422	5.422	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.023	-0.028	66.253	0.008	0.008	0.000	0.000	0.000	0.000
277	A	279	ASP	-1	-0.894	-0.944	68.335	-4.551	-4.551	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.034	0.018	66.932	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	281	TYR	0	-0.043	-0.015	63.728	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.898	0.930	58.687	5.455	5.455	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.803	-0.895	61.597	-5.003	-5.003	0.000	0.000	0.000	0.000
282	A	284	ILE	0	-0.005	0.002	54.908	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.837	-0.892	58.889	-5.131	-5.131	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.005	-0.015	51.083	-0.094	-0.094	0.000	0.000	0.000	0.000
285	A	287	ASP	-1	-0.776	-0.872	57.061	-5.359	-5.359	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.073	-0.035	53.169	-0.130	-0.130	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.015	0.021	54.309	0.105	0.105	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.006	-0.004	52.489	-0.166	-0.166	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.023	0.005	49.562	0.028	0.028	0.000	0.000	0.000	0.000
290	A	292	PRO	0	0.035	0.022	52.227	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.046	-0.016	51.028	-0.147	-0.147	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.001	0.005	47.584	0.076	0.076	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.852	-0.926	50.932	-6.269	-6.269	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.003	-0.003	53.519	0.022	0.022	0.000	0.000	0.000	0.000
295	A	297	ARG	1	0.817	0.900	47.945	6.461	6.461	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.717	-0.862	46.519	-6.851	-6.851	0.000	0.000	0.000	0.000
297	A	299	ASN	0	-0.039	-0.015	43.733	0.033	0.033	0.000	0.000	0.000	0.000
298	A	300	GLN	0	-0.056	-0.034	41.939	-0.289	-0.289	0.000	0.000	0.000	0.000
299	A	301	VAL	0	0.009	0.026	42.747	-0.065	-0.065	0.000	0.000	0.000	0.000
300	A	302	VAL	0	0.022	0.014	38.619	-0.115	-0.115	0.000	0.000	0.000	0.000
301	A	303	HIS	0	0.006	0.006	40.386	0.195	0.195	0.000	0.000	0.000	0.000
302	A	304	ARG	1	0.826	0.898	36.984	8.073	8.073	0.000	0.000	0.000	0.000
303	A	305	PRO	0	-0.027	-0.017	36.524	0.213	0.213	0.000	0.000	0.000	0.000
304	A	306	ARG	1	0.751	0.842	39.685	7.393	7.393	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.045	0.037	42.635	0.032	0.032	0.000	0.000	0.000	0.000
306	A	308	SER	0	-0.040	-0.033	44.881	0.013	0.013	0.000	0.000	0.000	0.000
307	A	309	ALA	-1	-0.894	-0.927	48.615	-6.352	-6.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)