FMO DATABASE

FMODB ID: Q1Z7Y

Calculation Name: 2IXN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXN

Chain ID: A

ChEMBL ID:

UniProt ID: Q12461

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	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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4759377.153277
FMO2-HF: Nuclear repulsion	4637144.296579
FMO2-HF: Total energy	-122232.856698
FMO2-MP2: Total energy	-122588.588536

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-1.587	3.058	1.816	-2.563	-3.899	-0.011

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.007

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	5	LYS	1	0.854	0.920	3.731	2.343	3.830	-0.014	-0.719	-0.754	0.001
4	A	6	ARG	1	0.860	0.949	6.507	-0.143	-0.143	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.047	-0.032	9.350	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.056	0.040	12.038	0.053	0.053	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.037	-0.041	15.822	0.052	0.052	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.025	0.010	19.066	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.908	-0.971	22.479	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.804	-0.909	17.366	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.023	0.003	19.305	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.825	0.895	21.438	0.103	0.103	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.004	-0.003	17.808	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.001	-0.005	16.366	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.797	-0.869	19.706	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.849	-0.912	23.127	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.043	-0.004	17.783	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.023	-0.018	18.336	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.010	-0.013	14.215	0.020	0.020	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.838	0.937	17.129	0.201	0.201	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.013	0.010	19.984	0.017	0.017	0.000	0.000	0.000	0.000
22	A	24	HIS	0	0.011	-0.002	18.216	0.030	0.030	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.026	0.015	16.731	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.031	-0.051	19.492	0.032	0.032	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.785	0.873	22.907	0.234	0.234	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.021	0.024	20.004	0.015	0.015	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.053	0.022	20.704	0.020	0.020	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.033	-0.021	24.077	0.022	0.022	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.806	-0.879	25.787	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.007	0.001	23.219	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.010	0.016	27.127	0.014	0.014	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.785	-0.886	29.819	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.096	-0.054	29.503	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.016	0.010	31.037	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.796	0.877	33.222	0.110	0.110	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.007	0.001	35.969	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	HIS	0	-0.050	0.000	35.202	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.713	-0.814	36.117	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.009	-0.029	34.636	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.015	0.015	34.501	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.049	-0.015	36.788	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.006	-0.015	33.117	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.821	0.914	31.313	0.140	0.140	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.903	-0.957	33.768	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.018	0.011	34.201	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.064	-0.037	31.073	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.001	-0.026	26.947	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.825	-0.915	26.535	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.011	-0.002	22.340	0.005	0.005	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.032	-0.021	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.070	-0.050	25.686	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.063	0.030	22.007	0.013	0.013	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.020	0.005	18.156	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.042	-0.014	22.507	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.021	-0.020	24.474	0.011	0.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.037	0.031	17.094	0.011	0.011	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.025	-0.021	21.308	0.017	0.017	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.013	-0.009	23.251	0.012	0.012	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.045	-0.034	21.456	0.029	0.029	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.005	-0.001	18.193	0.019	0.019	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.864	0.924	22.330	0.072	0.072	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.834	-0.906	26.081	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.043	-0.024	20.556	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.046	-0.034	24.507	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.114	-0.071	26.311	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.815	0.893	24.709	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.017	0.007	24.212	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.034	-0.012	28.542	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.019	0.010	31.516	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.050	-0.040	33.021	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.860	0.935	33.336	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.788	-0.885	35.206	0.034	0.034	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.045	-0.020	36.581	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.909	-0.950	40.260	0.029	0.029	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.061	-0.031	41.394	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.004	0.005	39.369	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.886	0.927	31.648	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.038	0.024	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.058	0.045	29.380	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.763	0.884	28.997	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.004	-0.016	27.338	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.713	-0.862	26.219	0.070	0.070	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.003	0.009	20.792	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.815	0.889	21.819	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.876	-0.932	21.220	0.138	0.138	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.010	0.010	21.247	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.008	-0.014	14.645	0.020	0.020	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.743	-0.864	17.285	0.285	0.285	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.910	-0.917	17.994	0.095	0.095	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.037	0.016	15.368	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.015	-0.001	13.495	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.839	0.937	13.344	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.076	-0.046	15.733	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.011	-0.003	12.043	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.867	0.908	5.071	-0.431	-0.431	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.899	0.948	12.398	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.013	-0.005	15.879	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.039	0.025	11.969	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.895	0.920	13.266	0.156	0.156	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.112	-0.052	15.952	0.020	0.020	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.807	-0.889	18.951	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.036	-0.032	16.620	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.004	0.002	16.679	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.045	-0.015	17.601	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.046	-0.009	12.425	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.028	-0.004	11.037	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.812	-0.897	9.245	-0.343	-0.343	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.890	-0.948	5.699	-0.836	-0.836	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.020	0.025	5.793	-0.487	-0.487	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.018	-0.028	8.434	-0.059	-0.059	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.883	-0.917	2.352	-2.431	-0.662	1.505	-1.190	-2.084	-0.011
112	A	114	GLN	0	0.046	0.031	2.602	0.359	1.748	0.325	-0.654	-1.061	-0.001
113	A	115	LEU	0	0.006	0.007	5.717	0.349	0.349	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.071	-0.035	6.869	0.375	0.375	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.073	0.039	6.309	0.177	0.177	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.025	-0.024	7.977	0.057	0.057	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.018	0.015	11.079	0.097	0.097	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.786	-0.882	10.492	0.135	0.135	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.839	-0.902	12.430	0.149	0.149	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.010	-0.043	14.218	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.028	-0.034	16.711	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.068	0.034	18.871	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.068	-0.030	16.624	0.024	0.024	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.837	0.912	17.613	-0.288	-0.288	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.941	0.971	19.265	-0.175	-0.175	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.828	0.894	18.913	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.044	0.010	22.876	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.803	-0.891	22.189	0.027	0.027	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.026	0.001	21.291	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.040	0.019	22.443	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.042	0.015	21.989	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.032	0.024	18.977	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.009	0.023	17.334	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.751	-0.862	18.025	-0.160	-0.160	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.006	0.006	16.996	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.026	0.003	12.645	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.066	0.039	14.531	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.018	-0.013	16.938	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.067	-0.022	12.676	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.030	0.023	12.554	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.028	-0.019	14.023	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.024	-0.013	14.455	0.044	0.044	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.077	0.028	12.819	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.002	-0.005	13.637	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.062	-0.029	16.034	0.036	0.036	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.065	-0.032	13.945	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.074	-0.076	8.604	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.013	-0.001	15.392	0.034	0.034	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.026	-0.003	16.364	0.040	0.040	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.007	-0.007	19.186	0.038	0.038	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.042	0.021	22.107	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.016	0.013	23.886	0.016	0.016	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.013	0.010	25.997	0.011	0.011	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.023	-0.021	28.513	0.015	0.015	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.749	-0.847	25.399	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.030	-0.033	26.134	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.028	-0.010	27.182	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.018	0.013	28.400	0.015	0.015	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.022	0.015	21.701	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.003	0.008	25.326	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.040	-0.031	27.613	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.874	0.968	28.357	0.123	0.123	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.025	0.008	21.789	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	PHE	0	0.027	-0.003	22.845	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.002	0.012	25.318	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.771	-0.861	26.606	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.056	0.023	19.838	0.007	0.007	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.005	0.011	24.617	0.012	0.012	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.801	0.877	27.094	0.076	0.076	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.023	-0.006	23.848	0.011	0.011	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.005	0.024	20.842	0.018	0.018	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.811	0.868	26.210	0.059	0.059	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.047	-0.001	28.797	0.008	0.008	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.002	-0.007	23.197	0.009	0.009	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.759	-0.864	27.435	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.045	-0.038	29.281	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.824	0.935	28.514	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.003	-0.030	25.994	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.020	-0.002	29.575	0.009	0.009	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.004	0.010	24.327	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.857	-0.936	27.457	0.016	0.016	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.045	0.017	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.013	-0.001	23.758	0.005	0.005	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.035	0.016	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.095	-0.047	24.578	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.044	-0.040	26.033	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	GLY	0	-0.004	0.001	29.667	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.010	-0.009	32.733	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	TRP	0	-0.019	-0.009	34.126	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.042	0.023	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.048	-0.018	30.827	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.745	-0.870	30.550	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.871	-0.913	30.478	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.092	-0.059	26.948	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.081	-0.060	25.442	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.004	-0.026	26.258	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.014	-0.010	22.799	0.004	0.004	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.005	0.007	26.864	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.024	0.006	29.777	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.028	-0.007	27.854	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.066	0.009	24.787	0.004	0.004	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.015	0.018	30.852	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.017	-0.017	34.044	0.005	0.005	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.025	-0.014	32.486	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.016	0.005	34.108	0.006	0.006	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.032	-0.008	36.491	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.077	-0.047	37.365	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.017	-0.016	39.982	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.005	0.036	42.719	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	LYN	0	0.063	0.024	44.645	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.010	0.003	47.750	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.012	0.016	43.350	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.777	0.862	44.987	0.047	0.047	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.016	0.016	41.856	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ILE	0	0.064	0.027	43.395	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.037	-0.027	45.152	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.031	-0.009	40.631	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.020	-0.006	43.748	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.030	-0.002	46.674	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.069	0.016	46.512	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.862	-0.914	46.749	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.048	-0.035	46.405	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.023	-0.012	41.700	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.946	-0.977	42.576	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.046	-0.011	43.894	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.003	-0.031	41.720	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.004	0.028	39.383	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	HIS	0	0.015	-0.001	37.581	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.772	0.863	37.832	0.051	0.051	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.035	-0.013	36.781	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.014	0.008	30.443	0.004	0.004	0.000	0.000	0.000	0.000
232	A	234	TYR	0	0.000	0.004	34.106	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.032	0.006	36.002	0.004	0.004	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.048	0.040	36.009	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.049	-0.003	31.907	0.004	0.004	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.032	0.023	35.128	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.004	-0.005	38.640	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.037	-0.019	33.020	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.040	0.012	34.812	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.006	-0.019	38.288	0.005	0.005	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.877	0.952	39.390	0.023	0.023	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.020	0.021	36.410	0.003	0.003	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.853	0.932	39.872	0.027	0.027	0.000	0.000	0.000	0.000
244	A	246	SER	0	0.027	0.013	42.585	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.072	-0.041	45.447	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.029	0.040	45.413	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.020	-0.007	46.211	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.026	0.007	39.638	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.837	0.896	41.878	0.028	0.028	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.067	-0.029	42.775	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	HIS	0	-0.082	-0.038	35.423	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.029	-0.011	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.022	0.003	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.008	0.014	34.992	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.011	0.003	35.160	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.833	-0.929	38.574	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.794	-0.852	41.227	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.052	-0.029	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.037	-0.027	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.031	0.013	43.409	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.070	-0.026	40.985	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.961	0.960	44.249	0.044	0.044	0.000	0.000	0.000	0.000
263	A	265	THR	0	0.004	-0.007	43.961	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	TRP	0	0.110	0.062	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.053	0.035	39.009	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.785	0.869	38.789	0.067	0.067	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.016	0.018	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.033	0.023	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.812	-0.890	33.928	-0.084	-0.084	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.037	-0.016	34.389	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	273	MET	0	0.020	0.020	31.138	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.038	0.016	29.569	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.869	0.934	29.525	0.079	0.079	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.013	0.021	30.498	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.025	-0.010	22.404	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.933	0.959	25.584	0.138	0.138	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.016	0.026	26.002	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.839	-0.921	26.668	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.007	-0.003	22.182	0.009	0.009	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.023	-0.017	20.226	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.025	0.009	21.990	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.751	0.875	23.499	0.088	0.088	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.060	0.033	19.875	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.019	-0.021	20.093	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	ILE	0	0.019	0.011	19.203	0.012	0.012	0.000	0.000	0.000	0.000
286	A	288	MET	0	-0.002	0.010	17.505	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.040	-0.022	15.489	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.060	-0.040	14.381	0.044	0.044	0.000	0.000	0.000	0.000
289	A	291	PHE	0	0.007	0.009	12.648	0.014	0.014	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.013	-0.018	7.388	0.106	0.106	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.028	-0.001	8.893	0.018	0.018	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.053	0.016	6.016	-0.485	-0.485	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.852	-0.915	5.950	-0.985	-0.985	0.000	0.000	0.000	0.000
294	A	296	PHE	0	-0.004	0.027	7.467	0.347	0.347	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.061	-0.029	9.829	0.256	0.256	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.056	0.045	10.043	-0.073	-0.073	0.000	0.000	0.000	0.000
297	A	299	CYS	0	-0.046	-0.016	10.413	0.212	0.212	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)