FMO DATABASE

FMODB ID: NNZZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3360529.744688
FMO2-HF: Nuclear repulsion	3261995.758939
FMO2-HF: Total energy	-98533.985749
FMO2-MP2: Total energy	-98828.789915

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.
-21.052	-16.907	21.985	-9.895	-16.231	-0.045

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 : -0.009 / q_NPA : -0.003

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	0.841	0.912	2.708	-11.064	-7.514	3.490	-2.701	-4.339	0.014
4	A	4	LEU	0	0.012	-0.001	4.779	-0.312	-0.281	-0.001	-0.010	-0.020	0.000
5	A	5	ALA	0	0.024	0.013	8.553	0.251	0.251	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.032	-0.001	11.025	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.063	0.043	14.304	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.809	0.905	17.737	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	-0.011	20.557	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.010	-0.008	24.316	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	0.008	27.038	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.085	0.039	28.748	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.073	-0.033	30.103	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.007	0.009	32.788	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.002	-0.007	35.543	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.843	0.918	37.166	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.049	0.007	39.439	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.871	0.934	39.579	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.804	0.888	33.449	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.881	-0.936	40.255	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.826	-0.883	36.268	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.017	-0.011	38.966	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.018	-0.007	34.112	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.009	-0.014	36.061	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.796	-0.897	34.852	0.083	0.083	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.054	-0.027	30.568	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.034	-0.017	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.067	-0.052	28.104	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.057	0.042	27.663	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.027	-0.008	22.370	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.048	0.009	22.799	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.013	0.003	17.357	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.006	0.000	18.673	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.032	0.010	16.764	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.081	-0.012	16.072	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.041	0.007	12.148	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.683	-0.815	12.215	0.035	0.035	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.767	0.841	7.973	0.137	0.137	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.037	-0.016	6.609	0.074	0.074	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.021	0.023	3.660	-0.800	-0.467	0.005	-0.124	-0.213	0.000
41	A	41	VAL	0	-0.032	-0.028	2.738	0.720	2.545	0.175	-0.628	-1.372	0.001
42	A	42	GLU	-1	-0.910	-0.953	1.877	-8.557	-11.844	13.357	-5.281	-4.789	-0.047
43	A	43	PRO	0	0.032	0.024	3.798	0.992	1.251	0.005	-0.064	-0.199	0.000
44	A	44	VAL	0	-0.031	-0.023	7.048	0.223	0.223	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.037	0.018	10.178	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	0.002	13.725	0.057	0.057	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.013	0.023	14.123	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.026	0.022	12.069	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.089	-0.053	11.366	0.134	0.134	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.015	0.004	10.883	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.032	-0.009	11.809	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.092	0.035	12.740	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.004	0.015	15.368	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.012	-0.035	18.475	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.037	0.035	18.232	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.970	0.966	18.264	0.143	0.143	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.896	-0.934	19.810	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.023	15.664	0.052	0.052	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	-0.012	17.132	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.046	0.024	11.780	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.008	0.014	12.754	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.920	0.946	14.752	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.010	12.905	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.027	0.009	11.047	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.026	-0.017	12.400	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.011	-0.003	15.845	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.007	-0.035	9.629	0.087	0.087	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	-0.008	11.313	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.964	-0.979	14.528	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.034	-0.019	15.703	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.035	-0.014	13.006	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.011	0.002	15.012	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.066	-0.039	16.136	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.007	0.007	12.072	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.021	13.006	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.044	-0.009	12.198	0.070	0.070	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.000	6.754	-0.198	-0.198	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.925	0.972	7.148	0.988	0.988	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.016	0.004	6.167	-0.641	-0.641	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.020	0.009	7.336	0.330	0.330	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.029	-0.025	8.669	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.900	-0.959	11.412	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.779	0.884	13.417	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.852	0.915	12.815	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.078	-0.024	15.594	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.025	-0.005	18.823	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.840	-0.930	20.306	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.055	-0.029	22.444	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.008	0.000	24.436	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.066	0.039	25.301	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.020	-0.009	20.759	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.022	19.807	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.035	0.018	16.514	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.035	0.029	15.336	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.011	-0.005	15.674	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.006	-0.016	13.431	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.779	-0.924	11.276	0.217	0.217	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.016	-0.019	10.733	0.061	0.061	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.016	0.016	11.464	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.037	0.017	6.946	0.784	0.784	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.015	0.016	6.544	0.821	0.821	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.001	-0.001	7.523	0.220	0.220	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.024	-0.012	6.694	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.024	-0.021	3.070	-0.120	0.409	1.908	-0.935	-1.502	0.000
105	A	105	LEU	0	0.009	0.000	3.922	-1.388	-1.757	0.034	0.887	-0.551	-0.004
106	A	106	GLN	0	0.005	0.013	6.626	-0.330	-0.330	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.042	-0.019	2.170	-0.859	-1.235	2.556	-0.737	-1.442	-0.007
108	A	108	LEU	0	-0.069	-0.037	2.827	-2.603	-1.013	0.457	-0.294	-1.753	-0.002
109	A	109	TYR	0	-0.055	-0.040	4.689	-0.081	-0.021	-0.001	-0.008	-0.051	0.000
110	A	110	PRO	0	0.002	0.034	7.070	0.252	0.252	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.022	-0.009	9.463	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.946	-0.966	12.997	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.007	0.015	12.645	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.843	-0.928	13.901	0.242	0.242	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.025	-0.012	9.847	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.009	-0.003	14.411	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.033	0.001	17.432	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.031	0.018	14.058	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.014	0.000	15.808	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.930	0.945	17.391	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.040	0.006	20.102	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.056	-0.025	15.625	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.003	0.019	20.041	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.057	-0.050	20.452	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.866	-0.937	19.924	0.173	0.173	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.049	-0.016	14.689	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.018	-0.010	16.065	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.018	0.003	17.504	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.003	-0.014	14.036	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.036	-0.001	11.649	0.105	0.105	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.060	-0.014	13.551	0.055	0.055	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.008	0.015	14.348	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.899	0.939	15.051	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.047	0.025	18.771	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.024	-0.010	22.040	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.801	-0.863	24.088	0.106	0.106	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.012	-0.010	26.295	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.838	0.885	28.186	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.010	-0.004	29.862	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.026	-0.022	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.039	-0.018	27.856	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.808	-0.907	25.076	0.119	0.119	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.887	0.960	25.224	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.014	0.011	21.479	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.883	0.930	25.422	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.033	-0.017	22.210	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.007	-0.004	23.708	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.005	0.016	24.078	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.002	-0.005	23.252	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.044	0.026	24.359	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.003	0.001	22.418	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.018	0.007	24.352	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.019	0.001	25.393	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.036	0.019	25.397	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.021	-0.013	26.058	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.002	0.013	23.444	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.004	-0.013	26.254	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.006	-0.023	26.319	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.012	0.003	28.433	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.006	0.021	30.129	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.022	0.010	31.165	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.922	0.970	28.439	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.056	0.029	32.001	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.018	-0.021	32.065	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.017	0.001	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.060	0.013	31.810	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	0.007	34.610	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.063	0.020	34.490	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.046	0.017	31.540	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.945	0.974	36.931	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.021	0.006	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.001	0.014	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.815	0.887	41.305	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.045	0.008	44.167	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.905	-0.949	45.998	0.036	0.036	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.793	-0.885	41.419	0.044	0.044	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.070	-0.030	41.462	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.044	0.034	40.685	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.010	-0.001	41.104	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.755	-0.856	37.511	0.078	0.078	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.035	-0.018	32.544	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.020	0.014	36.398	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.020	-0.003	31.396	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.886	-0.951	33.266	0.112	0.112	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.043	0.023	35.239	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.055	-0.020	31.644	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.003	-0.012	29.181	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.927	-0.965	32.179	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.019	0.015	35.203	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.049	-0.030	28.170	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.044	-0.021	31.606	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.878	0.948	32.484	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.016	0.012	34.444	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.893	-0.950	35.373	0.066	0.066	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.851	-0.939	36.182	0.073	0.073	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.018	0.002	33.397	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.009	0.029	36.299	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.065	-0.068	31.212	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.009	-0.017	35.743	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.033	-0.006	32.565	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.042	0.019	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.008	-0.006	32.632	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.873	-0.945	35.389	0.062	0.062	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.007	0.026	37.936	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.044	-0.023	38.762	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.010	0.007	36.836	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.009	-0.018	36.674	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.780	0.894	41.092	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.034	-0.012	40.514	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.019	0.003	37.935	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.018	0.008	40.373	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.823	-0.916	39.018	0.031	0.031	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.053	-0.030	35.013	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.897	0.947	37.934	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.933	-0.955	40.488	0.034	0.034	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.037	-0.006	33.777	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.980	36.351	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.014	-0.016	37.364	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.981	0.992	36.958	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.015	-0.005	30.744	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.967	0.977	35.939	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.006	0.015	38.542	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.062	-0.015	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.036	0.019	36.759	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.081	-0.020	31.629	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.910	0.964	33.436	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.002	-0.012	33.734	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.103	-0.035	33.156	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.015	0.011	31.688	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.044	-0.012	31.350	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.007	-0.003	25.738	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.063	0.022	28.563	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.013	-0.020	29.222	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.005	0.029	29.423	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.005	-0.011	28.981	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.043	-0.033	26.414	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.018	0.009	28.382	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.017	-0.003	27.004	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.021	0.012	28.933	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.011	-0.007	29.056	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.019	-0.005	29.928	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.840	-0.947	31.761	0.078	0.078	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.023	0.005	30.640	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.017	-0.002	26.449	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.910	28.352	0.083	0.083	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.052	-0.007	30.894	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.053	0.018	27.533	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.849	0.901	25.958	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	249	ARG	1	1.001	1.001	28.803	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.032	0.029	31.770	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.005	-0.019	27.649	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.974	-1.007	29.555	0.062	0.062	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.004	0.007	31.261	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.013	-0.018	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.822	0.913	25.616	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.003	0.018	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.026	-0.017	34.420	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.042	0.022	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.858	0.966	23.797	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.055	0.023	27.021	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.001	-0.012	21.400	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.049	0.030	24.412	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.034	-0.016	21.694	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.021	-0.009	20.464	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.020	0.017	20.889	0.016	0.016	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.020	-0.007	21.633	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.015	-0.019	20.354	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.038	0.003	19.321	-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:1:MET)