FMO DATABASE

FMODB ID: QV71Y

Calculation Name: 1X42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X42

Chain ID: A

ChEMBL ID:

UniProt ID: O58216

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3016231.304141
FMO2-HF: Nuclear repulsion	2923031.57739
FMO2-HF: Total energy	-93199.72675
FMO2-MP2: Total energy	-93471.420799

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.
-15.797	-7.495	5.604	-4.532	-9.372	-0.034

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 : -0.012 / q_NPA : 0.001

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	0.800	0.878	2.398	-3.878	-0.074	3.091	-2.344	-4.551	-0.006
4	A	4	ALA	0	0.002	0.004	3.477	1.374	1.569	0.012	0.089	-0.296	0.000
5	A	5	VAL	0	0.001	-0.001	7.047	-0.396	-0.396	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.040	-0.006	9.808	0.312	0.312	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.035	0.012	13.384	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.758	-0.874	16.833	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.001	-0.023	20.471	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.050	0.012	23.022	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.027	25.223	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.045	-0.034	19.400	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.035	-0.021	18.828	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.009	0.001	22.987	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.018	-0.007	26.699	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.068	0.023	28.646	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.791	-0.865	30.978	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.020	0.003	32.186	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.763	-0.861	30.976	-0.245	-0.245	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.025	0.025	33.635	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.752	0.869	35.215	0.221	0.221	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.020	-0.027	34.928	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.014	-0.027	34.113	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.025	-0.012	38.868	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.784	0.867	40.958	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.007	0.021	37.868	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.015	-0.007	41.003	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.825	-0.910	44.977	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.804	-0.868	44.994	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.043	-0.024	44.974	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.065	-0.018	47.780	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.023	0.011	50.550	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.952	-0.981	52.509	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.067	-0.040	53.955	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.013	0.004	54.854	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.025	50.873	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.017	0.002	49.743	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.088	0.042	46.887	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.941	0.963	45.305	0.131	0.131	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.007	0.011	45.696	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.021	0.010	45.547	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.004	0.010	39.841	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.831	-0.904	42.226	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.808	-0.869	43.096	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.002	-0.047	38.185	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.831	-0.889	36.833	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.782	0.881	38.361	0.145	0.145	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.010	-0.012	39.871	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.008	-0.017	36.596	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.820	0.900	34.006	0.231	0.231	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.836	-0.916	35.409	-0.209	-0.209	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.009	0.005	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.008	-0.023	32.388	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.054	-0.007	32.565	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.062	-0.046	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.031	0.022	33.061	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.007	0.003	29.012	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.052	-0.020	27.047	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.837	0.915	28.075	0.229	0.229	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.010	-0.024	30.161	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.042	-0.044	29.890	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.747	0.842	31.884	0.184	0.184	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.003	0.005	33.847	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.027	-0.003	30.035	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.852	0.919	34.441	0.157	0.157	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.859	-0.930	37.274	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.020	-0.005	34.973	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.777	-0.861	35.406	-0.212	-0.212	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.759	-0.842	39.285	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.865	-0.888	42.063	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.035	-0.018	40.582	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.000	0.004	43.243	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.770	0.854	44.959	0.129	0.129	0.000	0.000	0.000	0.000
74	A	74	LYS	1	1.011	1.010	46.629	0.139	0.139	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.039	-0.018	44.774	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.013	-0.013	48.720	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.982	-0.986	50.901	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.790	0.893	50.032	0.125	0.125	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.069	-0.070	49.691	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.020	0.035	54.210	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.013	0.030	48.468	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.892	0.914	52.695	0.094	0.094	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.002	-0.018	44.845	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.009	0.030	46.761	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.801	-0.906	47.145	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.052	-0.024	45.162	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	0.010	41.055	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.058	0.017	34.461	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.872	-0.924	39.047	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.036	-0.017	40.352	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.013	0.009	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.048	0.034	33.613	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.809	0.873	35.985	0.127	0.127	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.040	-0.026	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.801	0.873	32.317	0.224	0.224	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.056	-0.034	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.879	0.954	34.257	0.151	0.151	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.057	-0.043	35.946	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.064	0.054	32.195	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.825	-0.891	30.210	-0.226	-0.226	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.005	23.854	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.038	-0.044	24.167	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.010	-0.008	24.605	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.756	-0.855	20.497	-0.458	-0.458	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.012	0.007	20.144	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.035	0.009	19.241	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.875	-0.934	19.084	-0.429	-0.429	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.025	0.003	14.893	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.043	0.033	14.670	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.903	0.945	14.613	0.314	0.314	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.085	-0.044	13.825	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.009	0.005	9.421	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.813	0.886	9.720	0.391	0.391	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.027	0.001	10.057	0.123	0.123	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.764	0.877	6.366	1.593	1.593	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.033	-0.041	2.872	-1.233	-0.534	0.180	-0.118	-0.761	-0.001
117	A	117	HIS	0	-0.009	-0.005	6.333	0.453	0.453	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.011	0.008	8.830	-0.285	-0.285	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.015	0.000	11.719	0.173	0.173	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.056	-0.018	14.129	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.020	-0.012	15.222	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.008	0.007	19.214	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.713	-0.854	22.878	-0.381	-0.381	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.054	-0.045	26.061	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.693	-0.797	27.992	-0.234	-0.234	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.017	-0.048	25.782	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.946	-0.966	28.299	-0.175	-0.175	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.009	-0.030	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.013	0.002	23.612	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	-0.009	23.589	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.024	0.019	27.704	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.001	-0.001	28.882	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.029	-0.005	22.734	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.823	-0.902	26.144	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.075	-0.023	28.196	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.033	-0.017	26.565	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.026	0.001	26.736	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.021	-0.026	21.630	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.813	0.912	21.151	0.206	0.206	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.850	-0.937	20.666	-0.283	-0.283	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.080	-0.040	18.014	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.003	-0.005	15.567	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.808	-0.883	12.332	-0.548	-0.548	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.014	14.764	0.015	0.015	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.018	0.020	16.441	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.015	-0.002	17.954	0.051	0.051	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.009	-0.001	20.632	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.047	0.017	24.070	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.865	-0.887	26.412	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.799	-0.892	23.096	-0.351	-0.351	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.011	0.003	23.397	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.020	0.023	24.991	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.048	-0.031	26.226	0.022	0.022	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.011	0.016	26.362	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.798	0.886	21.764	0.544	0.544	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.005	-0.009	22.935	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.007	0.006	22.348	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.053	0.017	19.890	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.896	0.937	19.814	0.254	0.254	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.008	0.000	20.904	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.039	0.014	16.309	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.897	-0.943	16.215	-0.487	-0.487	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.041	-0.009	16.933	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.024	0.013	15.820	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.008	0.000	10.898	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.850	0.906	12.802	0.498	0.498	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.732	0.842	15.361	0.491	0.491	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.000	0.017	10.754	0.056	0.056	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.022	0.011	10.440	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.051	-0.024	6.690	0.097	0.097	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.845	0.927	5.354	1.974	1.974	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.075	0.019	8.114	-0.506	-0.506	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.856	-0.945	5.771	-1.754	-1.754	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.825	-0.884	3.605	-3.365	-2.855	0.002	-0.105	-0.407	0.000
175	A	175	ALA	0	-0.004	-0.007	5.331	-0.326	-0.281	-0.001	-0.012	-0.031	0.000
176	A	176	VAL	0	0.033	0.020	8.293	0.214	0.214	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.050	-0.039	10.513	0.172	0.172	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.005	-0.001	14.221	0.053	0.053	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.035	0.008	16.596	0.046	0.046	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.870	-0.916	20.139	-0.411	-0.411	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.081	0.030	23.450	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.039	0.006	22.333	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.001	0.008	22.431	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.846	0.897	23.277	0.347	0.347	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.726	-0.854	19.928	-0.591	-0.591	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.069	-0.007	17.726	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.047	0.027	17.989	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.015	-0.012	19.907	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.025	-0.034	14.897	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.833	0.895	12.628	1.005	1.005	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.072	-0.033	15.026	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.064	-0.027	13.720	0.066	0.066	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.000	0.001	10.973	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.064	-0.004	9.857	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.002	0.018	8.437	0.284	0.284	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.040	-0.046	10.914	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.000	-0.014	11.673	0.037	0.037	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.007	-0.004	15.831	0.033	0.033	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	0.008	19.660	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.757	-0.891	21.597	-0.332	-0.332	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.816	0.899	23.191	0.458	0.458	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.856	0.927	26.547	0.306	0.306	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.070	-0.016	27.343	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.932	-0.979	28.372	-0.278	-0.278	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.770	0.858	25.076	0.444	0.444	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.907	0.950	26.605	0.275	0.275	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.960	-0.970	27.242	-0.250	-0.250	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.018	-0.009	25.839	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.003	-0.026	22.567	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.797	-0.879	21.117	-0.403	-0.403	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.751	0.862	21.445	0.373	0.373	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.768	-0.828	12.927	-1.065	-1.065	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.023	0.007	10.578	0.011	0.011	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.026	-0.013	15.807	0.014	0.014	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.022	0.000	16.837	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.075	-0.051	19.867	0.046	0.046	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.772	-0.886	21.027	-0.435	-0.435	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.054	0.018	17.671	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.730	0.830	16.406	0.321	0.321	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.797	-0.877	16.403	-0.546	-0.546	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.039	0.024	12.222	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.004	-0.009	10.693	-0.187	-0.187	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.843	0.929	10.118	0.499	0.499	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.074	0.045	10.357	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.015	-0.010	6.110	-0.154	-0.154	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.823	-0.882	6.382	-2.393	-2.393	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.990	-0.989	7.518	-0.625	-0.625	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.046	-0.027	5.147	0.294	0.294	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.097	-0.027	2.504	-4.763	-1.714	2.320	-2.042	-3.326	-0.027

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