FMO DATABASE

FMODB ID: ZV48N

Calculation Name: 1L2F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X298

Base Structure: X-ray

Registration Date: 2023-09-24

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4308658.358899
FMO2-HF: Nuclear repulsion	4177998.855289
FMO2-HF: Total energy	-130659.503609
FMO2-MP2: Total energy	-131047.802422

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.
-27.273	-28.686	20.443	-7.779	-11.25	0.013

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 : 0.052 / q_NPA : 0.052

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	ILE	0	0.008	-0.015	2.485	-5.771	-2.806	1.829	-2.224	-2.569	-0.008
4	A	4	GLY	0	0.031	0.024	2.458	-3.200	-1.531	2.174	-1.724	-2.119	-0.016
5	A	5	LEU	0	-0.024	-0.002	2.909	-1.655	-1.202	0.903	-0.011	-1.345	-0.011
6	A	6	LEU	0	0.067	0.010	4.575	0.338	0.412	-0.001	-0.003	-0.071	0.000
7	A	7	GLU	-1	-0.937	-0.937	3.901	-2.074	-1.895	0.001	-0.019	-0.161	0.000
8	A	8	ALA	0	0.009	-0.002	2.806	0.398	0.800	0.111	-0.123	-0.389	-0.001
9	A	9	LEU	0	-0.047	-0.029	4.815	0.860	0.918	-0.001	-0.005	-0.052	0.000
10	A	10	ASP	-1	-0.781	-0.879	7.855	-0.770	-0.770	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.001	-0.003	7.490	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.069	-0.045	8.674	0.280	0.280	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.795	-0.889	10.433	-0.327	-0.327	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.963	-0.977	12.987	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.878	-0.913	12.019	0.386	0.386	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.773	0.858	11.177	-0.353	-0.353	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.035	0.036	15.312	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.076	-0.028	13.057	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.023	0.006	13.590	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.882	0.909	11.515	0.853	0.853	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.815	-0.894	12.948	-0.512	-0.512	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.875	-0.928	14.962	0.052	0.052	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.044	-0.029	9.816	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	0.002	10.884	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.061	0.041	12.878	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.051	-0.012	14.630	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.013	0.005	8.181	0.061	0.061	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.726	-0.854	12.773	-0.472	-0.472	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.927	0.957	14.645	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.006	-0.003	13.582	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.011	0.000	9.959	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.066	0.047	14.046	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.073	-0.032	17.664	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.019	0.011	14.157	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.029	0.019	16.121	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.963	0.958	17.129	0.051	0.051	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.825	0.900	18.657	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.062	-0.031	15.310	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.008	0.004	14.856	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.017	0.007	19.759	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.013	-0.020	23.262	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.010	0.016	24.553	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.952	1.003	23.261	0.229	0.229	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.031	0.025	24.757	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.036	-0.027	20.133	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.905	-0.940	19.777	-0.270	-0.270	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.077	-0.052	13.598	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.027	0.020	15.718	0.038	0.038	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.033	-0.020	9.804	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.813	-0.908	12.434	-0.843	-0.843	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.769	0.832	12.465	0.403	0.403	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.002	0.018	14.497	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.030	-0.028	11.649	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	0.009	8.222	-0.358	-0.358	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.061	-0.050	8.326	-0.356	-0.356	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.029	-0.017	7.676	0.189	0.189	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.916	0.977	11.596	0.836	0.836	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.023	15.116	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.024	-0.032	17.524	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.024	-0.033	21.316	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.038	-0.018	23.585	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.068	-0.031	26.599	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.882	-0.939	30.335	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.040	-0.015	33.487	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.030	0.013	35.764	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.949	-0.998	39.204	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.931	-0.954	41.156	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.074	-0.060	38.385	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.902	-0.919	39.326	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.785	-0.888	33.464	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.011	0.001	33.934	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.113	-0.054	29.889	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.073	-0.074	29.533	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.020	31.494	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.026	-0.024	32.762	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.081	0.055	35.641	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.031	0.006	37.640	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.839	-0.920	38.762	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.954	-0.963	34.516	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	-0.007	33.856	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.820	0.910	33.960	0.130	0.130	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.735	0.878	35.357	0.151	0.151	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.028	-0.010	29.237	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.772	-0.869	28.492	-0.281	-0.281	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.009	0.002	29.712	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.017	0.010	32.866	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.009	-0.010	33.804	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.926	-0.965	35.906	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.017	0.004	37.653	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.042	0.035	37.390	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.077	-0.031	34.095	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.016	-0.021	28.200	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.006	0.018	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.785	0.853	24.515	0.290	0.290	0.000	0.000	0.000	0.000
95	A	95	LYS	1	1.036	1.038	25.308	0.214	0.214	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.854	-0.917	18.321	-0.593	-0.593	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.047	-0.020	19.519	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.020	0.018	17.889	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.022	-0.008	15.875	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.957	0.967	13.794	0.550	0.550	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.014	-0.004	11.745	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.049	0.024	11.447	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.028	0.012	8.724	0.089	0.089	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.907	0.961	5.692	2.000	2.000	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.069	0.038	7.309	0.481	0.481	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.006	-0.001	8.509	0.334	0.334	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.049	0.025	3.811	-0.070	0.286	0.010	-0.120	-0.246	0.001
108	A	108	GLN	0	-0.009	-0.007	5.668	2.084	2.084	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.002	-0.007	7.639	0.193	0.193	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.035	0.010	5.823	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.842	0.904	2.428	-17.774	-25.343	15.417	-3.550	-4.298	0.048
112	A	112	GLN	0	-0.001	0.005	7.565	-0.480	-0.480	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.041	0.025	10.517	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.045	0.027	5.540	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.016	-0.006	8.979	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.060	-0.041	11.700	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.896	0.941	12.868	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.038	0.022	10.042	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.977	0.983	14.241	-0.761	-0.761	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.889	-0.915	17.260	0.251	0.251	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.040	0.033	16.849	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.897	-0.937	18.066	0.424	0.424	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.790	0.858	19.794	-0.334	-0.334	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.800	-0.872	22.290	0.087	0.087	0.000	0.000	0.000	0.000
125	A	125	LYN	0	0.074	0.061	20.804	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.048	-0.047	22.496	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.014	-0.027	25.763	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.848	-0.888	25.657	0.123	0.123	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.850	0.888	24.434	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.066	-0.058	27.277	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.035	-0.030	31.310	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.921	-0.957	30.398	0.127	0.127	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.020	0.002	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.818	0.907	36.276	-0.089	-0.089	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.010	0.015	38.476	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.045	-0.028	38.888	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.021	-0.019	41.433	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.008	0.011	36.288	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.002	-0.006	38.459	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.014	0.001	36.454	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.851	-0.908	33.377	0.241	0.241	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.014	-0.005	36.576	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.046	0.000	33.087	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.777	0.862	32.737	-0.205	-0.205	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.009	0.006	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.012	0.000	39.058	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.006	0.003	43.719	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.857	-0.938	45.638	0.087	0.087	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.088	-0.056	38.377	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.039	0.042	41.219	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.842	-0.900	35.465	0.167	0.167	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.003	-0.008	36.113	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.849	0.901	29.461	-0.262	-0.262	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.048	0.022	32.010	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.034	0.028	29.570	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.904	0.934	23.874	-0.278	-0.278	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.022	0.012	26.636	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.760	-0.862	28.839	0.248	0.248	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.050	-0.034	31.245	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.943	0.979	34.423	-0.135	-0.135	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.061	0.045	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.008	-0.024	41.352	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.922	0.960	44.135	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.920	0.959	47.312	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.806	-0.875	45.167	0.081	0.081	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.038	0.013	44.340	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.010	0.005	48.061	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.060	-0.048	51.417	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.040	0.021	53.837	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.779	-0.840	48.768	0.106	0.106	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.820	-0.900	49.378	0.111	0.111	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.055	-0.031	43.964	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.848	0.912	44.758	-0.120	-0.120	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.006	-0.009	39.863	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.002	0.002	39.052	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.849	-0.911	40.097	0.136	0.136	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.020	38.045	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.031	-0.010	41.022	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.815	0.907	41.131	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.037	-0.027	39.057	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.048	0.019	41.159	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.033	-0.011	36.885	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.001	-0.002	40.013	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.779	-0.888	38.055	0.081	0.081	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.041	-0.026	32.346	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.028	34.044	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.866	0.908	27.158	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.004	0.013	30.835	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.028	0.008	29.101	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.892	0.929	26.912	-0.194	-0.194	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.027	0.026	26.339	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.015	0.000	26.369	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.830	0.914	29.357	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.046	0.036	32.095	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.044	-0.016	35.263	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.010	0.003	37.885	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.047	-0.061	40.674	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.742	0.833	44.320	-0.109	-0.109	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.841	0.945	46.851	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.034	0.015	46.486	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.011	-0.014	49.586	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.814	-0.919	47.314	0.072	0.072	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.005	0.001	44.836	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.029	0.007	47.517	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.001	0.001	48.785	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.030	0.012	45.670	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.037	-0.023	46.145	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.024	-0.012	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.790	0.896	45.609	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.022	-0.005	41.713	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.863	-0.941	45.695	0.112	0.112	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.055	-0.016	48.805	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.059	0.039	47.875	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.813	-0.910	48.890	0.075	0.075	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.028	-0.013	50.314	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.873	-0.920	43.915	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.038	-0.033	47.233	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.018	0.028	48.560	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.014	-0.003	51.302	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.020	-0.020	53.632	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.806	-0.889	53.558	0.052	0.052	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.006	-0.019	51.932	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.837	0.928	55.416	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.010	0.008	57.996	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.016	-0.004	53.625	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.010	0.006	57.560	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.821	0.882	50.301	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.800	-0.858	57.244	0.051	0.051	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.001	0.016	53.525	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.021	-0.005	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.093	-0.041	56.474	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.732	0.821	59.372	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.029	0.002	55.454	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.709	0.854	58.604	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.031	0.003	55.606	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.007	0.011	58.710	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.012	-0.004	56.813	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.023	0.003	58.781	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.012	-0.015	58.076	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.081	-0.035	54.926	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.789	-0.894	57.575	0.051	0.051	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.032	-0.013	59.490	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.098	-0.058	60.222	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.009	0.003	57.079	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.750	-0.854	60.340	0.051	0.051	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.027	0.005	59.019	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.013	-0.003	58.878	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.006	0.001	60.256	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.041	0.027	55.889	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.025	-0.020	55.669	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.039	-0.018	56.182	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.077	0.029	56.073	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.798	-0.870	54.208	0.080	0.080	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.008	-0.009	56.999	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.016	-0.003	58.869	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.052	-0.039	53.651	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.794	0.876	52.392	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.013	-0.003	53.208	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.030	-0.004	55.388	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.013	0.009	49.852	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.048	0.029	50.791	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.013	51.976	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.781	0.894	51.499	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.725	-0.841	45.968	0.123	0.123	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.005	-0.007	49.561	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.826	0.905	47.837	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.001	-0.008	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.818	-0.854	54.586	0.073	0.073	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.900	57.010	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.052	0.011	54.912	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.791	-0.833	58.830	0.056	0.056	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.045	0.008	58.097	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.055	-0.019	60.825	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.876	0.918	62.346	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.014	0.003	61.920	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.024	-0.037	64.016	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.858	-0.926	66.123	0.037	0.037	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.815	-0.892	67.953	0.032	0.032	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.018	0.001	70.126	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.825	0.911	71.182	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.015	-0.007	71.028	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.048	0.006	64.656	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.006	-0.014	68.172	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.023	-0.021	70.355	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.013	-0.019	67.242	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.006	0.013	66.029	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.033	-0.017	66.879	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.032	0.014	66.120	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.035	-0.007	67.848	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.054	-0.017	70.525	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.027	0.010	73.555	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.033	-0.022	74.017	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.035	-0.011	76.671	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.792	-0.885	79.483	0.029	0.029	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.026	-0.019	74.745	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.846	-0.912	78.042	0.027	0.027	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.005	-0.010	75.712	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.041	-0.030	78.185	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.815	-0.891	76.913	0.025	0.025	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.940	0.959	75.671	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.876	-0.931	72.577	0.026	0.026	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.037	-0.024	72.534	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.805	0.916	69.100	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.012	0.005	72.051	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.009	-0.001	74.753	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.799	0.898	76.638	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.010	-0.002	74.169	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.008	0.001	77.656	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.049	0.018	76.605	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.074	0.031	79.119	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.034	0.007	80.866	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.026	-0.015	81.135	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.025	0.011	76.709	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.044	0.040	76.646	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.011	-0.010	75.868	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.028	-0.003	71.793	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.038	0.017	71.907	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.018	0.024	71.772	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.046	0.016	69.700	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	LYN	0	0.049	0.024	67.404	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.037	0.019	68.175	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.018	0.012	68.829	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLN	0	0.024	0.013	64.827	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.049	-0.023	65.826	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.081	0.039	67.630	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.788	0.861	64.412	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.004	-0.008	60.757	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.035	0.022	64.036	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.006	0.015	66.500	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.810	0.876	60.566	-0.052	-0.052	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.055	-0.006	60.610	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.002	-0.015	62.785	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.014	0.005	65.065	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.010	-0.004	65.796	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.882	0.937	68.495	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.018	0.001	70.632	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.775	-0.859	73.700	0.033	0.033	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.005	-0.007	73.318	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.828	0.897	77.675	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.005	0.017	81.327	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.038	0.013	83.190	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	MET	0	0.019	0.022	85.429	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.065	-0.039	87.501	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.002	-0.003	85.963	0.001	0.001	0.000	0.000	0.000	0.000

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