FMO DATABASE

FMODB ID: R9J28

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	OptH
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	-2964427.132453
FMO2-HF: Nuclear repulsion	2871803.586596
FMO2-HF: Total energy	-92623.545857
FMO2-MP2: Total energy	-92892.34468

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.
-0.737	1.499	-0.027	-1.101	-1.107	-0.003

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 : -0.019 / q_NPA : -0.023

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	0.027	0.026	3.805	-1.576	0.616	-0.026	-1.100	-1.065	-0.003
4	A	21	LEU	0	0.007	0.018	5.980	-0.113	-0.069	-0.001	-0.001	-0.042	0.000
5	A	22	THR	0	0.040	0.036	9.254	0.023	0.023	0.000	0.000	0.000	0.000
6	A	23	ILE	0	-0.033	-0.035	12.117	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.061	0.037	15.422	0.011	0.011	0.000	0.000	0.000	0.000
8	A	25	THR	0	-0.001	-0.011	18.657	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	26	SER	0	-0.064	-0.067	21.873	0.013	0.013	0.000	0.000	0.000	0.000
10	A	27	LYS	1	0.947	0.970	25.006	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.023	-0.023	26.974	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.025	-0.015	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.001	0.056	30.537	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	31	PRO	0	0.008	-0.017	31.150	0.000	0.000	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.026	-0.003	27.257	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	33	GLU	-1	-0.714	-0.837	24.471	0.057	0.057	0.000	0.000	0.000	0.000
17	A	34	VAL	0	-0.039	-0.014	26.195	0.001	0.001	0.000	0.000	0.000	0.000
18	A	35	TRP	0	0.019	0.002	23.060	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	36	SER	0	-0.017	-0.014	25.784	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	37	GLY	0	0.028	0.012	26.023	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	38	ASN	0	-0.013	-0.030	21.373	0.004	0.004	0.000	0.000	0.000	0.000
22	A	39	ASN	0	-0.009	0.007	21.015	0.031	0.031	0.000	0.000	0.000	0.000
23	A	40	SER	0	-0.048	-0.021	23.018	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	41	SER	0	0.017	0.022	20.868	0.013	0.013	0.000	0.000	0.000	0.000
25	A	42	LEU	0	-0.010	-0.005	20.038	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	43	TYR	0	0.009	-0.005	22.976	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.032	0.007	25.086	0.009	0.009	0.000	0.000	0.000	0.000
28	A	45	PHE	0	0.037	0.016	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	46	ASP	-1	-0.729	-0.858	22.911	0.004	0.004	0.000	0.000	0.000	0.000
30	A	47	ILE	0	-0.069	-0.028	20.048	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.797	-0.885	19.890	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.031	-0.006	20.654	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	50	MET	0	0.017	0.004	16.196	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	51	GLN	0	0.029	0.013	15.019	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.791	-0.874	15.682	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	53	ILE	0	-0.005	-0.024	15.281	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	54	CYS	0	-0.028	-0.002	11.762	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	55	ARG	1	0.896	0.949	11.730	0.151	0.151	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.788	0.885	13.163	0.138	0.138	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.065	-0.018	10.820	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	58	HIS	0	-0.122	-0.050	9.001	-0.254	-0.254	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.013	-0.003	7.100	-0.497	-0.497	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.078	-0.038	7.042	0.263	0.263	0.000	0.000	0.000	0.000
44	A	61	CYS	0	0.039	0.007	8.911	0.126	0.126	0.000	0.000	0.000	0.000
45	A	62	THR	0	-0.068	-0.021	10.685	0.011	0.011	0.000	0.000	0.000	0.000
46	A	63	PHE	0	-0.003	-0.007	13.116	0.001	0.001	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.875	-0.937	16.511	0.430	0.430	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.001	-0.010	18.417	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	66	TYR	0	-0.014	0.001	18.104	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	67	ILE	0	-0.011	-0.014	24.324	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	68	PHE	0	-0.015	-0.032	27.050	0.005	0.005	0.000	0.000	0.000	0.000
52	A	69	ASP	-1	-0.860	-0.955	26.992	0.089	0.089	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.862	-0.924	25.450	0.135	0.135	0.000	0.000	0.000	0.000
54	A	71	LEU	0	-0.052	-0.027	21.722	0.015	0.015	0.000	0.000	0.000	0.000
55	A	72	PHE	0	-0.039	-0.025	22.246	0.007	0.007	0.000	0.000	0.000	0.000
56	A	73	PRO	0	-0.035	-0.017	23.072	0.005	0.005	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.100	0.060	20.024	0.012	0.012	0.000	0.000	0.000	0.000
58	A	75	LEU	0	-0.005	0.027	17.092	0.027	0.027	0.000	0.000	0.000	0.000
59	A	76	LYS	1	0.885	0.966	18.268	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.062	-0.025	19.515	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.776	0.872	14.217	-0.192	-0.192	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.861	-0.919	14.319	0.338	0.338	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.017	-0.008	13.957	0.045	0.045	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.887	-0.939	9.867	0.564	0.564	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.037	-0.033	12.950	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.028	0.020	15.852	0.037	0.037	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.040	-0.011	19.293	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	85	ALA	0	0.038	0.009	21.490	0.014	0.014	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.022	0.010	24.867	0.002	0.002	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.045	-0.017	24.865	0.000	0.000	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.026	-0.006	26.994	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	89	ILE	0	-0.018	0.015	27.051	0.007	0.007	0.000	0.000	0.000	0.000
73	A	90	THR	0	0.019	-0.001	29.386	0.000	0.000	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.837	-0.941	30.759	0.008	0.008	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.955	-0.984	31.934	0.038	0.038	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.901	0.955	27.598	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.967	0.990	27.198	0.011	0.011	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.891	0.962	27.898	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	96	HIS	0	-0.060	-0.029	25.842	0.009	0.009	0.000	0.000	0.000	0.000
80	A	97	PHE	0	-0.041	-0.014	21.585	0.012	0.012	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.041	0.000	18.837	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	99	PHE	0	0.020	-0.013	21.926	0.012	0.012	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.002	0.007	20.344	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.030	-0.013	22.152	0.012	0.012	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.000	0.007	24.535	0.000	0.000	0.000	0.000	0.000	0.000
86	A	103	TYR	0	0.007	-0.020	23.607	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.020	-0.001	26.626	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.880	-0.921	30.017	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.024	-0.028	31.966	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.080	-0.060	33.822	0.000	0.000	0.000	0.000	0.000	0.000
91	A	108	SER	0	0.024	0.003	36.734	0.001	0.001	0.000	0.000	0.000	0.000
92	A	109	GLN	0	-0.034	-0.041	38.765	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	110	TYR	0	-0.008	-0.005	41.571	0.004	0.004	0.000	0.000	0.000	0.000
94	A	111	ILE	0	-0.003	-0.003	41.821	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	112	THR	0	-0.002	-0.026	44.870	0.002	0.002	0.000	0.000	0.000	0.000
96	A	113	THR	0	0.060	0.025	47.509	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.022	-0.037	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.944	-0.958	51.662	0.015	0.015	0.000	0.000	0.000	0.000
99	A	116	SER	0	0.036	0.041	52.183	0.000	0.000	0.000	0.000	0.000	0.000
100	A	117	LYS	1	0.944	0.944	54.145	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	118	ILE	0	-0.001	0.019	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.073	-0.048	53.451	0.000	0.000	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.029	-0.013	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	121	PHE	0	0.002	-0.026	46.615	0.001	0.001	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.897	-0.955	51.600	0.007	0.007	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.787	-0.884	54.581	0.008	0.008	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.055	-0.036	48.240	0.001	0.001	0.000	0.000	0.000	0.000
108	A	125	HIS	0	0.014	0.020	51.920	0.002	0.002	0.000	0.000	0.000	0.000
109	A	126	GLY	0	0.001	-0.004	53.659	0.000	0.000	0.000	0.000	0.000	0.000
110	A	127	LYS	1	0.838	0.944	50.865	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	128	LYS	1	0.894	0.940	48.768	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	129	ILE	0	0.005	-0.004	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.008	-0.002	42.756	0.002	0.002	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.029	-0.009	37.702	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	132	ARG	1	0.974	1.002	29.027	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.917	0.944	33.783	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.092	0.047	31.362	0.005	0.005	0.000	0.000	0.000	0.000
118	A	135	THR	0	-0.055	-0.017	31.507	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	136	PRO	0	-0.007	-0.003	32.804	0.001	0.001	0.000	0.000	0.000	0.000
120	A	137	TYR	0	0.038	-0.044	34.290	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.031	0.030	38.305	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	139	ARG	1	0.875	0.928	37.688	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.055	0.045	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.038	0.028	41.745	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.013	-0.013	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.085	-0.034	44.034	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.846	-0.920	45.473	0.011	0.011	0.000	0.000	0.000	0.000
128	A	145	ASN	0	-0.084	-0.037	48.331	0.001	0.001	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.915	0.973	49.192	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	147	ASN	0	-0.028	-0.027	52.702	0.001	0.001	0.000	0.000	0.000	0.000
131	A	148	ASN	0	0.010	0.014	48.527	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.015	-0.003	48.132	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.004	0.003	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.021	0.000	42.843	0.002	0.002	0.000	0.000	0.000	0.000
135	A	152	PHE	0	-0.019	-0.024	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	TYR	0	0.023	0.019	38.120	0.001	0.001	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.899	-0.945	33.427	0.086	0.086	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.027	-0.003	32.551	0.004	0.004	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.013	0.002	33.069	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	157	GLN	0	0.076	0.014	32.408	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.846	-0.917	37.148	0.060	0.060	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.049	-0.004	37.371	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.007	-0.001	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.005	0.011	41.238	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	162	GLY	0	0.029	-0.004	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.038	-0.001	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.027	-0.012	44.963	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	165	ASN	0	-0.049	-0.020	46.966	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	166	ASN	0	-0.029	-0.009	49.103	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	167	GLN	0	-0.029	-0.013	46.788	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.089	-0.049	44.713	0.001	0.001	0.000	0.000	0.000	0.000
152	A	169	ASP	-1	-0.782	-0.869	48.006	0.020	0.020	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.027	-0.018	46.886	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.015	0.004	40.875	0.002	0.002	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.018	0.014	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	173	MET	0	-0.027	-0.006	36.890	0.004	0.004	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.731	-0.838	32.662	0.022	0.022	0.000	0.000	0.000	0.000
158	A	175	TYR	0	0.003	-0.023	35.713	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.850	-0.943	33.647	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.024	0.029	34.094	0.000	0.000	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.006	-0.019	35.636	0.001	0.001	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.905	0.944	38.554	0.010	0.010	0.000	0.000	0.000	0.000
163	A	180	TYR	0	0.029	0.028	34.672	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.063	0.026	35.488	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	182	MET	0	-0.079	-0.021	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.091	-0.041	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	184	SER	0	-0.015	-0.009	38.402	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.900	-0.907	40.586	0.028	0.028	0.000	0.000	0.000	0.000
169	A	186	PRO	0	-0.009	-0.030	42.941	0.000	0.000	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.116	0.028	37.850	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	ALA	0	-0.010	0.006	43.651	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	189	TYR	0	0.018	0.013	43.564	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.892	0.949	46.600	0.006	0.006	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.011	-0.014	49.607	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	192	ILE	0	-0.011	0.005	49.491	0.000	0.000	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.036	0.031	51.241	0.001	0.001	0.000	0.000	0.000	0.000
177	A	194	LYS	1	0.891	0.930	46.647	0.001	0.001	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.961	1.000	44.260	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	196	TYR	0	-0.032	-0.029	42.527	0.001	0.001	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.843	0.923	46.868	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.006	-0.012	43.229	0.002	0.002	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.026	-0.001	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.021	0.006	47.318	0.000	0.000	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.925	0.958	46.310	0.007	0.007	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.990	1.015	39.181	0.018	0.018	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.050	-0.035	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	204	SER	0	0.030	0.044	38.623	0.001	0.001	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.003	-0.009	35.762	0.003	0.003	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.001	0.011	33.948	0.000	0.000	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.959	-0.981	31.613	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	208	GLY	0	0.036	0.013	30.681	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.053	-0.031	27.469	0.005	0.005	0.000	0.000	0.000	0.000
193	A	210	SER	0	-0.012	-0.024	23.991	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.027	0.026	17.859	0.014	0.014	0.000	0.000	0.000	0.000
195	A	212	MET	0	-0.043	-0.015	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.031	-0.003	16.804	0.015	0.015	0.000	0.000	0.000	0.000
197	A	214	ASN	0	0.016	-0.014	16.754	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	215	PRO	0	0.028	-0.008	18.572	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	216	ASP	-1	-0.891	-0.935	16.531	0.109	0.109	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.043	0.014	12.856	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	218	PHE	0	0.031	0.004	15.786	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	219	VAL	0	-0.015	-0.007	12.942	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	220	LEU	0	0.003	-0.023	11.062	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	221	ILE	0	0.076	0.044	13.868	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.933	0.962	17.396	0.117	0.117	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.883	0.962	10.121	0.673	0.673	0.000	0.000	0.000	0.000
207	A	224	ILE	0	0.083	0.044	14.683	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.044	0.020	17.346	0.021	0.021	0.000	0.000	0.000	0.000
209	A	226	LYS	1	0.927	0.965	17.277	0.343	0.343	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.025	0.030	15.933	0.011	0.011	0.000	0.000	0.000	0.000
211	A	228	LEU	0	0.004	-0.009	19.451	0.014	0.014	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.002	0.008	22.289	0.010	0.010	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.960	-0.990	19.638	-0.310	-0.310	0.000	0.000	0.000	0.000
214	A	231	MET	0	-0.053	-0.013	20.958	0.000	0.000	0.000	0.000	0.000	0.000
215	A	232	GLU	-1	-0.944	-0.972	24.088	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.053	-0.022	26.797	0.009	0.009	0.000	0.000	0.000	0.000
217	A	234	ASP	-1	-0.808	-0.865	23.952	-0.187	-0.187	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.001	-0.004	27.550	0.002	0.002	0.000	0.000	0.000	0.000
219	A	236	THR	0	-0.127	-0.110	22.692	0.007	0.007	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.025	-0.025	25.753	0.010	0.010	0.000	0.000	0.000	0.000
221	A	238	LEU	0	0.003	0.006	26.787	0.012	0.012	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.934	0.975	25.240	0.129	0.129	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.067	0.049	23.910	0.007	0.007	0.000	0.000	0.000	0.000
224	A	241	TYR	0	0.002	-0.012	27.900	0.012	0.012	0.000	0.000	0.000	0.000
225	A	242	SER	0	-0.104	-0.060	30.174	0.007	0.007	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.942	-0.970	28.351	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.091	-0.059	26.409	0.011	0.011	0.000	0.000	0.000	0.000
228	A	245	PHE	0	-0.078	-0.041	29.901	0.005	0.005	0.000	0.000	0.000	0.000

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