FMO DATABASE

FMODB ID: 3JKKL

Calculation Name: 1UEK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UEK

Chain ID: A

ChEMBL ID:

UniProt ID: P83700

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	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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3368250.270679
FMO2-HF: Nuclear repulsion	3269714.841052
FMO2-HF: Total energy	-98535.429627
FMO2-MP2: Total energy	-98830.106185

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:1:MET)

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

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.
-22.422	-23.341	31.901	-13.102	-17.881	-0.028

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.041

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	3	ARG	1	0.787	0.872	2.185	-11.700	-15.965	17.895	-6.613	-7.017	0.031
4	A	4	LEU	0	0.020	0.002	4.764	-0.398	-0.361	-0.001	-0.010	-0.025	0.000
5	A	5	ALA	0	0.021	0.009	8.489	0.388	0.388	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.026	-0.002	11.091	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.059	0.032	14.263	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.776	0.900	17.788	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.009	-0.003	20.625	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.033	-0.022	24.402	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.006	0.021	27.033	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.077	0.034	28.819	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.070	-0.033	30.490	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.007	0.002	33.054	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.002	-0.015	35.820	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.785	0.888	36.767	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.037	0.007	39.274	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.832	0.911	39.530	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.808	0.882	33.246	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.861	-0.936	40.439	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.831	-0.887	36.635	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.012	-0.002	39.172	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.016	0.001	33.415	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.000	-0.011	35.954	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.761	-0.853	34.709	0.099	0.099	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.062	-0.035	31.055	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.016	-0.003	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.054	-0.043	28.067	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.040	0.028	27.617	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.037	-0.006	22.186	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.059	0.010	22.951	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.019	0.005	17.575	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.001	-0.008	18.788	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.027	0.012	16.814	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.071	-0.009	16.424	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.032	0.006	12.269	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.690	-0.821	12.910	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.755	0.828	7.533	1.616	1.616	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.038	-0.019	6.808	0.158	0.158	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.000	0.010	3.305	-0.926	-0.467	0.023	-0.176	-0.305	0.000
41	A	41	VAL	0	-0.018	-0.011	2.700	0.538	2.312	0.178	-0.590	-1.362	0.000
42	A	42	GLU	-1	-0.884	-0.942	1.878	-12.315	-13.413	10.242	-4.897	-4.248	-0.052
43	A	43	PRO	0	0.027	0.024	3.707	0.476	0.722	0.004	-0.038	-0.213	0.000
44	A	44	VAL	0	-0.023	-0.019	6.854	0.202	0.202	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.035	0.017	10.050	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	0.004	13.689	0.057	0.057	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.004	0.019	14.053	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	0.014	11.833	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.054	-0.035	10.883	0.053	0.053	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.004	-0.003	10.882	-0.188	-0.188	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.008	-0.007	11.829	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.092	0.042	12.894	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.003	0.013	15.265	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.045	-0.068	18.173	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.024	0.028	18.016	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.962	0.962	18.041	0.198	0.198	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.880	-0.928	19.680	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.057	-0.017	15.972	0.084	0.084	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.004	16.994	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.052	0.018	11.761	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.019	0.020	12.650	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.906	0.932	14.721	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.003	0.006	12.869	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.011	-0.002	10.998	0.047	0.047	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.083	-0.057	12.182	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.030	0.012	15.642	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.025	-0.041	9.740	0.098	0.098	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.013	-0.004	10.773	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.903	-0.939	13.983	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.033	-0.016	15.615	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.024	-0.010	12.840	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.017	-0.003	14.846	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.063	-0.037	15.763	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.014	0.007	11.837	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.032	0.012	12.338	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.018	0.000	11.910	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.011	-0.005	6.454	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.879	0.954	6.728	1.344	1.344	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.021	0.002	6.183	-0.660	-0.660	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	0.019	7.436	0.467	0.467	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.020	-0.023	8.791	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.824	-0.896	11.596	-0.647	-0.647	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.746	0.850	13.591	0.176	0.176	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.785	0.881	12.954	0.422	0.422	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.061	-0.016	15.903	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.048	-0.013	19.027	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.760	-0.880	19.840	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.046	-0.023	22.724	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.011	0.015	24.375	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.059	0.030	25.270	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.012	-0.008	20.980	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.030	0.022	19.981	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.046	0.024	16.415	0.028	0.028	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.021	0.012	15.369	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.012	-0.017	16.120	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.013	-0.012	13.472	0.139	0.139	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.763	-0.895	11.135	0.080	0.080	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.012	-0.009	10.680	0.113	0.113	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	0.013	11.415	0.105	0.105	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.033	0.021	6.953	1.153	1.153	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.010	0.004	6.445	1.004	1.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.010	0.000	7.624	0.242	0.242	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.002	-0.008	6.964	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.019	0.002	3.257	1.103	1.910	1.236	-0.641	-1.403	0.000
105	A	105	LEU	0	0.012	-0.002	3.765	-2.507	-2.825	-0.008	0.672	-0.346	-0.001
106	A	106	GLN	0	0.015	0.009	6.523	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.029	-0.015	2.231	-0.757	-0.601	1.239	-0.420	-0.975	-0.004
108	A	108	LEU	0	-0.069	-0.034	2.458	-2.090	-0.858	1.094	-0.379	-1.947	-0.002
109	A	109	TYR	0	-0.046	-0.038	4.781	0.180	0.231	-0.001	-0.010	-0.040	0.000
110	A	110	PRO	0	0.006	0.030	6.880	0.177	0.177	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.012	-0.006	9.344	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.922	-0.957	12.949	0.184	0.184	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.023	0.006	12.717	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.786	-0.907	13.737	0.395	0.395	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.019	0.001	9.497	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.029	0.009	14.103	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.042	0.005	17.380	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.034	0.039	13.986	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.006	-0.009	15.896	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.837	0.897	17.564	-0.285	-0.285	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.047	-0.018	20.183	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.060	-0.026	15.707	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.006	0.014	20.117	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.031	-0.039	20.591	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.798	-0.917	19.916	0.176	0.176	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.036	-0.003	14.901	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.009	-0.006	16.191	0.086	0.086	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.027	0.008	17.961	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.003	-0.009	14.153	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.023	0.002	11.712	0.130	0.130	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.059	-0.014	13.783	0.061	0.061	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	0.013	13.863	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.870	0.922	14.585	-0.525	-0.525	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.048	0.023	18.350	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.004	-0.004	21.859	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.758	-0.849	23.946	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.026	-0.015	25.982	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.820	0.879	27.923	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.009	0.001	29.623	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.009	-0.012	28.990	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.038	-0.020	27.455	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.799	-0.903	25.072	0.142	0.142	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.845	0.915	25.356	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.018	-0.002	21.391	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.918	0.955	25.388	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.035	-0.023	21.983	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.035	-0.014	23.529	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.011	0.016	23.830	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.015	0.006	23.229	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.037	0.030	24.056	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.005	0.003	22.399	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.014	0.008	24.223	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.039	0.000	25.430	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.026	0.003	25.242	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.029	-0.010	26.000	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.004	0.006	23.724	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.004	-0.009	26.386	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.008	-0.011	26.709	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.049	0.029	28.785	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.017	0.015	30.276	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.029	0.026	31.279	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.895	0.966	28.374	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.046	0.025	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.006	-0.016	32.023	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.063	0.024	28.728	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.003	-0.007	32.066	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.006	34.832	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.062	0.026	34.427	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.050	0.016	30.844	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.936	0.967	37.275	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.004	0.017	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.001	0.014	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.797	0.884	41.548	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.056	0.017	44.276	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.867	-0.936	45.773	0.031	0.031	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.785	-0.840	41.238	0.032	0.032	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.056	-0.030	41.303	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.053	0.038	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.006	0.001	41.119	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.750	-0.846	37.441	0.091	0.091	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.023	0.000	32.865	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.011	0.013	36.064	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.003	-0.017	31.077	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.869	-0.941	32.998	0.137	0.137	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.044	0.025	34.739	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.062	-0.019	31.480	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.006	-0.011	28.982	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.869	-0.926	31.838	0.086	0.086	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.027	0.017	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.072	-0.041	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.043	-0.024	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.738	0.828	32.273	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.011	0.018	34.479	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.812	-0.875	35.495	0.062	0.062	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.843	-0.927	35.984	0.053	0.053	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.008	0.001	33.119	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.010	0.016	35.947	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.065	-0.065	31.184	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.008	-0.010	36.028	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.012	-0.018	32.669	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.030	0.007	35.529	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.003	-0.004	32.688	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.779	-0.892	35.714	0.035	0.035	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.019	0.036	37.857	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.055	-0.027	38.526	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.007	0.006	36.745	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.007	-0.016	36.671	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.772	0.859	41.221	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.044	-0.011	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.022	0.010	37.829	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.009	-0.002	40.381	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.787	-0.909	39.117	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.043	-0.023	34.947	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.861	0.931	37.922	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.823	-0.889	40.219	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.066	-0.016	33.718	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.893	0.938	36.310	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.003	0.001	37.317	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.825	0.900	37.316	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.020	-0.012	30.623	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.921	0.956	35.880	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.019	0.001	38.316	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.061	-0.014	34.819	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.036	0.017	36.621	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.086	-0.029	31.610	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.886	0.920	33.166	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.007	-0.010	33.737	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.108	-0.024	33.237	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.010	0.017	32.198	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.015	0.001	31.528	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.020	-0.003	26.263	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.029	0.015	28.351	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.005	-0.018	29.257	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.010	0.025	29.509	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.051	-0.062	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.010	-0.011	26.586	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.022	-0.019	28.577	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.015	-0.002	27.197	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.036	0.018	29.001	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.000	0.006	28.903	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.010	-0.009	30.095	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.777	-0.885	31.944	0.059	0.059	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.018	0.003	30.718	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.022	0.002	26.339	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.795	-0.876	28.154	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.036	0.005	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.032	0.009	27.655	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.865	0.903	26.065	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.961	0.965	28.847	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.015	0.019	31.910	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.005	-0.010	27.546	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.972	-0.997	28.996	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.029	0.015	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.005	-0.012	31.141	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.848	0.927	27.001	0.031	0.031	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.013	0.011	31.928	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.013	-0.003	34.259	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.033	0.017	31.862	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.827	0.936	23.916	0.062	0.062	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.014	27.271	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.015	-0.013	21.235	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.042	0.019	24.095	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.025	-0.014	21.753	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.016	0.000	20.569	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.001	0.004	21.017	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.027	0.012	21.899	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.012	-0.022	20.357	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.037	-0.004	19.460	0.007	0.007	0.000	0.000	0.000	0.000

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