FMO DATABASE

FMODB ID: RLRY8

Calculation Name: 5K1B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

PDB ID: 5K1B

Chain ID: A

ChEMBL ID:

UniProt ID: O75317

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4377070.081936
FMO2-HF: Nuclear repulsion	4255829.920536
FMO2-HF: Total energy	-121240.1614
FMO2-MP2: Total energy	-121588.973535

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:40:GLY)

Summations of interaction energy for fragment #1(A:40:GLY)

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.
-306.28	-300.111	21.137	-13.495	-13.808	-0.147

Interaction energy analysis for fragmet #1(A:40:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.921

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	42	VAL	0	0.026	0.018	3.836	5.216	6.002	-0.011	-0.285	-0.489	0.000
16	A	55	GLN	0	-0.024	-0.034	2.777	-19.117	-17.366	0.155	-1.027	-0.878	-0.011
58	A	97	LYS	1	0.840	0.890	4.183	31.115	31.241	-0.001	-0.036	-0.089	0.000
59	A	98	VAL	0	0.047	0.017	2.279	-28.248	-28.399	5.218	-2.609	-2.458	-0.028
60	A	99	GLY	0	0.013	0.016	2.040	-21.599	-20.705	5.607	-3.239	-3.262	-0.040
61	A	100	VAL	0	0.053	0.021	1.994	-29.770	-31.976	7.861	-3.127	-2.527	-0.037
62	A	101	ILE	0	-0.010	-0.008	2.420	9.802	10.841	0.417	-0.455	-1.002	-0.002
63	A	102	PRO	0	-0.007	0.006	4.909	-0.056	-0.074	-0.001	-0.010	0.029	0.000
254	A	331	PHE	0	-0.053	-0.044	2.558	-7.487	-6.690	0.301	-0.386	-0.711	-0.003
256	A	333	ASP	-1	-0.743	-0.866	4.352	-37.866	-37.792	-0.001	-0.026	-0.047	0.000
257	A	334	ASP	-1	-0.905	-0.957	2.648	-61.039	-59.161	1.254	-1.671	-1.461	-0.019
258	A	335	ILE	0	-0.068	-0.034	3.853	-3.694	-3.420	0.005	-0.158	-0.121	-0.001
259	A	336	VAL	0	-0.065	-0.021	2.483	-7.307	-6.382	0.333	-0.466	-0.792	-0.006
4	A	43	ASN	0	-0.010	-0.006	6.526	3.937	3.937	0.000	0.000	0.000	0.000
5	A	44	PHE	0	-0.082	-0.050	9.329	1.386	1.386	0.000	0.000	0.000	0.000
6	A	45	GLY	0	0.027	0.017	12.731	1.863	1.863	0.000	0.000	0.000	0.000
7	A	46	ASN	0	-0.040	-0.033	14.272	-0.398	-0.398	0.000	0.000	0.000	0.000
8	A	47	THR	0	0.017	0.000	11.278	-0.201	-0.201	0.000	0.000	0.000	0.000
9	A	48	CYS	-1	-0.807	-0.779	9.124	-24.946	-24.946	0.000	0.000	0.000	0.000
10	A	49	TYR	0	0.050	0.033	10.176	-1.537	-1.537	0.000	0.000	0.000	0.000
11	A	50	CYS	0	-0.088	-0.020	11.014	0.112	0.112	0.000	0.000	0.000	0.000
12	A	51	ASN	0	-0.034	-0.043	5.792	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	52	SER	0	0.016	0.002	6.998	-4.791	-4.791	0.000	0.000	0.000	0.000
14	A	53	VAL	0	0.031	0.023	8.876	0.260	0.260	0.000	0.000	0.000	0.000
15	A	54	LEU	0	-0.010	-0.006	8.594	0.163	0.163	0.000	0.000	0.000	0.000
17	A	56	ALA	0	0.059	0.037	7.494	1.021	1.021	0.000	0.000	0.000	0.000
18	A	57	LEU	0	0.026	0.013	10.976	1.600	1.600	0.000	0.000	0.000	0.000
19	A	58	TYR	0	-0.075	-0.027	8.176	0.669	0.669	0.000	0.000	0.000	0.000
20	A	59	PHE	0	-0.044	-0.040	6.904	1.111	1.111	0.000	0.000	0.000	0.000
21	A	60	CYS	0	0.026	0.042	11.646	2.184	2.184	0.000	0.000	0.000	0.000
22	A	61	ARG	1	0.803	0.864	15.006	18.823	18.823	0.000	0.000	0.000	0.000
23	A	62	PRO	0	0.035	0.006	16.053	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	63	PHE	0	0.031	0.020	14.744	0.809	0.809	0.000	0.000	0.000	0.000
25	A	64	ARG	1	0.951	0.973	11.013	26.063	26.063	0.000	0.000	0.000	0.000
26	A	65	GLU	-1	-0.826	-0.877	14.791	-16.995	-16.995	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.871	0.945	17.872	14.698	14.698	0.000	0.000	0.000	0.000
28	A	67	VAL	0	0.044	0.034	14.591	0.444	0.444	0.000	0.000	0.000	0.000
29	A	68	LEU	0	-0.041	-0.025	13.067	-0.220	-0.220	0.000	0.000	0.000	0.000
30	A	69	ALA	0	-0.024	-0.010	16.932	0.525	0.525	0.000	0.000	0.000	0.000
31	A	70	TYR	-1	-0.873	-0.955	19.574	-13.571	-13.571	0.000	0.000	0.000	0.000
32	A	71	LYS	0	-0.015	-0.015	16.861	0.238	0.238	0.000	0.000	0.000	0.000
33	A	72	SER	0	-0.093	-0.037	19.445	0.378	0.378	0.000	0.000	0.000	0.000
34	A	73	GLN	0	-0.043	-0.014	22.754	0.174	0.174	0.000	0.000	0.000	0.000
35	A	74	PRO	0	0.116	0.095	23.089	0.586	0.586	0.000	0.000	0.000	0.000
36	A	75	ARG	1	0.780	0.847	21.966	13.335	13.335	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.960	0.996	25.720	12.118	12.118	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.864	0.911	24.775	12.123	12.123	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.805	-0.883	22.075	-13.068	-13.068	0.000	0.000	0.000	0.000
40	A	79	SER	0	-0.030	-0.021	21.736	1.020	1.020	0.000	0.000	0.000	0.000
41	A	80	LEU	0	0.044	0.043	17.354	-0.665	-0.665	0.000	0.000	0.000	0.000
42	A	81	LEU	0	0.064	0.038	17.608	-1.317	-1.317	0.000	0.000	0.000	0.000
43	A	82	THR	0	0.038	0.004	17.775	-0.390	-0.390	0.000	0.000	0.000	0.000
44	A	83	CYS	-1	-0.875	-0.927	16.021	-18.416	-18.416	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.016	0.002	12.157	-2.021	-2.021	0.000	0.000	0.000	0.000
46	A	85	ALA	0	0.038	0.023	12.949	-1.835	-1.835	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.869	-0.934	14.127	-21.207	-21.207	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.005	0.020	8.401	-1.761	-1.761	0.000	0.000	0.000	0.000
49	A	88	PHE	0	0.032	-0.009	9.554	-3.095	-3.095	0.000	0.000	0.000	0.000
50	A	89	HIS	0	0.020	0.014	10.588	-1.436	-1.436	0.000	0.000	0.000	0.000
51	A	90	SER	0	-0.077	-0.055	10.356	-1.071	-1.071	0.000	0.000	0.000	0.000
52	A	91	ILE	0	-0.036	-0.008	5.034	-2.856	-2.856	0.000	0.000	0.000	0.000
53	A	92	ALA	0	0.002	0.009	7.509	-1.301	-1.301	0.000	0.000	0.000	0.000
54	A	93	THR	0	0.030	0.024	10.276	1.034	1.034	0.000	0.000	0.000	0.000
55	A	94	GLN	0	0.011	0.012	10.196	-1.488	-1.488	0.000	0.000	0.000	0.000
56	A	95	LYS	1	0.903	0.938	4.862	39.082	39.082	0.000	0.000	0.000	0.000
57	A	96	LYS	1	0.981	1.008	7.001	35.572	35.572	0.000	0.000	0.000	0.000
64	A	103	PRO	0	0.080	0.035	7.020	3.022	3.022	0.000	0.000	0.000	0.000
65	A	104	LYS	1	0.943	0.971	9.666	21.486	21.486	0.000	0.000	0.000	0.000
66	A	105	LYS	0	-0.026	0.004	13.021	1.817	1.817	0.000	0.000	0.000	0.000
67	A	106	PHE	0	0.095	0.041	12.266	0.950	0.950	0.000	0.000	0.000	0.000
68	A	107	ILE	0	0.023	0.009	11.699	1.237	1.237	0.000	0.000	0.000	0.000
69	A	108	THR	0	-0.065	-0.052	14.863	1.621	1.621	0.000	0.000	0.000	0.000
70	A	109	ARG	1	0.754	0.849	17.549	15.825	15.825	0.000	0.000	0.000	0.000
71	A	110	LEU	0	0.019	0.025	15.674	0.872	0.872	0.000	0.000	0.000	0.000
72	A	111	ARG	1	0.902	0.954	16.698	18.185	18.185	0.000	0.000	0.000	0.000
73	A	112	LYS	1	0.849	0.922	20.593	14.486	14.486	0.000	0.000	0.000	0.000
74	A	113	GLU	-1	-0.831	-0.882	22.397	-13.694	-13.694	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.004	-0.006	22.182	0.884	0.884	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.880	-0.953	22.659	-11.600	-11.600	0.000	0.000	0.000	0.000
77	A	116	LEU	0	-0.010	0.011	22.644	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	117	PHE	0	0.018	0.002	18.515	-0.439	-0.439	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.943	-0.964	19.691	-14.718	-14.718	0.000	0.000	0.000	0.000
80	A	119	ASN	0	-0.012	-0.010	21.010	0.324	0.324	0.000	0.000	0.000	0.000
81	A	120	TYR	0	-0.026	-0.014	19.452	-0.558	-0.558	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.039	-0.011	19.260	-0.367	-0.367	0.000	0.000	0.000	0.000
83	A	122	GLN	0	0.004	-0.008	14.322	-1.020	-1.020	0.000	0.000	0.000	0.000
84	A	123	GLN	0	-0.028	-0.024	17.032	0.827	0.827	0.000	0.000	0.000	0.000
85	A	124	ASP	-1	-0.704	-0.822	17.815	-15.443	-15.443	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.016	-0.004	15.159	-0.295	-0.295	0.000	0.000	0.000	0.000
87	A	126	HIS	0	0.020	0.007	16.606	-1.119	-1.119	0.000	0.000	0.000	0.000
88	A	127	GLU	-1	-0.935	-0.963	19.662	-12.676	-12.676	0.000	0.000	0.000	0.000
89	A	128	PHE	0	-0.052	-0.034	13.091	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	129	LEU	0	-0.007	0.001	16.385	-0.371	-0.371	0.000	0.000	0.000	0.000
91	A	130	ASN	0	0.074	0.044	18.280	0.312	0.312	0.000	0.000	0.000	0.000
92	A	131	TYR	0	-0.048	-0.038	19.799	0.505	0.505	0.000	0.000	0.000	0.000
93	A	132	LEU	0	-0.034	-0.007	14.841	0.131	0.131	0.000	0.000	0.000	0.000
94	A	133	LEU	0	-0.013	-0.016	18.161	0.056	0.056	0.000	0.000	0.000	0.000
95	A	134	ASN	0	0.019	-0.002	20.789	0.444	0.444	0.000	0.000	0.000	0.000
96	A	135	THR	0	-0.025	-0.021	21.824	0.467	0.467	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.075	-0.039	17.742	-0.430	-0.430	0.000	0.000	0.000	0.000
98	A	137	ALA	0	-0.030	-0.023	22.370	0.389	0.389	0.000	0.000	0.000	0.000
99	A	138	ASP	-1	-0.881	-0.937	25.255	-11.536	-11.536	0.000	0.000	0.000	0.000
100	A	139	ILE	0	-0.007	-0.014	23.049	0.255	0.255	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.045	-0.029	22.597	0.134	0.134	0.000	0.000	0.000	0.000
102	A	141	GLN	0	-0.133	-0.057	26.844	0.263	0.263	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.990	-0.988	29.802	-9.257	-9.257	0.000	0.000	0.000	0.000
104	A	143	GLU	-2	-1.964	-1.967	28.068	-21.688	-21.688	0.000	0.000	0.000	0.000
105	A	169	PRO	1	0.768	0.870	30.271	10.348	10.348	0.000	0.000	0.000	0.000
106	A	170	THR	0	0.145	0.064	26.303	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	171	TRP	0	0.014	-0.015	19.795	0.266	0.266	0.000	0.000	0.000	0.000
108	A	172	VAL	0	0.026	0.019	21.280	-0.395	-0.395	0.000	0.000	0.000	0.000
109	A	173	HIS	0	0.054	0.054	23.149	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	174	GLU	-1	-0.856	-0.939	26.548	-10.628	-10.628	0.000	0.000	0.000	0.000
111	A	175	ILE	0	-0.106	-0.027	20.106	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	176	PHE	0	0.056	0.002	17.425	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	177	GLN	0	-0.029	-0.017	23.692	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	178	GLY	0	-0.027	-0.010	27.422	0.217	0.217	0.000	0.000	0.000	0.000
115	A	179	THR	0	0.008	0.007	29.584	0.084	0.084	0.000	0.000	0.000	0.000
116	A	180	LEU	0	-0.014	-0.004	31.449	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	181	THR	0	-0.020	-0.027	34.517	0.184	0.184	0.000	0.000	0.000	0.000
118	A	182	ASN	0	-0.017	-0.026	37.681	-0.265	-0.265	0.000	0.000	0.000	0.000
119	A	183	GLU	-1	-0.926	-0.958	39.534	-7.129	-7.129	0.000	0.000	0.000	0.000
120	A	184	THR	0	-0.023	-0.030	42.516	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	185	ARG	1	0.833	0.909	44.797	6.426	6.426	0.000	0.000	0.000	0.000
122	A	186	CYS	0	-0.038	-0.006	48.005	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	187	LEU	0	0.022	-0.001	49.313	0.065	0.065	0.000	0.000	0.000	0.000
124	A	188	THR	0	-0.031	-0.022	52.559	0.077	0.077	0.000	0.000	0.000	0.000
125	A	189	CYS	0	-0.036	-0.013	54.542	0.048	0.048	0.000	0.000	0.000	0.000
126	A	190	GLU	-1	-0.877	-0.913	53.228	-5.794	-5.794	0.000	0.000	0.000	0.000
127	A	191	THR	0	-0.007	-0.035	51.282	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	192	ILE	0	-0.017	-0.015	47.305	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	193	SER	0	-0.049	-0.012	47.472	0.008	0.008	0.000	0.000	0.000	0.000
130	A	194	SER	0	0.020	-0.002	43.934	-0.189	-0.189	0.000	0.000	0.000	0.000
131	A	195	LYS	1	0.909	0.953	41.893	7.378	7.378	0.000	0.000	0.000	0.000
132	A	196	ASP	-1	-0.749	-0.836	37.543	-8.181	-8.181	0.000	0.000	0.000	0.000
133	A	197	GLU	-1	-0.867	-0.919	34.037	-8.955	-8.955	0.000	0.000	0.000	0.000
134	A	198	ASP	-1	-0.849	-0.928	30.961	-9.690	-9.690	0.000	0.000	0.000	0.000
135	A	199	PHE	0	-0.031	-0.008	26.380	0.067	0.067	0.000	0.000	0.000	0.000
136	A	200	LEU	0	0.002	0.004	23.354	0.048	0.048	0.000	0.000	0.000	0.000
137	A	201	ASP	-1	-0.859	-0.943	21.785	-14.292	-14.292	0.000	0.000	0.000	0.000
138	A	202	LEU	0	-0.024	-0.017	23.772	0.677	0.677	0.000	0.000	0.000	0.000
139	A	203	SER	0	0.025	0.009	24.805	-0.252	-0.252	0.000	0.000	0.000	0.000
140	A	204	VAL	0	-0.100	-0.053	26.296	0.582	0.582	0.000	0.000	0.000	0.000
141	A	205	ASP	-1	-0.840	-0.931	27.662	-9.972	-9.972	0.000	0.000	0.000	0.000
142	A	206	VAL	0	0.004	-0.009	26.281	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	207	GLU	-1	-0.785	-0.849	29.699	-9.332	-9.332	0.000	0.000	0.000	0.000
144	A	208	GLN	0	0.051	0.007	32.378	-0.225	-0.225	0.000	0.000	0.000	0.000
145	A	209	ASN	0	-0.096	-0.050	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	210	THR	0	0.041	0.000	29.367	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	211	SER	0	0.005	0.010	29.734	-0.412	-0.412	0.000	0.000	0.000	0.000
148	A	212	ILE	0	0.113	0.051	25.651	0.238	0.238	0.000	0.000	0.000	0.000
149	A	213	THR	0	-0.036	-0.025	28.996	0.205	0.205	0.000	0.000	0.000	0.000
150	A	214	HIS	0	-0.034	-0.018	31.324	0.141	0.141	0.000	0.000	0.000	0.000
151	A	215	CYS	0	-0.015	0.003	30.208	0.261	0.261	0.000	0.000	0.000	0.000
152	A	216	LEU	0	0.020	0.028	26.940	0.034	0.034	0.000	0.000	0.000	0.000
153	A	217	ARG	1	0.876	0.938	31.552	8.932	8.932	0.000	0.000	0.000	0.000
154	A	218	GLY	0	-0.043	-0.022	34.670	0.333	0.333	0.000	0.000	0.000	0.000
155	A	219	PHE	0	-0.065	-0.042	36.473	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	220	SER	0	0.037	0.020	35.356	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	221	ASN	0	0.014	-0.002	36.418	0.415	0.415	0.000	0.000	0.000	0.000
158	A	222	THR	0	-0.055	-0.016	38.493	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	223	GLU	-1	-0.824	-0.911	37.374	-8.067	-8.067	0.000	0.000	0.000	0.000
160	A	224	THR	0	-0.033	-0.022	40.579	0.088	0.088	0.000	0.000	0.000	0.000
161	A	225	LEU	0	-0.045	-0.015	40.964	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	226	CYS	0	0.002	0.009	44.455	0.109	0.109	0.000	0.000	0.000	0.000
163	A	227	SER	0	0.004	-0.004	45.768	0.151	0.151	0.000	0.000	0.000	0.000
164	A	228	GLU	-1	-0.870	-0.935	42.547	-7.291	-7.291	0.000	0.000	0.000	0.000
165	A	229	TYR	0	-0.007	-0.019	40.122	0.056	0.056	0.000	0.000	0.000	0.000
166	A	230	LYS	1	0.879	0.965	43.724	6.398	6.398	0.000	0.000	0.000	0.000
167	A	231	TYR	0	0.118	0.070	44.812	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	232	TYR	0	-0.022	-0.014	46.566	0.172	0.172	0.000	0.000	0.000	0.000
169	A	233	CYS	0	-0.012	-0.010	48.412	0.030	0.030	0.000	0.000	0.000	0.000
170	A	234	GLU	-1	-0.815	-0.890	50.585	-6.068	-6.068	0.000	0.000	0.000	0.000
171	A	235	GLU	-1	-0.820	-0.892	52.111	-5.681	-5.681	0.000	0.000	0.000	0.000
172	A	237	ARG	1	0.814	0.908	52.907	6.045	6.045	0.000	0.000	0.000	0.000
173	A	238	SER	0	-0.004	-0.015	53.620	0.035	0.035	0.000	0.000	0.000	0.000
174	A	239	LYS	1	0.807	0.896	45.642	6.913	6.913	0.000	0.000	0.000	0.000
175	A	240	GLN	0	-0.025	-0.011	50.434	0.094	0.094	0.000	0.000	0.000	0.000
176	A	241	GLU	-1	-0.862	-0.939	48.781	-6.599	-6.599	0.000	0.000	0.000	0.000
177	A	242	ALA	0	-0.045	-0.031	46.302	0.101	0.101	0.000	0.000	0.000	0.000
178	A	243	HIS	0	0.042	0.028	44.303	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	244	LYS	1	0.884	0.940	36.429	8.779	8.779	0.000	0.000	0.000	0.000
180	A	245	ARG	1	0.860	0.935	38.618	7.690	7.690	0.000	0.000	0.000	0.000
181	A	246	MET	0	0.045	0.020	31.733	0.181	0.181	0.000	0.000	0.000	0.000
182	A	247	LYS	1	0.964	0.983	35.651	8.320	8.320	0.000	0.000	0.000	0.000
183	A	248	VAL	0	0.059	0.048	30.658	0.058	0.058	0.000	0.000	0.000	0.000
184	A	249	LYS	1	0.752	0.869	33.669	8.375	8.375	0.000	0.000	0.000	0.000
185	A	250	LYS	1	0.829	0.890	29.736	10.724	10.724	0.000	0.000	0.000	0.000
186	A	251	LEU	0	0.044	0.035	28.767	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	252	PRO	0	-0.009	0.027	25.009	0.323	0.323	0.000	0.000	0.000	0.000
188	A	253	MET	0	0.002	0.011	24.261	0.275	0.275	0.000	0.000	0.000	0.000
189	A	254	ILE	0	-0.009	-0.022	18.141	-0.388	-0.388	0.000	0.000	0.000	0.000
190	A	255	LEU	0	-0.021	-0.017	21.934	0.230	0.230	0.000	0.000	0.000	0.000
191	A	256	ALA	0	0.028	0.020	19.796	-0.500	-0.500	0.000	0.000	0.000	0.000
192	A	257	LEU	0	-0.029	-0.014	20.910	0.811	0.811	0.000	0.000	0.000	0.000
193	A	258	HIS	0	0.058	0.033	20.741	-0.505	-0.505	0.000	0.000	0.000	0.000
194	A	259	LEU	0	-0.006	0.000	22.096	0.757	0.757	0.000	0.000	0.000	0.000
195	A	260	LYS	1	0.791	0.897	23.780	9.893	9.893	0.000	0.000	0.000	0.000
196	A	261	ARG	0	-0.031	-0.014	24.386	-0.500	-0.500	0.000	0.000	0.000	0.000
197	A	262	PHE	-1	-0.924	-0.940	26.487	-10.370	-10.370	0.000	0.000	0.000	0.000
198	A	275	SER	0	-0.066	-0.044	24.813	0.031	0.031	0.000	0.000	0.000	0.000
199	A	276	TYR	0	-0.069	-0.067	26.133	0.611	0.611	0.000	0.000	0.000	0.000
200	A	277	ARG	0	-0.039	0.016	26.388	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	278	VAL	0	-0.043	-0.014	23.888	0.461	0.461	0.000	0.000	0.000	0.000
202	A	279	VAL	0	0.031	0.019	24.831	-0.540	-0.540	0.000	0.000	0.000	0.000
203	A	280	PHE	0	-0.030	-0.031	19.117	0.131	0.131	0.000	0.000	0.000	0.000
204	A	281	PRO	0	-0.007	0.022	23.521	-0.294	-0.294	0.000	0.000	0.000	0.000
205	A	282	LEU	0	0.073	0.023	20.145	-0.273	-0.273	0.000	0.000	0.000	0.000
206	A	283	GLU	-1	-0.844	-0.885	23.024	-11.917	-11.917	0.000	0.000	0.000	0.000
207	A	284	LEU	0	-0.014	-0.011	25.834	0.472	0.472	0.000	0.000	0.000	0.000
208	A	285	ARG	1	0.791	0.899	27.808	9.044	9.044	0.000	0.000	0.000	0.000
209	A	286	LEU	0	-0.029	-0.003	27.424	0.146	0.146	0.000	0.000	0.000	0.000
210	A	287	PHE	0	0.009	-0.008	31.850	0.323	0.323	0.000	0.000	0.000	0.000
211	A	288	ASN	0	0.075	0.053	31.647	-0.145	-0.145	0.000	0.000	0.000	0.000
212	A	289	THR	0	-0.078	-0.041	35.121	0.315	0.315	0.000	0.000	0.000	0.000
213	A	290	SER	0	0.011	-0.007	35.689	0.097	0.097	0.000	0.000	0.000	0.000
214	A	291	GLY	0	-0.029	-0.017	37.837	0.081	0.081	0.000	0.000	0.000	0.000
215	A	292	ASP	-1	-0.825	-0.888	37.253	-8.510	-8.510	0.000	0.000	0.000	0.000
216	A	293	ALA	0	0.003	-0.005	38.666	0.146	0.146	0.000	0.000	0.000	0.000
217	A	294	THR	0	0.002	-0.024	37.636	-0.197	-0.197	0.000	0.000	0.000	0.000
218	A	295	ASN	0	-0.060	-0.015	38.732	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	296	PRO	0	-0.005	-0.003	36.831	0.050	0.050	0.000	0.000	0.000	0.000
220	A	297	ASP	-1	-0.868	-0.940	34.247	-9.385	-9.385	0.000	0.000	0.000	0.000
221	A	298	ARG	1	0.861	0.923	30.461	9.357	9.357	0.000	0.000	0.000	0.000
222	A	299	MET	0	-0.019	-0.009	28.619	0.204	0.204	0.000	0.000	0.000	0.000
223	A	300	TYR	0	-0.049	-0.031	24.250	0.201	0.201	0.000	0.000	0.000	0.000
224	A	301	ASP	-1	-0.785	-0.876	21.525	-13.011	-13.011	0.000	0.000	0.000	0.000
225	A	302	LEU	0	-0.024	-0.014	18.419	-0.445	-0.445	0.000	0.000	0.000	0.000
226	A	303	VAL	0	-0.024	-0.026	14.973	-0.353	-0.353	0.000	0.000	0.000	0.000
227	A	304	ALA	0	-0.018	-0.018	12.651	-1.795	-1.795	0.000	0.000	0.000	0.000
228	A	305	VAL	0	-0.007	0.007	13.561	1.556	1.556	0.000	0.000	0.000	0.000
229	A	306	VAL	0	-0.039	-0.014	12.004	-2.163	-2.163	0.000	0.000	0.000	0.000
230	A	307	VAL	0	0.016	0.015	13.095	1.626	1.626	0.000	0.000	0.000	0.000
231	A	308	HIS	0	0.010	-0.004	13.866	-2.015	-2.015	0.000	0.000	0.000	0.000
232	A	309	CYS	0	-0.020	0.000	15.639	0.516	0.516	0.000	0.000	0.000	0.000
233	A	310	GLY	0	-0.063	-0.033	17.614	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	311	SER	0	0.009	-0.034	21.056	0.173	0.173	0.000	0.000	0.000	0.000
235	A	312	GLY	0	0.037	0.009	22.441	0.419	0.419	0.000	0.000	0.000	0.000
236	A	313	PRO	0	0.001	-0.001	19.849	-0.461	-0.461	0.000	0.000	0.000	0.000
237	A	314	ASN	0	-0.002	0.002	20.177	-0.294	-0.294	0.000	0.000	0.000	0.000
238	A	315	ARG	1	0.888	0.937	20.088	13.271	13.271	0.000	0.000	0.000	0.000
239	A	316	GLY	0	0.019	0.023	18.178	0.384	0.384	0.000	0.000	0.000	0.000
240	A	317	HIS	1	0.729	0.778	9.481	25.813	25.813	0.000	0.000	0.000	0.000
241	A	318	TYR	0	0.037	-0.010	11.642	0.803	0.803	0.000	0.000	0.000	0.000
242	A	319	ILE	0	0.033	0.027	8.953	-2.080	-2.080	0.000	0.000	0.000	0.000
243	A	320	ALA	0	-0.023	-0.026	7.526	1.450	1.450	0.000	0.000	0.000	0.000
244	A	321	ILE	0	0.017	0.024	9.005	-2.081	-2.081	0.000	0.000	0.000	0.000
245	A	322	VAL	0	-0.007	-0.013	8.157	1.069	1.069	0.000	0.000	0.000	0.000
246	A	323	LYS	0	0.061	0.047	11.460	-0.555	-0.555	0.000	0.000	0.000	0.000
247	A	324	SER	0	-0.076	-0.047	10.046	-1.292	-1.292	0.000	0.000	0.000	0.000
248	A	325	HIS	0	0.010	-0.014	11.198	0.918	0.918	0.000	0.000	0.000	0.000
249	A	326	ASP	-1	-0.926	-0.951	13.259	-18.587	-18.587	0.000	0.000	0.000	0.000
250	A	327	PHE	0	-0.021	-0.024	14.948	-0.125	-0.125	0.000	0.000	0.000	0.000
251	A	328	TRP	0	0.020	0.025	13.385	0.208	0.208	0.000	0.000	0.000	0.000
252	A	329	LEU	0	-0.074	-0.027	8.053	-0.503	-0.503	0.000	0.000	0.000	0.000
253	A	330	LEU	0	0.031	0.027	9.270	0.348	0.348	0.000	0.000	0.000	0.000
255	A	332	ASP	-1	-0.767	-0.867	5.272	-26.349	-26.349	0.000	0.000	0.000	0.000
260	A	337	GLU	-1	-0.948	-0.972	5.535	-23.298	-23.298	0.000	0.000	0.000	0.000
261	A	338	LYS	1	0.763	0.870	9.043	18.820	18.820	0.000	0.000	0.000	0.000
262	A	339	ILE	0	0.017	0.012	11.781	0.953	0.953	0.000	0.000	0.000	0.000
263	A	340	ASP	-1	-0.827	-0.910	14.322	-18.048	-18.048	0.000	0.000	0.000	0.000
264	A	341	ALA	0	0.032	-0.002	17.328	0.179	0.179	0.000	0.000	0.000	0.000
265	A	342	GLN	0	-0.042	-0.017	19.204	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	343	ALA	0	-0.047	-0.030	17.013	0.476	0.476	0.000	0.000	0.000	0.000
267	A	344	ILE	0	0.011	0.012	16.508	-1.073	-1.073	0.000	0.000	0.000	0.000
268	A	345	GLU	-1	-0.881	-0.947	19.308	-13.574	-13.574	0.000	0.000	0.000	0.000
269	A	346	GLU	0	-0.045	-0.020	18.993	0.722	0.722	0.000	0.000	0.000	0.000
270	A	347	PHE	0	-0.016	-0.005	15.155	-0.350	-0.350	0.000	0.000	0.000	0.000
271	A	348	TYR	-1	-0.929	-0.960	20.211	-10.700	-10.700	0.000	0.000	0.000	0.000
272	A	349	GLY	0	0.052	0.008	23.923	0.101	0.101	0.000	0.000	0.000	0.000
273	A	350	LEU	0	-0.078	-0.030	25.137	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	351	THR	-1	-0.843	-0.921	27.543	-10.282	-10.282	0.000	0.000	0.000	0.000
275	A	352	SER	-1	-0.903	-0.965	30.858	-9.036	-9.036	0.000	0.000	0.000	0.000
276	A	353	ASP	-1	-0.858	-0.908	31.140	-9.800	-9.800	0.000	0.000	0.000	0.000
277	A	354	ILE	0	0.034	0.050	29.935	-0.191	-0.191	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.095	-0.071	30.999	0.134	0.134	0.000	0.000	0.000	0.000
279	A	356	LYS	1	0.726	0.829	28.683	9.785	9.785	0.000	0.000	0.000	0.000
280	A	357	ASN	0	0.002	0.001	23.554	-0.420	-0.420	0.000	0.000	0.000	0.000
281	A	358	SER	-1	-0.780	-0.855	24.615	-11.985	-11.985	0.000	0.000	0.000	0.000
282	A	359	GLU	-1	-0.890	-0.960	16.854	-17.896	-17.896	0.000	0.000	0.000	0.000
283	A	360	SER	0	0.013	0.025	21.335	0.362	0.362	0.000	0.000	0.000	0.000
284	A	361	GLY	0	0.030	0.009	18.154	-0.890	-0.890	0.000	0.000	0.000	0.000
285	A	362	TYR	0	-0.105	-0.082	17.152	0.570	0.570	0.000	0.000	0.000	0.000
286	A	363	ILE	0	-0.009	-0.015	16.329	0.620	0.620	0.000	0.000	0.000	0.000
287	A	364	LEU	0	-0.002	0.004	16.948	-0.954	-0.954	0.000	0.000	0.000	0.000
288	A	365	PHE	0	-0.001	-0.010	14.955	0.479	0.479	0.000	0.000	0.000	0.000
289	A	366	TYR	0	0.002	-0.020	18.419	-0.368	-0.368	0.000	0.000	0.000	0.000
290	A	367	GLN	0	-0.100	-0.044	19.081	-0.753	-0.753	0.000	0.000	0.000	0.000
291	A	368	SER	0	-0.024	-0.054	21.504	0.491	0.491	0.000	0.000	0.000	0.000
292	A	369	ARG	1	0.741	0.842	23.932	11.406	11.406	0.000	0.000	0.000	0.000
293	A	370	ASP	-2	-1.811	-1.863	23.980	-23.998	-23.998	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:GLY)