FMO DATABASE

FMODB ID: 5JRNZ

Calculation Name: 1STZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1STZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZV5

Base Structure: X-ray

Registration Date: 2023-09-22

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4779138.014174
FMO2-HF: Nuclear repulsion	4649934.366249
FMO2-HF: Total energy	-129203.647925
FMO2-MP2: Total energy	-129586.378549

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
72.669	76.918	0.079	-1.949	-2.379	0.005

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 1.016

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	16	ASN	0	0.012	-0.014	3.797	-5.810	-2.988	-0.018	-1.488	-1.316	0.007
4	A	17	ASP	-1	-0.827	-0.912	6.553	-25.999	-25.999	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.863	0.904	8.935	21.098	21.098	0.000	0.000	0.000	0.000
6	A	19	GLN	0	0.028	0.010	6.545	-3.365	-3.365	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.929	0.969	2.887	47.772	48.641	0.098	-0.284	-0.683	-0.002
8	A	21	LYS	1	0.968	0.998	9.073	19.663	19.663	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.007	-0.009	12.228	1.147	1.147	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.035	-0.018	8.645	1.022	1.022	0.000	0.000	0.000	0.000
11	A	24	TYR	0	0.069	0.034	12.361	1.455	1.455	0.000	0.000	0.000	0.000
12	A	25	CYS	0	-0.019	-0.009	14.459	0.984	0.984	0.000	0.000	0.000	0.000
13	A	26	ILE	0	0.014	0.014	14.319	0.826	0.826	0.000	0.000	0.000	0.000
14	A	27	VAL	0	0.013	0.008	14.692	0.812	0.812	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.947	0.974	17.685	15.359	15.359	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.802	-0.891	20.210	-11.345	-11.345	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.056	-0.036	20.340	0.588	0.588	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.006	0.004	20.227	0.524	0.524	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.827	-0.880	23.577	-10.790	-10.790	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.047	-0.041	25.648	0.801	0.801	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.876	0.951	25.330	11.283	11.283	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.970	0.980	25.210	10.241	10.241	0.000	0.000	0.000	0.000
23	A	36	PRO	0	-0.020	-0.012	22.270	-0.446	-0.446	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.019	0.027	19.538	0.404	0.404	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.005	-0.010	19.858	-0.591	-0.591	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.048	-0.029	19.055	-0.230	-0.230	0.000	0.000	0.000	0.000
27	A	40	GLN	0	0.024	0.025	20.202	-0.660	-0.660	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.874	0.932	22.741	11.555	11.555	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.003	-0.007	17.412	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.042	-0.010	20.057	-0.231	-0.231	0.000	0.000	0.000	0.000
31	A	44	GLU	-1	-0.880	-0.913	22.166	-10.690	-10.690	0.000	0.000	0.000	0.000
32	A	45	VAL	0	-0.047	-0.010	21.840	0.209	0.209	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.063	-0.049	19.783	-0.435	-0.435	0.000	0.000	0.000	0.000
34	A	47	ASN	0	0.039	0.013	21.079	0.437	0.437	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.065	-0.023	15.585	-0.508	-0.508	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.823	-0.921	17.855	-15.745	-15.745	0.000	0.000	0.000	0.000
37	A	50	PHE	0	0.013	-0.004	15.558	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.049	0.033	19.405	0.159	0.159	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.051	0.001	19.307	-0.522	-0.522	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.022	-0.004	19.515	-0.354	-0.354	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.014	-0.012	14.811	-0.623	-0.623	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.034	0.036	14.502	-1.162	-1.162	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.983	0.985	15.013	12.319	12.319	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.033	-0.028	12.962	-0.502	-0.502	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.772	-0.839	10.446	-23.434	-23.434	0.000	0.000	0.000	0.000
46	A	59	MET	0	0.000	0.002	10.574	-1.238	-1.238	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.797	0.903	12.453	16.792	16.792	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.902	0.947	3.737	38.451	38.823	-0.001	-0.148	-0.223	0.000
49	A	62	LEU	0	-0.018	-0.014	7.716	-1.638	-1.638	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.763	-0.863	9.529	-16.559	-16.559	0.000	0.000	0.000	0.000
51	A	64	TYR	0	-0.016	0.006	7.169	-0.388	-0.388	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.023	-0.009	3.952	-1.386	-1.200	0.000	-0.029	-0.157	0.000
53	A	66	GLY	0	0.043	0.037	8.133	-1.390	-1.390	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.020	-0.008	5.490	-0.885	-0.885	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.015	-0.014	11.079	0.913	0.913	0.000	0.000	0.000	0.000
56	A	69	TYR	0	0.028	0.016	14.284	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	70	GLN	0	0.031	-0.005	17.255	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.047	-0.014	20.266	0.241	0.241	0.000	0.000	0.000	0.000
59	A	72	HIS	0	0.075	0.035	23.568	0.013	0.013	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.044	0.016	24.765	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.056	-0.006	23.529	0.127	0.127	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.043	0.008	22.842	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.024	-0.009	21.262	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.747	0.860	16.691	14.588	14.588	0.000	0.000	0.000	0.000
65	A	78	ILE	0	0.049	0.030	18.543	0.288	0.288	0.000	0.000	0.000	0.000
66	A	79	PRO	0	-0.008	0.011	15.629	-0.635	-0.635	0.000	0.000	0.000	0.000
67	A	80	THR	0	0.003	-0.015	13.368	0.656	0.656	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.672	-0.843	15.959	-15.873	-15.873	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.813	0.912	6.883	31.428	31.428	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.006	-0.005	11.946	-1.666	-1.666	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.012	-0.001	12.932	-0.322	-0.322	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.794	0.871	11.541	20.049	20.049	0.000	0.000	0.000	0.000
73	A	86	PHE	0	-0.033	-0.025	7.864	-0.990	-0.990	0.000	0.000	0.000	0.000
74	A	87	TYR	0	-0.006	-0.021	11.395	0.035	0.035	0.000	0.000	0.000	0.000
75	A	88	TYR	0	-0.005	-0.006	14.574	0.127	0.127	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.832	-0.920	10.354	-22.564	-22.564	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.912	-0.953	9.113	-30.226	-30.226	0.000	0.000	0.000	0.000
78	A	91	MET	0	-0.059	-0.013	13.147	1.003	1.003	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.025	0.031	15.190	0.844	0.844	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.828	0.895	10.014	27.716	27.716	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.037	0.018	15.191	0.462	0.462	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.030	-0.021	17.766	1.015	1.015	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.887	0.951	17.268	16.522	16.522	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.970	-0.962	17.879	-16.949	-16.949	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.037	-0.023	21.278	0.725	0.725	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.023	-0.015	24.470	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.902	-0.965	26.898	-10.742	-10.742	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.017	0.000	28.275	0.020	0.020	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.847	-0.908	30.358	-10.227	-10.227	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.057	0.017	32.351	0.173	0.173	0.000	0.000	0.000	0.000
91	A	104	ALA	0	0.010	0.002	34.925	0.223	0.223	0.000	0.000	0.000	0.000
92	A	105	VAL	0	0.009	0.007	31.586	0.252	0.252	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.885	-0.941	34.333	-8.952	-8.952	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.149	-0.072	36.614	0.307	0.307	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.031	-0.016	37.370	0.237	0.237	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.924	0.958	39.250	7.013	7.013	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.075	0.043	41.899	0.032	0.032	0.000	0.000	0.000	0.000
98	A	111	MET	0	-0.025	-0.018	43.255	0.181	0.181	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.000	0.004	45.909	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.053	-0.029	45.596	0.137	0.137	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.071	0.025	47.361	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.818	-0.907	48.585	-6.574	-6.574	0.000	0.000	0.000	0.000
103	A	116	PRO	0	-0.005	-0.008	44.188	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.789	-0.862	43.613	-7.378	-7.378	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.934	0.969	44.339	6.582	6.582	0.000	0.000	0.000	0.000
106	A	119	VAL	0	-0.007	-0.001	40.672	-0.122	-0.122	0.000	0.000	0.000	0.000
107	A	120	LEU	0	0.001	0.003	38.485	-0.212	-0.212	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.025	0.009	39.818	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.039	-0.020	41.291	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.019	0.021	36.491	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.042	0.013	36.235	-0.237	-0.237	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.030	-0.036	36.660	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.039	-0.010	36.256	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	127	LEU	0	0.024	0.011	30.083	-0.178	-0.178	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.023	0.026	33.014	-0.256	-0.256	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.920	0.957	34.646	7.837	7.837	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.025	-0.012	32.922	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.058	-0.044	29.132	-0.283	-0.283	0.000	0.000	0.000	0.000
119	A	132	GLU	-1	-0.860	-0.901	30.513	-10.234	-10.234	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.006	0.002	31.369	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.113	-0.070	32.073	0.261	0.261	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.001	-0.010	32.360	-0.342	-0.342	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.024	0.023	33.378	0.291	0.291	0.000	0.000	0.000	0.000
124	A	137	ILE	0	-0.003	-0.006	33.811	-0.330	-0.330	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.821	-0.892	34.959	-8.605	-8.605	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.832	0.897	37.228	7.279	7.279	0.000	0.000	0.000	0.000
127	A	140	PRO	0	0.054	0.033	40.228	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.019	0.008	40.746	0.308	0.308	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.072	0.023	42.562	0.048	0.048	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.831	0.908	42.230	7.518	7.518	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.843	-0.913	43.621	-7.185	-7.185	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.044	0.040	45.524	0.014	0.014	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.883	0.925	47.801	6.250	6.250	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.027	0.025	51.018	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.006	-0.007	50.765	0.113	0.113	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.855	0.911	54.884	5.363	5.363	0.000	0.000	0.000	0.000
137	A	150	VAL	0	-0.008	0.013	57.095	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.061	-0.012	56.448	0.079	0.079	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.017	-0.018	61.293	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.024	0.007	61.102	0.073	0.073	0.000	0.000	0.000	0.000
141	A	154	PRO	0	-0.007	-0.012	65.270	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	155	VAL	0	-0.019	0.001	64.672	0.011	0.011	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.021	-0.019	68.002	0.033	0.033	0.000	0.000	0.000	0.000
144	A	157	GLU	-1	-0.866	-0.922	71.356	-4.185	-4.185	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.878	-0.919	71.255	-4.398	-4.398	0.000	0.000	0.000	0.000
146	A	159	TYR	0	-0.059	-0.029	66.507	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.011	0.013	64.343	0.023	0.023	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.003	-0.004	60.116	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	162	PHE	0	0.041	0.022	57.139	0.036	0.036	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.004	0.003	55.943	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.011	0.001	52.483	0.086	0.086	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.027	-0.010	52.170	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.018	-0.017	47.778	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.849	-0.950	44.153	-7.148	-7.148	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.047	0.021	42.238	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.047	0.032	46.117	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	170	VAL	0	-0.029	-0.018	49.199	0.092	0.092	0.000	0.000	0.000	0.000
158	A	171	SER	0	0.023	-0.001	49.189	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.810	0.887	50.455	6.366	6.366	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.003	0.014	53.629	0.122	0.122	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.007	-0.008	55.736	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	175	PRO	0	-0.025	-0.015	58.522	0.079	0.079	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.022	-0.006	61.799	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.970	0.982	64.647	4.703	4.703	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.055	-0.029	68.075	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	179	GLN	0	-0.031	-0.026	71.088	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.879	-0.934	74.301	-4.024	-4.024	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.830	0.906	73.989	4.211	4.211	0.000	0.000	0.000	0.000
169	A	182	LEU	0	0.010	0.016	71.857	0.047	0.047	0.000	0.000	0.000	0.000
170	A	183	ASN	0	-0.011	-0.020	74.105	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	184	TRP	0	0.066	0.009	69.193	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.810	-0.884	69.197	-4.526	-4.526	0.000	0.000	0.000	0.000
173	A	186	GLU	-1	-0.906	-0.957	69.711	-4.316	-4.316	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.013	0.009	67.412	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.774	-0.862	64.213	-5.108	-5.108	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.818	0.900	65.277	4.426	4.426	0.000	0.000	0.000	0.000
177	A	190	GLN	0	0.005	0.003	66.369	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.026	0.004	62.666	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	192	ASN	0	-0.052	-0.055	61.241	-0.180	-0.180	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.038	-0.021	62.022	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.012	0.005	62.915	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.009	0.000	58.046	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	196	ARG	1	0.917	0.967	57.358	5.225	5.225	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.040	-0.010	55.356	0.052	0.052	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.848	0.911	54.773	5.465	5.465	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.034	-0.020	49.839	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.065	0.021	49.643	0.095	0.095	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.016	0.011	49.469	0.047	0.047	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.818	-0.882	50.237	-5.768	-5.768	0.000	0.000	0.000	0.000
190	A	203	VAL	0	-0.001	-0.003	53.559	0.100	0.100	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.013	0.003	49.396	0.062	0.062	0.000	0.000	0.000	0.000
192	A	205	MET	0	-0.058	-0.015	50.451	0.043	0.043	0.000	0.000	0.000	0.000
193	A	206	GLY	0	0.033	0.028	53.975	0.059	0.059	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.834	0.894	53.437	5.986	5.986	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.033	-0.005	57.304	0.077	0.077	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.863	-0.934	60.586	-4.988	-4.988	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.037	-0.027	63.567	0.036	0.036	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.004	0.006	59.893	0.069	0.069	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.865	0.908	60.945	5.247	5.247	0.000	0.000	0.000	0.000
200	A	213	GLY	0	0.006	0.012	66.364	0.067	0.067	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.002	-0.005	68.808	0.067	0.067	0.000	0.000	0.000	0.000
202	A	215	GLY	0	0.024	0.007	68.439	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	216	PHE	0	0.060	0.020	66.016	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.007	-0.005	65.223	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.946	0.971	63.756	4.644	4.644	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.001	0.018	62.242	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	220	ILE	0	0.050	0.022	60.287	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.853	-0.900	59.127	-5.395	-5.395	0.000	0.000	0.000	0.000
209	A	222	SER	0	-0.081	-0.047	57.825	-0.102	-0.102	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.025	0.016	56.841	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.004	-0.008	54.089	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.043	-0.030	53.214	-0.154	-0.154	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.857	-0.892	51.690	-6.161	-6.161	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.026	-0.039	49.607	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.022	0.001	45.706	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.913	-0.943	43.210	-7.257	-7.257	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.788	0.886	38.578	8.061	8.061	0.000	0.000	0.000	0.000
218	A	231	TYR	0	0.031	-0.007	34.794	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.021	0.014	39.487	0.180	0.180	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.819	-0.905	38.142	-8.130	-8.130	0.000	0.000	0.000	0.000
221	A	234	ALA	0	0.011	0.008	37.692	0.217	0.217	0.000	0.000	0.000	0.000
222	A	235	GLY	0	0.058	0.015	36.843	-0.259	-0.259	0.000	0.000	0.000	0.000
223	A	236	LEU	0	-0.011	0.003	36.882	-0.172	-0.172	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.892	-0.952	38.230	-7.584	-7.584	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.054	-0.035	34.902	0.174	0.174	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.008	-0.003	32.312	-0.179	-0.179	0.000	0.000	0.000	0.000
227	A	240	LEU	0	-0.014	-0.011	35.176	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	241	LYS	1	0.841	0.928	36.867	7.903	7.903	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.828	-0.885	30.492	-10.509	-10.509	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.934	-0.972	32.524	-9.328	-9.328	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.069	-0.030	27.440	-0.256	-0.256	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.060	-0.013	29.377	-0.331	-0.331	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.022	-0.035	31.914	0.341	0.341	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.058	0.004	34.566	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.823	-0.902	35.059	-8.061	-8.061	0.000	0.000	0.000	0.000
236	A	249	ASP	-1	-0.809	-0.860	30.993	-10.206	-10.206	0.000	0.000	0.000	0.000
237	A	250	ILE	0	0.024	0.009	33.337	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.882	0.924	35.795	7.774	7.774	0.000	0.000	0.000	0.000
239	A	252	ASN	0	-0.005	-0.003	32.685	0.274	0.274	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.005	0.007	30.972	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	254	LEU	0	0.026	0.006	33.928	0.028	0.028	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.884	-0.925	37.147	-7.691	-7.691	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.906	-0.958	32.512	-9.624	-9.624	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.003	0.003	33.174	-0.111	-0.111	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.832	0.903	34.782	8.007	8.007	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.829	-0.886	34.394	-9.078	-9.078	0.000	0.000	0.000	0.000
247	A	260	GLN	0	-0.002	-0.023	34.110	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.973	0.991	33.207	8.625	8.625	0.000	0.000	0.000	0.000
249	A	262	PHE	0	-0.014	-0.008	27.351	-0.384	-0.384	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.041	0.031	29.362	-0.479	-0.479	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.897	-0.934	29.366	-9.490	-9.490	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.105	-0.059	27.002	-0.382	-0.382	0.000	0.000	0.000	0.000
253	A	266	LEU	0	-0.024	-0.014	24.882	-0.646	-0.646	0.000	0.000	0.000	0.000
254	A	267	VAL	0	-0.018	0.010	24.043	-0.557	-0.557	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.020	0.010	22.285	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.988	-0.993	20.882	-13.721	-13.721	0.000	0.000	0.000	0.000
257	A	270	GLY	0	0.005	0.006	21.740	-0.528	-0.528	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.020	-0.005	22.495	0.103	0.103	0.000	0.000	0.000	0.000
259	A	272	THR	0	-0.030	-0.006	19.023	-0.743	-0.743	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.001	0.002	18.195	0.621	0.621	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.855	0.940	18.876	13.137	13.137	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.026	-0.014	16.689	0.758	0.758	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.044	0.013	19.524	-0.605	-0.605	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.897	0.946	13.639	19.675	19.675	0.000	0.000	0.000	0.000
265	A	278	GLU	-1	-0.884	-0.906	15.473	-18.824	-18.824	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.034	-0.001	19.754	0.223	0.223	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.045	0.030	23.429	0.325	0.325	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.810	0.883	24.601	10.298	10.298	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.846	0.888	23.239	12.783	12.783	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.905	0.959	27.494	9.011	9.011	0.000	0.000	0.000	0.000
271	A	284	LEU	0	0.034	0.030	27.763	0.183	0.183	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.792	-0.881	23.438	-13.494	-13.494	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.794	0.881	24.133	9.912	9.912	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.017	0.021	26.235	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.010	-0.008	22.450	-0.707	-0.707	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.007	-0.009	23.503	0.586	0.586	0.000	0.000	0.000	0.000
277	A	290	PHE	0	-0.004	0.009	21.577	-0.710	-0.710	0.000	0.000	0.000	0.000
278	A	291	SER	0	0.025	0.007	24.343	0.611	0.611	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.050	0.009	25.019	-0.551	-0.551	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.886	0.961	27.348	11.168	11.168	0.000	0.000	0.000	0.000
281	A	294	TYR	0	0.001	-0.001	30.517	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	295	PHE	0	0.017	-0.013	29.412	0.049	0.049	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.918	0.973	35.025	7.817	7.817	0.000	0.000	0.000	0.000
284	A	297	GLY	0	-0.013	-0.022	37.070	0.114	0.114	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.880	-0.945	32.889	-9.672	-9.672	0.000	0.000	0.000	0.000
286	A	299	SER	0	-0.093	-0.043	34.059	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	300	PRO	0	-0.026	-0.004	32.538	0.074	0.074	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.046	-0.025	34.618	0.237	0.237	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.003	0.006	35.311	0.205	0.205	0.000	0.000	0.000	0.000
290	A	303	SER	0	-0.029	-0.024	30.761	-0.362	-0.362	0.000	0.000	0.000	0.000
291	A	304	VAL	0	-0.027	-0.013	30.838	0.342	0.342	0.000	0.000	0.000	0.000
292	A	305	TYR	0	-0.016	-0.043	28.392	-0.356	-0.356	0.000	0.000	0.000	0.000
293	A	306	LEU	0	-0.013	0.009	26.946	0.349	0.349	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.014	0.003	27.541	-0.563	-0.563	0.000	0.000	0.000	0.000
295	A	308	THR	0	0.046	0.015	26.185	0.309	0.309	0.000	0.000	0.000	0.000
296	A	309	SER	0	0.076	0.024	27.041	-0.470	-0.470	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.752	0.861	20.989	13.866	13.866	0.000	0.000	0.000	0.000
298	A	311	VAL	0	-0.036	-0.009	22.325	-0.828	-0.828	0.000	0.000	0.000	0.000
299	A	312	THR	0	0.070	0.040	23.514	0.556	0.556	0.000	0.000	0.000	0.000
300	A	313	LYS	1	0.843	0.896	23.355	10.561	10.561	0.000	0.000	0.000	0.000
301	A	314	TYR	0	-0.007	-0.030	20.063	0.033	0.033	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.867	-0.910	21.143	-13.651	-13.651	0.000	0.000	0.000	0.000
303	A	316	ARG	1	0.850	0.911	22.338	10.964	10.964	0.000	0.000	0.000	0.000
304	A	317	ASN	0	0.003	-0.021	24.569	0.573	0.573	0.000	0.000	0.000	0.000
305	A	318	HIS	0	0.009	-0.002	21.176	-0.126	-0.126	0.000	0.000	0.000	0.000
306	A	319	ARG	1	0.829	0.899	23.870	11.904	11.904	0.000	0.000	0.000	0.000
307	A	320	VAL	0	0.026	0.010	26.102	0.344	0.344	0.000	0.000	0.000	0.000
308	A	321	PHE	0	-0.046	-0.013	26.198	0.329	0.329	0.000	0.000	0.000	0.000
309	A	322	GLU	-1	-0.850	-0.936	24.038	-12.707	-12.707	0.000	0.000	0.000	0.000
310	A	323	TYR	0	0.014	0.021	27.454	0.436	0.436	0.000	0.000	0.000	0.000
311	A	324	ILE	0	0.009	-0.010	30.625	0.335	0.335	0.000	0.000	0.000	0.000
312	A	325	LEU	0	0.022	0.008	27.977	0.303	0.303	0.000	0.000	0.000	0.000
313	A	326	ASN	0	-0.002	-0.003	28.115	0.292	0.292	0.000	0.000	0.000	0.000
314	A	327	ARG	1	0.786	0.874	32.125	9.177	9.177	0.000	0.000	0.000	0.000
315	A	328	LEU	0	-0.035	0.000	34.583	0.297	0.297	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.039	0.008	32.910	0.213	0.213	0.000	0.000	0.000	0.000
317	A	330	GLU	-1	-0.799	-0.847	35.594	-8.515	-8.515	0.000	0.000	0.000	0.000
318	A	331	TYR	0	-0.031	0.000	37.783	0.237	0.237	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.009	-0.020	38.625	0.209	0.209	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.018	-0.017	37.474	0.107	0.107	0.000	0.000	0.000	0.000
321	A	334	SER	0	-0.058	-0.034	40.125	0.164	0.164	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.085	-0.023	42.860	0.263	0.263	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.047	-0.022	43.237	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)