FMO DATABASE

FMODB ID: K9653

Calculation Name: 3KZG-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3KZG

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5ZV85

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2970669.76885
FMO2-HF: Nuclear repulsion	2878044.333669
FMO2-HF: Total energy	-92625.43518
FMO2-MP2: Total energy	-92894.135544

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:18:SER)

Summations of interaction energy for fragment #1(A:18:SER)

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.
0.259	2.173	-0.019	-0.957	-0.938	-0.002

Interaction energy analysis for fragmet #1(A:18:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.025

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	20	ASN	0	0.028	0.045	3.868	-0.336	1.578	-0.019	-0.957	-0.938	-0.002
4	A	21	LEU	0	-0.006	0.007	6.423	-0.365	-0.365	0.000	0.000	0.000	0.000
5	A	22	THR	0	-0.011	-0.005	9.318	0.148	0.148	0.000	0.000	0.000	0.000
6	A	23	ILE	0	-0.035	-0.023	11.979	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.052	0.032	15.324	0.028	0.028	0.000	0.000	0.000	0.000
8	A	25	THR	0	0.003	-0.033	18.621	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	26	SER	0	-0.041	-0.061	21.791	0.017	0.017	0.000	0.000	0.000	0.000
10	A	27	LYS	1	0.902	0.950	25.217	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.043	-0.040	26.939	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.025	-0.014	29.497	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.027	0.055	30.455	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	31	PRO	0	0.003	-0.017	31.553	0.000	0.000	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.035	-0.013	27.487	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	33	GLU	-1	-0.725	-0.844	24.781	0.031	0.031	0.000	0.000	0.000	0.000
17	A	34	VAL	0	-0.024	-0.003	26.370	0.000	0.000	0.000	0.000	0.000	0.000
18	A	35	TRP	0	0.053	0.018	23.203	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	36	SER	0	-0.044	-0.034	25.979	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	37	GLY	0	0.036	0.027	26.245	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	38	ASN	0	-0.007	-0.018	21.350	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	39	ASN	0	0.001	0.009	21.135	0.042	0.042	0.000	0.000	0.000	0.000
23	A	40	SER	0	-0.021	-0.022	22.880	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	41	SER	0	-0.022	0.010	21.258	0.014	0.014	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.016	0.002	20.369	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	43	TYR	0	0.006	0.001	23.001	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.050	0.017	25.156	0.007	0.007	0.000	0.000	0.000	0.000
28	A	45	PHE	0	0.029	0.024	25.013	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	46	ASP	-1	-0.745	-0.869	23.131	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	47	ILE	0	-0.056	-0.021	20.339	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.818	-0.898	20.151	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.012	-0.006	20.996	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	50	MET	0	-0.002	0.001	16.251	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	51	GLN	0	0.045	0.016	15.211	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.756	-0.852	15.908	-0.261	-0.261	0.000	0.000	0.000	0.000
36	A	53	ILE	0	0.002	-0.016	15.532	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	54	CYS	0	-0.026	0.020	12.113	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	55	ARG	1	0.919	0.947	12.026	0.130	0.130	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.739	0.842	13.361	0.156	0.156	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.083	-0.035	11.080	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	58	HIS	0	-0.130	-0.064	9.669	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.013	0.011	7.278	-0.421	-0.421	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.034	-0.043	7.338	0.242	0.242	0.000	0.000	0.000	0.000
44	A	61	CYS	0	-0.042	-0.036	9.248	0.008	0.008	0.000	0.000	0.000	0.000
45	A	62	THR	0	-0.024	-0.009	11.104	0.106	0.106	0.000	0.000	0.000	0.000
46	A	63	PHE	0	0.013	-0.001	13.462	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.865	-0.901	16.626	0.355	0.355	0.000	0.000	0.000	0.000
48	A	65	ALA	0	-0.006	-0.006	18.444	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	66	TYR	0	-0.045	-0.051	18.411	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	67	ILE	0	-0.002	-0.010	24.331	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	68	PHE	0	-0.026	-0.028	26.659	0.003	0.003	0.000	0.000	0.000	0.000
52	A	69	ASP	-1	-0.824	-0.923	26.975	0.053	0.053	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.821	-0.909	25.076	0.110	0.110	0.000	0.000	0.000	0.000
54	A	71	LEU	0	-0.051	-0.019	21.821	0.010	0.010	0.000	0.000	0.000	0.000
55	A	72	PHE	0	-0.027	-0.016	22.053	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	73	PRO	0	0.002	-0.004	22.982	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.084	0.057	19.930	0.006	0.006	0.000	0.000	0.000	0.000
58	A	75	LEU	0	0.008	0.017	16.977	0.016	0.016	0.000	0.000	0.000	0.000
59	A	76	LYS	1	0.768	0.894	18.185	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.077	-0.050	19.492	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.743	0.855	13.989	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.839	-0.904	14.282	0.271	0.271	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.031	-0.008	13.944	0.038	0.038	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.863	-0.922	9.927	0.112	0.112	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.033	-0.026	12.917	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.004	0.007	15.998	0.044	0.044	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.034	-0.010	19.433	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	85	ALA	0	0.022	0.019	21.457	0.020	0.020	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.005	0.011	24.792	0.006	0.006	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.024	0.009	24.474	0.003	0.003	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.031	-0.013	26.897	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	89	ILE	0	-0.019	0.006	26.881	0.006	0.006	0.000	0.000	0.000	0.000
73	A	90	THR	0	0.029	0.003	29.167	0.005	0.005	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.840	-0.931	30.749	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.872	-0.921	32.154	0.008	0.008	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.888	0.950	27.438	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.850	0.897	27.376	0.040	0.040	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.837	0.928	27.987	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	96	HIS	0	-0.007	0.000	25.985	0.008	0.008	0.000	0.000	0.000	0.000
80	A	97	PHE	0	-0.034	-0.001	21.571	0.011	0.011	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.043	-0.005	19.094	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	99	PHE	0	0.040	-0.006	21.995	0.009	0.009	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.015	-0.002	20.493	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	101	LEU	0	0.001	-0.002	22.341	0.018	0.018	0.000	0.000	0.000	0.000
85	A	102	PRO	0	-0.019	0.003	24.628	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	103	TYR	0	0.006	-0.011	23.508	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.011	0.011	26.651	0.004	0.004	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.794	-0.866	30.169	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.001	-0.008	31.886	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.086	-0.083	33.662	0.001	0.001	0.000	0.000	0.000	0.000
91	A	108	SER	0	0.015	0.006	36.529	0.002	0.002	0.000	0.000	0.000	0.000
92	A	109	GLN	0	-0.035	-0.050	38.618	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	110	TYR	0	-0.003	-0.016	41.456	0.004	0.004	0.000	0.000	0.000	0.000
94	A	111	ILE	0	-0.008	-0.006	41.720	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	112	THR	0	-0.010	-0.028	44.877	0.002	0.002	0.000	0.000	0.000	0.000
96	A	113	THR	0	0.059	0.006	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.014	-0.019	49.440	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.827	-0.888	51.993	0.012	0.012	0.000	0.000	0.000	0.000
99	A	116	SER	0	0.015	0.019	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	117	LYS	1	0.907	0.940	54.006	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	118	ILE	0	-0.015	0.015	50.974	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.070	-0.055	53.605	0.000	0.000	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.036	-0.033	53.453	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	121	PHE	0	0.021	-0.017	46.972	0.001	0.001	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.823	-0.900	51.521	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.758	-0.841	54.167	0.003	0.003	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.022	-0.003	47.983	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	HIS	0	0.027	0.018	51.737	0.002	0.002	0.000	0.000	0.000	0.000
109	A	126	GLY	0	-0.009	0.001	53.577	0.000	0.000	0.000	0.000	0.000	0.000
110	A	127	LYS	1	0.788	0.908	50.853	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	128	LYS	1	0.895	0.953	48.469	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	129	ILE	0	-0.022	-0.008	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.020	0.004	42.495	0.002	0.002	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.015	-0.005	37.561	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	132	ARG	1	0.942	0.985	28.528	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.810	0.888	32.568	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.082	0.048	31.272	0.004	0.004	0.000	0.000	0.000	0.000
118	A	135	THR	0	-0.054	-0.030	31.769	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.012	0.001	32.691	0.002	0.002	0.000	0.000	0.000	0.000
120	A	137	TYR	0	0.013	-0.041	34.028	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.034	0.027	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	139	ARG	1	0.864	0.916	38.018	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.029	0.038	40.266	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.048	0.026	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.010	-0.003	43.526	0.000	0.000	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.068	-0.039	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.775	-0.852	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	145	ASN	0	-0.062	-0.038	48.351	0.000	0.000	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.822	0.914	49.189	0.001	0.001	0.000	0.000	0.000	0.000
130	A	147	ASN	0	-0.034	-0.036	52.808	0.001	0.001	0.000	0.000	0.000	0.000
131	A	148	ASN	0	-0.018	-0.013	48.167	0.000	0.000	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.030	0.016	47.994	0.001	0.001	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.000	-0.001	41.546	0.000	0.000	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.042	-0.015	42.996	0.002	0.002	0.000	0.000	0.000	0.000
135	A	152	PHE	0	0.008	-0.009	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	TYR	0	0.018	0.015	38.049	0.002	0.002	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.843	-0.910	33.263	0.066	0.066	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.033	-0.011	31.824	0.002	0.002	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.008	-0.001	32.961	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	157	GLN	0	0.065	0.018	32.066	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.806	-0.907	36.511	0.054	0.054	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.041	0.002	37.320	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.006	0.008	37.850	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.007	0.023	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	162	GLY	0	0.029	0.000	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.042	-0.015	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.058	-0.054	44.548	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	165	ASN	0	-0.048	-0.014	46.376	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	166	ASN	0	-0.041	-0.023	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	167	GLN	0	0.013	0.018	46.604	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.090	-0.057	44.483	0.000	0.000	0.000	0.000	0.000	0.000
152	A	169	ASP	-1	-0.783	-0.881	47.882	0.015	0.015	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.011	-0.002	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.040	-0.019	40.993	0.002	0.002	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.034	-0.004	39.982	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	173	MET	0	-0.018	0.004	36.750	0.003	0.003	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.713	-0.813	32.870	0.002	0.002	0.000	0.000	0.000	0.000
158	A	175	TYR	0	0.004	-0.014	35.465	0.001	0.001	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.776	-0.877	33.932	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.050	0.041	34.008	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.016	-0.019	35.767	0.002	0.002	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.801	0.870	37.932	0.021	0.021	0.000	0.000	0.000	0.000
163	A	180	TYR	0	0.038	0.025	35.565	0.002	0.002	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.055	0.021	35.264	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	MET	0	-0.041	0.009	40.185	0.000	0.000	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.054	-0.028	40.888	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	184	SER	0	-0.008	-0.004	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.814	-0.865	41.158	0.027	0.027	0.000	0.000	0.000	0.000
169	A	186	PRO	0	0.011	-0.006	43.576	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.079	0.014	37.580	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.005	0.014	43.835	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	189	TYR	0	0.052	0.025	44.063	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.837	0.918	46.759	0.004	0.004	0.000	0.000	0.000	0.000
174	A	191	LEU	0	0.006	-0.004	49.994	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	192	ILE	0	-0.032	-0.002	50.251	0.000	0.000	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.030	0.032	51.870	0.001	0.001	0.000	0.000	0.000	0.000
177	A	194	LYS	1	0.843	0.901	46.463	0.003	0.003	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.835	0.917	43.996	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	196	TYR	0	-0.018	-0.030	42.622	0.001	0.001	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.770	0.881	47.088	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	198	LEU	0	0.016	-0.002	42.769	0.001	0.001	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.035	-0.007	46.495	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.032	0.006	47.408	0.000	0.000	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.915	0.958	46.134	0.017	0.017	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.883	0.965	38.505	0.031	0.031	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.054	-0.024	41.430	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	204	SER	0	0.014	0.023	38.048	0.000	0.000	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.004	-0.011	36.073	0.003	0.003	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.008	0.016	33.833	0.000	0.000	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.852	-0.917	31.435	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	208	GLY	0	0.035	0.013	30.563	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.065	-0.060	27.781	0.004	0.004	0.000	0.000	0.000	0.000
193	A	210	SER	0	-0.011	-0.030	24.396	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.013	0.025	17.902	0.014	0.014	0.000	0.000	0.000	0.000
195	A	212	MET	0	-0.039	-0.011	20.604	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.032	0.004	16.898	0.004	0.004	0.000	0.000	0.000	0.000
197	A	214	ASN	0	0.020	-0.013	17.195	0.013	0.013	0.000	0.000	0.000	0.000
198	A	215	PRO	0	0.019	-0.003	18.759	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	216	ASP	-1	-0.820	-0.904	16.828	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.013	0.008	13.077	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	218	PHE	0	0.028	0.001	15.648	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	219	VAL	0	-0.013	-0.007	12.646	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	220	LEU	0	0.002	0.001	11.175	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	221	ILE	0	0.060	0.028	13.807	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.915	0.954	17.522	0.205	0.205	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.929	0.978	10.022	1.011	1.011	0.000	0.000	0.000	0.000
207	A	224	ILE	0	0.058	0.029	14.961	0.007	0.007	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.037	0.012	17.693	0.031	0.031	0.000	0.000	0.000	0.000
209	A	226	LYS	1	0.798	0.897	17.692	0.416	0.416	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.003	0.010	15.939	0.020	0.020	0.000	0.000	0.000	0.000
211	A	228	LEU	0	0.016	0.006	19.506	0.021	0.021	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.038	0.025	22.518	0.011	0.011	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.842	-0.920	19.706	-0.348	-0.348	0.000	0.000	0.000	0.000
214	A	231	MET	0	-0.048	-0.014	20.956	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	232	GLU	-1	-0.938	-0.968	24.056	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.054	-0.023	26.359	0.011	0.011	0.000	0.000	0.000	0.000
217	A	234	ASP	-1	-0.788	-0.847	23.885	-0.196	-0.196	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.012	0.008	27.482	0.008	0.008	0.000	0.000	0.000	0.000
219	A	236	THR	0	-0.077	-0.072	22.970	0.015	0.015	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.044	-0.036	25.828	0.010	0.010	0.000	0.000	0.000	0.000
221	A	238	LEU	0	0.010	0.003	26.865	0.012	0.012	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.883	0.957	25.051	0.132	0.132	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.092	0.059	24.167	0.008	0.008	0.000	0.000	0.000	0.000
224	A	241	TYR	0	-0.012	-0.018	28.224	0.012	0.012	0.000	0.000	0.000	0.000
225	A	242	SER	0	-0.089	-0.062	30.625	0.008	0.008	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.946	-0.977	28.928	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.077	-0.054	26.900	0.011	0.011	0.000	0.000	0.000	0.000
228	A	245	PHE	0	-0.083	-0.037	29.823	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:SER)