FMO DATABASE

FMODB ID: 6Y12Z

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	OptHSide
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	-4309822.7704
FMO2-HF: Nuclear repulsion	4179165.226848
FMO2-HF: Total energy	-130657.543552
FMO2-MP2: Total energy	-131046.169373

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.
-31.217	-37.522	27.612	-10.061	-11.247	0.016

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 : 0.043 / q_NPA : 0.044

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	0.054	0.004	2.329	-6.167	-3.081	2.185	-2.526	-2.746	-0.014
4	A	4	GLY	0	0.015	0.014	2.669	-3.555	-1.522	0.927	-1.307	-1.653	-0.013
5	A	5	LEU	0	-0.024	-0.009	2.816	-2.727	-1.767	1.087	-0.666	-1.381	-0.011
6	A	6	LEU	0	0.040	0.002	4.542	0.310	0.385	-0.001	-0.003	-0.071	0.000
7	A	7	GLU	-1	-0.938	-0.947	3.377	-2.924	-2.541	0.023	-0.072	-0.333	0.000
8	A	8	ALA	0	0.013	0.004	3.201	0.799	1.118	0.020	-0.076	-0.263	-0.001
9	A	9	LEU	0	-0.050	-0.026	4.973	0.804	0.852	-0.001	-0.003	-0.044	0.000
10	A	10	ASP	-1	-0.757	-0.864	7.996	-0.833	-0.833	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.011	-0.012	7.091	0.121	0.121	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.062	-0.041	8.666	0.334	0.334	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.820	-0.899	10.384	-0.335	-0.335	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.967	-0.974	12.665	-0.419	-0.419	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.925	-0.951	11.919	0.436	0.436	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.783	0.866	11.320	-0.357	-0.357	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.028	0.030	15.234	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.058	-0.022	13.139	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.048	0.024	13.793	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.910	0.921	11.758	0.920	0.920	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.826	-0.884	13.274	-0.501	-0.501	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.888	-0.928	15.384	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.038	-0.032	10.242	0.074	0.074	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	0.000	11.396	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.084	0.048	13.254	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.057	-0.029	15.041	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	0.003	8.606	0.077	0.077	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.765	-0.893	13.129	-0.500	-0.500	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.951	0.971	14.935	0.154	0.154	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	0.001	14.077	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.007	0.009	10.408	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.050	0.051	14.477	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.049	-0.027	18.079	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.000	0.002	14.116	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.049	0.014	16.220	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.941	0.973	17.469	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.798	0.894	19.118	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.063	-0.028	15.245	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.017	-0.004	14.773	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.025	0.015	19.679	0.032	0.032	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.004	-0.029	22.780	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.003	0.007	25.154	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.979	1.009	23.952	0.250	0.250	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.030	0.022	25.045	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.028	-0.017	19.994	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.901	-0.941	20.230	-0.280	-0.280	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.083	-0.052	14.000	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.028	0.014	16.032	0.033	0.033	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.037	-0.017	9.836	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.828	-0.918	12.828	-0.878	-0.878	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.817	0.871	12.453	0.408	0.408	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.004	0.018	14.294	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.012	-0.028	11.634	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.013	8.721	-0.376	-0.376	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.082	-0.054	8.671	-0.466	-0.466	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.023	-0.021	8.184	0.222	0.222	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.893	0.975	11.753	0.901	0.901	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.015	-0.022	15.447	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.004	-0.019	17.839	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.023	-0.027	21.544	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.027	-0.024	24.155	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.071	-0.034	27.052	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.910	-0.953	30.758	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.034	-0.011	33.941	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.019	0.007	36.263	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.939	-0.983	39.655	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.941	-0.961	41.608	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.078	-0.063	39.256	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.907	-0.925	39.434	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.820	-0.894	33.999	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.018	0.005	34.610	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.105	-0.049	30.545	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.052	-0.063	30.216	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	0.007	32.141	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.013	-0.016	33.062	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.088	0.059	36.008	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.055	0.012	37.781	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.871	-0.937	39.653	-0.149	-0.149	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.965	-0.977	34.880	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.031	-0.009	34.105	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.818	0.911	34.386	0.140	0.140	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.813	0.914	35.840	0.153	0.153	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.036	-0.012	29.871	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.824	-0.915	29.030	-0.300	-0.300	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.009	-0.008	29.959	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.023	0.010	33.034	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.001	-0.005	35.104	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.906	-0.974	36.518	-0.129	-0.129	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	-0.003	38.162	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.016	0.020	37.782	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.041	-0.018	34.551	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.018	-0.019	28.963	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.013	0.006	29.864	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.814	0.911	24.480	0.298	0.298	0.000	0.000	0.000	0.000
95	A	95	LYS	1	1.055	1.044	25.884	0.239	0.239	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.868	-0.919	18.551	-0.637	-0.637	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.064	-0.037	20.225	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.005	0.011	18.286	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.028	0.007	16.801	0.060	0.060	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.922	0.961	13.395	0.623	0.623	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.012	-0.022	12.086	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.089	0.047	12.566	0.076	0.076	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.007	-0.001	8.965	0.053	0.053	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.945	0.963	6.022	1.848	1.848	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.079	0.040	7.465	0.341	0.341	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.013	0.007	8.950	0.358	0.358	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.039	0.022	4.131	0.204	0.423	0.001	-0.085	-0.136	0.000
108	A	108	GLN	0	-0.016	-0.014	6.287	1.021	1.021	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.001	0.010	8.192	0.128	0.128	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.054	0.017	6.315	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.882	0.933	2.276	-18.116	-31.544	23.371	-5.323	-4.620	0.055
112	A	112	GLN	0	-0.026	-0.017	7.813	-0.471	-0.471	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.045	0.032	10.749	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.051	0.022	5.755	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.015	-0.003	9.464	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.074	-0.047	12.024	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.888	0.943	12.964	-0.212	-0.212	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.063	0.036	10.314	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.922	0.959	14.534	-0.801	-0.801	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.875	-0.913	17.471	0.240	0.240	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.062	0.043	16.901	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.887	-0.955	18.204	0.473	0.473	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.796	0.870	19.912	-0.369	-0.369	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.893	-0.937	22.169	0.080	0.080	0.000	0.000	0.000	0.000
125	A	125	LYN	0	0.066	0.038	20.334	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.051	-0.039	22.745	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.016	-0.025	25.942	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.866	-0.893	25.836	0.127	0.127	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.895	0.937	24.116	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.022	0.008	27.177	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.017	-0.024	31.446	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.938	-0.974	30.755	0.133	0.133	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.050	-0.016	32.948	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.824	0.912	36.174	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.003	0.004	38.389	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.050	-0.023	38.891	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.016	-0.018	41.355	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.022	0.020	36.323	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.032	-0.029	38.454	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.021	-0.003	36.492	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.888	-0.944	33.537	0.256	0.256	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.006	-0.003	36.552	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.046	-0.002	32.997	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.834	0.891	33.098	-0.221	-0.221	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.011	0.010	39.147	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.028	-0.004	39.396	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.000	-0.002	43.559	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.865	-0.944	45.959	0.095	0.095	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.064	-0.036	38.460	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.042	0.050	41.316	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.850	-0.903	35.604	0.180	0.180	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.020	0.002	36.616	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.865	0.912	29.702	-0.280	-0.280	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.026	0.009	32.217	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.014	0.012	29.683	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.872	0.916	23.593	-0.315	-0.315	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.030	0.002	26.865	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.798	-0.891	28.972	0.265	0.265	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.049	-0.030	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.938	0.993	34.768	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.032	0.032	38.209	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.003	-0.029	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.971	0.979	44.048	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.874	0.942	47.239	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.810	-0.875	45.013	0.087	0.087	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.008	0.012	44.502	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.004	0.003	48.109	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.041	-0.024	51.276	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.013	0.003	53.898	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.796	-0.851	48.667	0.114	0.114	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.848	-0.911	49.394	0.117	0.117	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.041	-0.027	43.792	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.850	0.907	44.719	-0.129	-0.129	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.021	0.002	39.688	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.017	-0.007	38.921	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.851	-0.915	39.954	0.148	0.148	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.002	38.262	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.043	-0.014	40.989	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.892	0.950	41.132	-0.127	-0.127	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.029	-0.021	39.195	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.060	0.029	41.526	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.020	0.006	36.841	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.012	-0.005	40.005	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.771	-0.893	37.960	0.086	0.086	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.025	0.003	32.079	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.025	34.432	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.904	0.937	27.608	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.003	0.012	30.819	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.076	0.050	29.042	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.825	0.889	27.421	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.039	0.021	26.450	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.007	0.012	26.545	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.828	0.905	29.600	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.054	0.032	32.084	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.031	-0.013	35.116	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.014	-0.008	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.030	-0.062	40.850	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.751	0.833	44.478	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.854	0.942	46.859	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.021	0.014	46.546	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.030	0.006	49.652	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.829	-0.924	47.252	0.077	0.077	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.009	0.004	44.804	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.018	0.002	47.809	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.010	0.005	48.514	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.019	-0.008	45.813	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.029	-0.026	46.075	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.044	-0.023	47.733	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.813	0.907	45.283	-0.090	-0.090	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.030	0.000	41.836	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.942	-0.984	45.735	0.118	0.118	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.034	-0.011	48.763	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.063	0.043	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.830	-0.924	49.080	0.080	0.080	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.006	0.001	49.859	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.864	-0.920	43.829	0.099	0.099	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.104	-0.056	47.064	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.054	0.033	48.667	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.059	-0.039	51.369	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.001	0.000	53.572	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.801	-0.879	53.508	0.056	0.056	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.004	-0.015	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.817	0.925	55.319	-0.050	-0.050	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.027	0.011	57.876	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.026	0.004	53.606	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.009	0.009	57.517	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.803	0.872	50.124	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.795	-0.840	57.080	0.055	0.055	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.014	-0.004	53.397	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.013	0.002	55.371	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.082	-0.044	56.575	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.748	0.830	59.308	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.038	0.007	55.394	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.723	0.878	58.452	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.038	-0.006	55.526	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.030	-0.008	58.732	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.010	-0.008	56.494	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.015	-0.011	58.328	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.003	0.017	58.022	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.108	-0.043	54.826	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.786	-0.910	57.193	0.055	0.055	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.028	-0.013	59.192	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.083	-0.046	59.989	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.009	0.007	56.615	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.764	-0.862	59.902	0.055	0.055	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.021	0.002	58.848	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.008	0.004	58.667	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.000	0.006	59.850	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.036	0.021	55.558	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.033	-0.022	55.304	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.050	-0.028	56.032	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.078	0.029	56.022	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.791	-0.870	53.954	0.087	0.087	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.020	-0.011	57.288	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.037	-0.024	58.660	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.033	-0.029	53.555	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.834	0.902	52.227	-0.084	-0.084	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.007	-0.004	53.024	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.030	0.012	55.122	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.006	-0.003	49.659	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.040	0.021	50.772	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.029	51.931	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.852	0.935	51.380	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.716	-0.828	46.030	0.133	0.133	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.018	-0.010	49.784	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.832	0.900	48.195	-0.121	-0.121	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.012	-0.010	53.745	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.812	-0.851	54.656	0.078	0.078	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.843	0.903	57.211	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.045	0.012	54.947	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.808	-0.853	58.867	0.060	0.060	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.059	0.022	57.850	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.055	-0.029	60.508	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.879	0.919	62.019	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.014	0.012	61.751	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.012	-0.020	63.833	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.869	-0.933	65.896	0.040	0.040	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.861	-0.931	67.750	0.034	0.034	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.012	-0.004	69.805	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.866	0.930	70.863	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.030	0.013	70.905	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.028	0.010	64.707	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.010	-0.023	68.395	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.032	-0.018	70.269	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.038	-0.026	66.927	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.010	0.020	66.182	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.057	-0.023	67.158	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.011	-0.050	66.215	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.007	0.020	67.764	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.069	0.004	70.522	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.008	-0.002	73.149	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.011	-0.015	74.099	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.039	-0.020	76.731	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.818	-0.912	79.575	0.031	0.031	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.029	-0.001	74.570	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.918	-0.970	77.899	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.024	0.003	75.633	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.028	-0.004	78.178	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.739	-0.890	76.739	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.836	0.922	75.632	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.910	-0.946	73.338	0.027	0.027	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.069	-0.037	72.129	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.894	0.952	68.613	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.034	0.025	72.054	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.014	-0.013	74.739	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.865	0.933	76.493	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.008	-0.002	74.399	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.033	0.011	77.898	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.025	0.005	76.478	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.062	0.029	79.087	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.053	0.018	80.897	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.023	-0.015	81.256	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.024	0.013	76.513	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.053	0.040	76.835	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.019	-0.007	75.799	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.019	0.004	71.658	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.047	0.020	71.965	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.007	0.023	71.900	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.039	0.014	69.706	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	LYN	0	0.097	0.068	67.394	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.002	0.005	68.592	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.030	-0.006	69.312	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLN	0	0.006	-0.020	64.770	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.034	-0.007	65.921	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.092	0.042	67.554	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.798	0.878	64.204	-0.054	-0.054	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.002	-0.012	60.718	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.035	0.023	63.932	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.018	0.003	66.417	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.801	0.877	60.841	-0.056	-0.056	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.034	0.005	60.568	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.013	-0.013	62.739	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.001	0.006	65.285	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.040	-0.019	65.809	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.905	0.951	68.799	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.012	0.000	70.665	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.799	-0.876	73.440	0.035	0.035	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.002	-0.001	73.152	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.834	0.894	77.422	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.003	0.032	81.072	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.047	0.023	83.130	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	MET	0	0.006	0.022	85.437	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.071	-0.055	87.766	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.010	0.009	86.403	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)