FMO DATABASE

FMODB ID: R5VG8

Calculation Name: 1YXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXY

Chain ID: A

ChEMBL ID:

UniProt ID: P65522

Base Structure: X-ray

Registration Date: 2023-06-19

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2698116.732608
FMO2-HF: Nuclear repulsion	2611329.904743
FMO2-HF: Total energy	-86786.827865
FMO2-MP2: Total energy	-87038.463204

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-147.791	-142.729	6.661	-4.552	-7.167	-0.046

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.930 / q_NPA : 0.962

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	6	THR	0	0.075	0.022	3.822	-1.916	-0.561	-0.012	-0.567	-0.775	0.003
4	A	7	LYS	1	0.987	0.983	6.218	19.843	19.843	0.000	0.000	0.000	0.000
5	A	8	GLU	-1	-0.945	-0.965	8.720	-16.737	-16.737	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.971	0.977	7.881	21.631	21.631	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.005	0.010	6.686	0.683	0.683	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.024	-0.024	8.888	1.130	1.130	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.994	-0.989	12.349	-15.648	-15.648	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.052	-0.025	10.714	0.834	0.834	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.037	-0.031	10.831	0.621	0.621	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.984	0.994	14.121	13.375	13.375	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.045	-0.013	17.199	0.188	0.188	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.026	0.025	18.496	0.456	0.456	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.043	-0.022	19.296	0.122	0.122	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.005	0.008	13.880	-0.433	-0.433	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.045	0.010	16.817	0.635	0.635	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.010	0.005	17.449	-0.940	-0.940	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.065	-0.007	18.348	0.935	0.935	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.026	-0.003	19.260	-0.388	-0.388	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.071	0.026	21.784	0.556	0.556	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.041	-0.017	23.391	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.037	0.005	25.368	0.372	0.372	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.023	0.017	28.549	0.124	0.124	0.000	0.000	0.000	0.000
25	A	28	GLH	0	-0.030	-0.096	27.001	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.001	-0.006	30.785	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.004	-0.004	27.094	0.086	0.086	0.000	0.000	0.000	0.000
28	A	31	TYR	0	-0.010	0.009	24.603	-0.355	-0.355	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.022	0.021	26.407	0.492	0.492	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.898	-0.954	25.961	-10.634	-10.634	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.060	-0.039	26.078	-0.399	-0.399	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.008	0.019	23.171	-0.352	-0.352	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.032	-0.011	22.527	0.590	0.590	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.040	-0.021	23.841	0.248	0.248	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.002	-0.004	19.903	0.056	0.056	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.049	0.033	18.606	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.001	0.000	19.616	0.018	0.018	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.019	-0.004	21.507	0.359	0.359	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.048	0.011	16.677	0.093	0.093	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.912	0.962	18.673	12.079	12.079	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.003	0.000	20.114	0.178	0.178	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.005	0.000	19.000	0.250	0.250	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.054	0.028	16.161	-0.803	-0.803	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.963	-0.983	18.679	-11.572	-11.572	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.058	-0.019	22.068	0.400	0.400	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.014	0.003	20.197	0.347	0.347	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.079	-0.030	17.826	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.021	0.013	14.596	-0.401	-0.401	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.041	0.008	12.643	-1.250	-1.250	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.020	0.005	12.504	1.240	1.240	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.773	0.884	12.745	14.715	14.715	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.016	0.001	14.359	1.048	1.048	0.000	0.000	0.000	0.000
53	A	56	ASN	0	0.102	0.037	15.258	-1.138	-1.138	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.034	-0.011	16.420	0.548	0.548	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.073	0.018	13.128	-0.552	-0.552	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.786	0.887	14.733	13.205	13.205	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.808	-0.901	17.169	-15.192	-15.192	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.027	-0.006	10.803	-0.242	-0.242	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.952	0.977	11.331	24.709	24.709	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.857	-0.922	13.911	-14.720	-14.720	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.013	-0.015	13.322	0.535	0.535	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.026	-0.037	7.732	1.593	1.593	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.046	-0.003	12.044	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.094	-0.048	14.924	0.902	0.902	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.061	-0.032	12.639	0.648	0.648	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.873	-0.925	10.073	-22.845	-22.845	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.088	-0.035	9.419	-0.832	-0.832	0.000	0.000	0.000	0.000
68	A	71	PRO	0	-0.025	-0.001	7.602	-1.486	-1.486	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.011	-0.010	8.013	1.441	1.441	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.017	-0.010	8.381	-1.937	-1.937	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.018	-0.007	10.437	1.389	1.389	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.044	-0.021	12.124	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.007	-0.010	13.755	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.832	0.928	16.947	13.887	13.887	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.876	0.940	20.648	13.943	13.943	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.861	-0.924	22.550	-11.578	-11.578	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.111	-0.103	20.286	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.034	0.044	26.336	0.129	0.129	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.052	-0.049	30.093	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.016	0.009	28.062	0.005	0.005	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.897	-0.957	28.893	-9.954	-9.954	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.058	-0.011	23.428	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.069	0.027	23.219	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.051	-0.022	17.905	-0.448	-0.448	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.019	-0.028	14.164	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.022	0.023	17.399	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.011	-0.020	18.779	0.326	0.326	0.000	0.000	0.000	0.000
88	A	91	MET	0	0.045	0.002	14.031	-1.351	-1.351	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.016	0.028	14.573	-1.530	-1.530	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.758	-0.833	14.763	-17.554	-17.554	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.025	0.008	10.934	-1.598	-1.598	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.771	-0.863	10.220	-26.436	-26.436	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.051	-0.032	9.718	-2.267	-2.267	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.028	-0.015	9.598	-1.633	-1.633	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.030	0.022	6.037	-3.459	-3.459	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.067	-0.030	4.983	-9.679	-9.600	-0.001	-0.001	-0.076	0.000
97	A	100	LEU	0	-0.058	-0.028	6.721	-0.616	-0.616	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.044	-0.013	2.223	-27.368	-26.016	6.629	-3.397	-4.584	-0.046
99	A	102	ILE	0	0.032	0.030	3.900	4.336	4.551	-0.001	-0.010	-0.204	0.000
100	A	103	ALA	0	0.007	-0.001	3.486	-4.163	-3.698	0.007	-0.083	-0.389	0.000
101	A	104	VAL	0	-0.021	-0.009	4.570	-1.195	-1.095	-0.001	-0.006	-0.093	0.000
102	A	105	ILE	0	0.019	0.030	7.479	0.797	0.797	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.003	0.002	10.062	0.818	0.818	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.006	-0.006	12.381	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.783	-0.849	16.482	-12.509	-12.509	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.053	-0.030	18.146	-0.488	-0.488	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.038	-0.034	20.924	0.602	0.602	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.900	0.941	24.597	9.537	9.537	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.796	0.890	25.358	11.697	11.697	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.865	-0.922	27.178	-10.233	-10.233	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.820	0.882	19.785	14.395	14.395	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.035	-0.020	24.910	0.059	0.059	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.814	-0.887	21.448	-13.934	-13.934	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.021	-0.004	24.848	0.042	0.042	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.065	-0.015	21.075	0.217	0.217	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.775	-0.848	24.826	-12.209	-12.209	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.044	0.006	20.009	-0.513	-0.513	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.019	0.008	20.478	-0.770	-0.770	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.075	-0.097	20.004	-0.705	-0.705	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.011	0.014	16.487	-0.758	-0.758	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.021	0.010	15.298	-1.105	-1.105	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.946	0.974	15.018	12.677	12.677	0.000	0.000	0.000	0.000
123	A	126	GLN	0	-0.011	0.000	15.625	-1.214	-1.214	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.021	-0.007	11.120	-1.239	-1.239	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.832	0.897	8.765	23.770	23.770	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.950	-0.964	11.228	-20.294	-20.294	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.794	0.903	10.683	22.491	22.491	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.085	-0.086	6.539	-3.386	-3.386	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.061	0.042	7.711	-1.481	-1.481	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.096	-0.056	3.386	2.435	2.703	0.011	-0.055	-0.224	0.000
131	A	134	GLN	0	-0.062	-0.018	3.414	-12.442	-11.270	0.030	-0.426	-0.775	-0.003
132	A	135	LEU	0	-0.028	-0.007	5.197	5.221	5.277	-0.001	-0.007	-0.047	0.000
133	A	136	LEU	0	0.013	-0.006	7.153	-0.711	-0.711	0.000	0.000	0.000	0.000
134	A	137	MET	0	-0.024	-0.016	10.475	0.926	0.926	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.028	0.005	13.179	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.779	-0.870	16.814	-15.344	-15.344	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.045	-0.022	19.144	0.302	0.302	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.042	-0.052	22.437	0.295	0.295	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.001	-0.012	26.014	0.437	0.437	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.065	0.004	25.864	-0.349	-0.349	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.901	-0.953	26.121	-10.545	-10.545	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.677	-0.798	24.193	-11.480	-11.480	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.025	0.016	21.783	-0.547	-0.547	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.013	-0.007	21.663	-0.524	-0.524	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.000	0.002	23.178	-0.358	-0.358	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.018	-0.001	18.720	-0.426	-0.426	0.000	0.000	0.000	0.000
147	A	150	HIS	0	0.000	-0.004	18.174	-1.080	-1.080	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.043	-0.025	18.971	-0.529	-0.529	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.063	-0.018	19.169	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.000	0.002	15.906	-0.606	-0.606	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.052	-0.015	13.843	-1.409	-1.409	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.820	-0.891	10.152	-23.791	-23.791	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.014	-0.030	9.021	0.830	0.830	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.019	0.023	14.158	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.058	0.028	17.567	0.191	0.191	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.017	-0.026	18.639	0.185	0.185	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.046	-0.016	20.004	0.747	0.747	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.000	-0.002	22.203	0.336	0.336	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.062	-0.046	24.668	0.491	0.491	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.030	-0.013	27.287	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	164	TYR	0	-0.065	-0.032	26.668	0.290	0.290	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.004	0.000	27.620	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.024	-0.003	30.440	0.134	0.134	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.061	-0.056	27.998	0.293	0.293	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.014	0.012	29.739	0.037	0.037	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.882	0.941	31.289	9.181	9.181	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.002	-0.010	32.258	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.940	-0.960	34.819	-8.002	-8.002	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.010	0.002	33.520	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.042	0.024	31.755	0.098	0.098	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.047	0.026	27.435	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.819	-0.900	27.383	-9.422	-9.422	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.008	-0.032	27.682	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.029	0.026	28.863	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.019	0.013	25.392	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.020	-0.001	23.353	-0.271	-0.271	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.897	-0.944	24.898	-9.308	-9.308	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.015	-0.008	27.209	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.016	-0.017	22.106	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.007	0.002	22.850	-0.375	-0.375	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.887	0.939	23.897	9.106	9.106	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.046	-0.013	24.950	0.147	0.147	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.021	0.008	23.059	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.022	-0.003	18.831	-0.551	-0.551	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.018	-0.009	15.193	0.202	0.202	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.004	-0.002	16.695	-0.558	-0.558	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.002	0.001	12.715	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.011	0.010	17.356	0.173	0.173	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.795	-0.926	17.928	-15.089	-15.089	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.057	0.037	21.358	0.199	0.199	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.823	0.909	24.526	9.885	9.885	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.007	0.019	23.109	0.348	0.348	0.000	0.000	0.000	0.000
193	A	196	HIS	0	0.008	-0.020	26.855	-0.361	-0.361	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.002	0.014	29.636	0.128	0.128	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.063	0.016	28.344	-0.250	-0.250	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.885	-0.946	29.190	-8.689	-8.689	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.920	-0.969	29.142	-9.270	-9.270	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.030	0.012	24.989	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.903	0.951	25.820	8.700	8.700	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.959	0.984	27.956	8.693	8.693	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.008	-0.007	23.504	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	205	ASN	0	0.001	-0.001	22.469	-0.593	-0.593	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.898	-0.948	24.479	-9.581	-9.581	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.090	-0.039	25.459	0.159	0.159	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.043	-0.004	23.195	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.024	-0.011	19.957	-0.277	-0.277	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.043	-0.025	14.976	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.023	0.008	15.896	-0.557	-0.557	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.006	0.005	17.007	0.464	0.464	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.001	0.009	16.318	-0.333	-0.333	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.002	0.001	19.041	0.580	0.580	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.043	0.010	21.229	-0.455	-0.455	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.042	0.026	22.826	0.160	0.160	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.038	-0.027	26.424	0.245	0.245	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.017	-0.003	22.922	0.229	0.229	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.013	-0.038	22.202	0.264	0.264	0.000	0.000	0.000	0.000
217	A	220	ARG	0	-0.010	0.109	24.968	0.304	0.304	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.053	0.022	28.394	0.299	0.299	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.876	0.925	31.628	9.041	9.041	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.863	-0.943	29.168	-9.969	-9.969	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.049	-0.015	29.186	0.266	0.266	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.006	-0.004	33.172	0.249	0.249	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.836	-0.913	35.345	-8.300	-8.300	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.951	0.983	30.188	9.392	9.392	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.030	-0.006	35.369	0.171	0.171	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.028	-0.023	39.456	0.222	0.222	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.916	-0.969	40.462	-6.927	-6.927	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.024	-0.006	41.325	0.151	0.151	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.067	-0.026	43.122	0.149	0.149	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.872	0.965	44.393	6.951	6.951	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)