FMO DATABASE

FMODB ID: QY36Y

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	OptHSide
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	-2965093.647183
FMO2-HF: Nuclear repulsion	2872468.680744
FMO2-HF: Total energy	-92624.966439
FMO2-MP2: Total energy	-92893.669238

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.
0.535	2.714	-0.026	-1.058	-1.093	-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 : -0.021 / q_NPA : -0.027

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	0.029	0.052	3.805	-1.208	0.926	-0.025	-1.057	-1.051	-0.003
4	A	21	LEU	0	-0.005	0.009	5.980	-0.179	-0.134	-0.001	-0.001	-0.042	0.000
5	A	22	THR	0	0.013	0.013	9.220	0.148	0.148	0.000	0.000	0.000	0.000
6	A	23	ILE	0	-0.028	-0.027	12.077	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.068	0.044	15.387	0.023	0.023	0.000	0.000	0.000	0.000
8	A	25	THR	0	-0.029	-0.043	18.620	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	26	SER	0	-0.054	-0.064	21.836	0.014	0.014	0.000	0.000	0.000	0.000
10	A	27	LYS	1	0.931	0.968	25.006	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.022	-0.023	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.010	-0.010	29.610	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.015	0.058	30.537	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	31	PRO	0	-0.002	-0.020	31.157	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.026	-0.005	27.252	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	33	GLU	-1	-0.722	-0.836	24.555	0.159	0.159	0.000	0.000	0.000	0.000
17	A	34	VAL	0	-0.039	-0.013	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	35	TRP	0	0.013	-0.007	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	36	SER	0	-0.023	-0.018	25.785	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	37	GLY	0	0.027	0.016	26.023	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	38	ASN	0	0.013	-0.014	21.400	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	39	ASN	0	-0.023	0.002	21.015	0.064	0.064	0.000	0.000	0.000	0.000
23	A	40	SER	0	-0.043	-0.021	23.024	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	41	SER	0	0.025	0.028	20.807	0.019	0.019	0.000	0.000	0.000	0.000
25	A	42	LEU	0	-0.014	-0.007	20.150	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	43	TYR	0	0.016	-0.006	22.930	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.033	0.009	25.057	0.002	0.002	0.000	0.000	0.000	0.000
28	A	45	PHE	0	0.034	0.015	24.887	0.002	0.002	0.000	0.000	0.000	0.000
29	A	46	ASP	-1	-0.752	-0.884	23.005	0.085	0.085	0.000	0.000	0.000	0.000
30	A	47	ILE	0	-0.075	-0.025	20.064	0.007	0.007	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.799	-0.890	19.836	0.125	0.125	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.029	-0.006	20.598	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	50	MET	0	0.026	0.008	16.210	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	51	GLN	0	0.023	0.011	14.851	0.004	0.004	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.751	-0.860	15.626	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	53	ILE	0	-0.013	-0.025	15.405	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	54	CYS	0	-0.030	-0.005	11.748	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	55	ARG	1	0.916	0.955	11.673	0.009	0.009	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.740	0.847	13.112	0.057	0.057	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.060	-0.020	10.806	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	58	HIS	0	-0.141	-0.064	9.197	-0.313	-0.313	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.017	-0.001	7.042	-0.380	-0.380	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.046	-0.042	6.986	0.135	0.135	0.000	0.000	0.000	0.000
44	A	61	CYS	0	-0.015	-0.015	8.860	0.108	0.108	0.000	0.000	0.000	0.000
45	A	62	THR	0	-0.033	-0.011	10.663	0.035	0.035	0.000	0.000	0.000	0.000
46	A	63	PHE	0	0.010	-0.006	13.116	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.863	-0.907	16.511	0.642	0.642	0.000	0.000	0.000	0.000
48	A	65	ALA	0	-0.002	-0.006	18.417	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	66	TYR	0	-0.042	-0.043	18.267	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	67	ILE	0	-0.010	-0.008	24.282	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	68	PHE	0	-0.010	-0.026	27.014	0.004	0.004	0.000	0.000	0.000	0.000
52	A	69	ASP	-1	-0.840	-0.933	26.960	0.127	0.127	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.852	-0.927	25.413	0.201	0.201	0.000	0.000	0.000	0.000
54	A	71	LEU	0	-0.048	-0.024	21.812	0.017	0.017	0.000	0.000	0.000	0.000
55	A	72	PHE	0	-0.035	-0.025	22.219	0.005	0.005	0.000	0.000	0.000	0.000
56	A	73	PRO	0	-0.010	-0.010	23.051	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.087	0.062	20.031	0.007	0.007	0.000	0.000	0.000	0.000
58	A	75	LEU	0	-0.008	0.016	17.073	0.028	0.028	0.000	0.000	0.000	0.000
59	A	76	LYS	1	0.808	0.927	18.251	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.078	-0.040	19.496	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.765	0.860	14.118	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.843	-0.900	14.294	0.448	0.448	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.022	-0.010	13.918	0.080	0.080	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.877	-0.923	9.973	0.716	0.716	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.037	-0.030	12.928	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.026	0.016	15.830	0.056	0.056	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.043	-0.010	19.267	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	85	ALA	0	0.052	0.026	21.462	0.025	0.025	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.012	0.010	24.837	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.045	-0.016	24.833	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.036	-0.010	26.966	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	89	ILE	0	-0.027	0.010	26.974	0.005	0.005	0.000	0.000	0.000	0.000
73	A	90	THR	0	0.033	0.006	29.375	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.806	-0.924	30.752	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.940	-0.948	31.930	0.042	0.042	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.931	0.962	27.583	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.827	0.899	27.199	0.015	0.015	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.890	0.965	27.898	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	96	HIS	0	-0.037	-0.018	25.794	0.006	0.006	0.000	0.000	0.000	0.000
80	A	97	PHE	0	-0.007	-0.009	21.501	0.012	0.012	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.029	0.008	18.920	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	99	PHE	0	0.029	-0.011	21.920	0.019	0.019	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.008	0.015	20.297	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.018	0.000	22.149	0.011	0.011	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.000	0.002	24.529	0.007	0.007	0.000	0.000	0.000	0.000
86	A	103	TYR	0	0.021	0.001	23.587	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.022	0.005	26.626	0.005	0.005	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.806	-0.872	30.016	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	SER	0	0.003	-0.004	31.923	0.005	0.005	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.087	-0.076	33.804	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	108	SER	0	0.020	-0.010	36.710	0.005	0.005	0.000	0.000	0.000	0.000
92	A	109	GLN	0	-0.038	-0.038	38.741	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	110	TYR	0	-0.005	-0.011	41.544	0.006	0.006	0.000	0.000	0.000	0.000
94	A	111	ILE	0	-0.011	-0.007	41.663	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	112	THR	0	0.001	-0.024	44.838	0.002	0.002	0.000	0.000	0.000	0.000
96	A	113	THR	0	0.058	0.010	47.488	0.000	0.000	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.001	-0.024	49.197	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.892	-0.915	51.662	0.044	0.044	0.000	0.000	0.000	0.000
99	A	116	SER	0	0.029	0.032	52.120	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	117	LYS	1	0.946	0.957	54.145	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	118	ILE	0	-0.017	0.013	51.187	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.054	-0.038	53.418	0.001	0.001	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.042	-0.031	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	121	PHE	0	0.014	-0.017	46.758	0.001	0.001	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.876	-0.947	51.575	0.020	0.020	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.768	-0.861	54.389	0.026	0.026	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.046	-0.017	48.243	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	HIS	0	0.028	0.024	51.893	0.003	0.003	0.000	0.000	0.000	0.000
109	A	126	GLY	0	0.012	0.002	53.628	0.000	0.000	0.000	0.000	0.000	0.000
110	A	127	LYS	1	0.767	0.901	51.010	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	128	LYS	1	0.901	0.953	48.680	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	129	ILE	0	-0.005	-0.012	43.590	0.000	0.000	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.010	-0.001	42.721	0.002	0.002	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.018	-0.013	37.692	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	132	ARG	1	0.974	1.001	29.018	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.816	0.882	32.761	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.105	0.057	31.335	0.009	0.009	0.000	0.000	0.000	0.000
118	A	135	THR	0	-0.078	-0.035	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.001	-0.001	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	137	TYR	0	0.037	-0.033	34.074	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.041	0.037	38.281	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	139	ARG	1	0.845	0.884	37.639	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.047	0.047	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.039	0.024	41.725	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.011	-0.011	43.806	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.079	-0.030	44.030	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.799	-0.874	45.401	0.027	0.027	0.000	0.000	0.000	0.000
128	A	145	ASN	0	-0.109	-0.050	48.312	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.902	0.948	48.897	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	147	ASN	0	-0.032	-0.021	52.680	0.002	0.002	0.000	0.000	0.000	0.000
131	A	148	ASN	0	0.003	0.000	48.406	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.032	0.018	48.126	0.002	0.002	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.004	-0.001	41.804	0.000	0.000	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.034	-0.009	42.948	0.001	0.001	0.000	0.000	0.000	0.000
135	A	152	PHE	0	-0.004	-0.017	37.711	0.000	0.000	0.000	0.000	0.000	0.000
136	A	153	TYR	0	0.026	0.022	38.135	0.001	0.001	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.838	-0.905	33.414	0.132	0.132	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.016	0.005	32.316	0.009	0.009	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.003	-0.001	33.117	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	157	GLN	0	0.068	0.012	32.251	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.832	-0.918	37.148	0.114	0.114	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.051	-0.004	37.426	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.011	0.001	37.962	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.007	0.015	41.242	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	162	GLY	0	0.031	0.002	42.914	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.042	-0.004	44.165	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.027	-0.023	44.804	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	165	ASN	0	-0.065	-0.032	46.971	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	166	ASN	0	-0.041	-0.016	49.098	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	167	GLN	0	-0.011	-0.001	46.764	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.087	-0.055	44.561	0.000	0.000	0.000	0.000	0.000	0.000
152	A	169	ASP	-1	-0.798	-0.885	47.970	0.044	0.044	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.019	-0.013	46.890	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.016	0.004	40.906	0.003	0.003	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.021	0.012	40.007	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	173	MET	0	-0.024	-0.003	36.838	0.006	0.006	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.723	-0.829	32.916	0.067	0.067	0.000	0.000	0.000	0.000
158	A	175	TYR	0	0.016	-0.016	35.685	0.001	0.001	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.779	-0.882	33.856	0.033	0.033	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.037	0.032	34.030	0.003	0.003	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.013	-0.019	35.636	0.002	0.002	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.820	0.875	38.044	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	180	TYR	0	0.030	0.025	34.982	0.001	0.001	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.070	0.032	35.330	0.000	0.000	0.000	0.000	0.000	0.000
165	A	182	MET	0	-0.041	0.011	39.834	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.078	-0.040	40.739	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	184	SER	0	-0.009	-0.009	38.385	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.839	-0.863	40.586	0.079	0.079	0.000	0.000	0.000	0.000
169	A	186	PRO	0	-0.004	-0.026	42.941	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.094	0.017	37.503	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	188	ALA	0	-0.005	0.010	43.619	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	189	TYR	0	0.031	0.017	43.477	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.878	0.945	46.369	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.004	-0.006	49.690	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	192	ILE	0	-0.017	-0.004	49.555	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.036	0.031	51.218	0.000	0.000	0.000	0.000	0.000	0.000
177	A	194	LYS	1	0.842	0.901	46.144	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.882	0.951	43.943	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	196	TYR	0	-0.018	-0.025	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.787	0.880	46.868	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.003	-0.009	42.948	0.002	0.002	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.026	0.000	46.726	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.025	0.007	47.290	0.000	0.000	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.921	0.961	46.222	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.883	0.966	38.499	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.045	-0.033	41.423	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	204	SER	0	0.008	0.030	38.581	0.002	0.002	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.012	-0.007	35.984	0.001	0.001	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.011	0.009	33.928	0.003	0.003	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.865	-0.918	31.544	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	208	GLY	0	0.045	0.015	30.671	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.083	-0.062	27.510	0.003	0.003	0.000	0.000	0.000	0.000
193	A	210	SER	0	-0.011	-0.030	24.166	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.026	0.025	17.812	0.021	0.021	0.000	0.000	0.000	0.000
195	A	212	MET	0	-0.044	-0.013	20.829	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.019	-0.007	16.831	0.028	0.028	0.000	0.000	0.000	0.000
197	A	214	ASN	0	0.009	-0.017	16.742	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	215	PRO	0	0.024	-0.008	18.574	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	216	ASP	-1	-0.862	-0.917	17.093	0.023	0.023	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.009	0.004	12.911	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	218	PHE	0	0.036	0.005	15.795	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	219	VAL	0	-0.019	-0.009	13.141	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	220	LEU	0	0.011	-0.005	10.952	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	221	ILE	0	0.075	0.037	13.878	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.928	0.963	17.401	0.234	0.234	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.918	0.970	10.133	0.934	0.934	0.000	0.000	0.000	0.000
207	A	224	ILE	0	0.067	0.033	14.532	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.033	0.016	17.346	0.040	0.040	0.000	0.000	0.000	0.000
209	A	226	LYS	1	0.847	0.920	17.914	0.404	0.404	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.001	0.015	16.040	0.016	0.016	0.000	0.000	0.000	0.000
211	A	228	LEU	0	0.029	0.005	19.451	0.023	0.023	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.006	0.010	22.289	0.011	0.011	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.885	-0.945	19.805	-0.323	-0.323	0.000	0.000	0.000	0.000
214	A	231	MET	0	-0.045	-0.010	20.846	0.006	0.006	0.000	0.000	0.000	0.000
215	A	232	GLU	-1	-0.947	-0.970	24.085	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.060	-0.025	26.771	0.008	0.008	0.000	0.000	0.000	0.000
217	A	234	ASP	-1	-0.786	-0.856	23.896	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.008	0.002	27.612	0.006	0.006	0.000	0.000	0.000	0.000
219	A	236	THR	0	-0.093	-0.074	22.604	0.018	0.018	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.036	-0.032	25.801	0.015	0.015	0.000	0.000	0.000	0.000
221	A	238	LEU	0	0.004	0.003	26.730	0.013	0.013	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.919	0.973	24.822	0.055	0.055	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.068	0.038	23.774	0.007	0.007	0.000	0.000	0.000	0.000
224	A	241	TYR	0	0.014	-0.008	27.844	0.012	0.012	0.000	0.000	0.000	0.000
225	A	242	SER	0	-0.100	-0.054	30.116	0.005	0.005	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.953	-0.968	28.498	0.026	0.026	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.104	-0.064	26.458	0.010	0.010	0.000	0.000	0.000	0.000
228	A	245	PHE	0	-0.069	-0.036	29.856	0.003	0.003	0.000	0.000	0.000	0.000

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