FMO DATABASE

FMODB ID: R9R98

Calculation Name: 1L1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ41

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2712629.768699
FMO2-HF: Nuclear repulsion	2627794.096497
FMO2-HF: Total energy	-84835.672202
FMO2-MP2: Total energy	-85089.134711

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:24:ASP)

Summations of interaction energy for fragment #1(A:24:ASP)

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.
118.829	119.907	10.218	-6.074	-5.222	-0.04

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.948

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	26	GLU	-1	-0.928	-0.960	1.863	35.913	36.336	10.194	-5.814	-4.803	-0.041
4	A	27	SER	0	-0.011	-0.010	2.878	-3.571	-2.983	0.025	-0.228	-0.385	0.001
5	A	28	PRO	0	0.030	0.007	5.571	0.472	0.472	0.000	0.000	0.000	0.000
6	A	29	ILE	0	0.029	0.010	8.745	-0.206	-0.206	0.000	0.000	0.000	0.000
7	A	30	VAL	0	0.029	0.021	5.503	-1.385	-1.385	0.000	0.000	0.000	0.000
8	A	31	ASN	0	-0.020	-0.006	4.752	0.676	0.743	-0.001	-0.032	-0.034	0.000
9	A	32	VAL	0	-0.017	0.003	8.230	-1.036	-1.036	0.000	0.000	0.000	0.000
10	A	33	VAL	0	0.003	-0.007	10.541	-1.306	-1.306	0.000	0.000	0.000	0.000
11	A	34	GLU	-1	-0.901	-0.963	8.016	27.967	27.967	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.074	-0.025	10.897	-0.995	-0.995	0.000	0.000	0.000	0.000
13	A	36	CYS	0	-0.032	-0.020	13.089	-1.623	-1.623	0.000	0.000	0.000	0.000
14	A	37	ALA	0	0.034	0.014	14.700	-1.209	-1.209	0.000	0.000	0.000	0.000
15	A	38	PRO	0	-0.016	-0.015	15.216	-1.061	-1.061	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.007	0.011	18.200	-0.726	-0.726	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.031	-0.009	19.571	-0.868	-0.868	0.000	0.000	0.000	0.000
18	A	41	VAL	0	-0.047	-0.020	21.684	0.276	0.276	0.000	0.000	0.000	0.000
19	A	42	LYS	1	0.806	0.903	24.497	-10.617	-10.617	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.002	-0.018	26.879	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.799	-0.893	30.522	9.734	9.734	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.016	0.024	33.390	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	46	VAL	0	0.022	0.011	37.175	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.895	0.947	39.743	-7.041	-7.041	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.030	-0.032	42.550	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.040	-0.005	45.607	0.062	0.062	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.817	0.914	40.911	-7.302	-7.302	0.000	0.000	0.000	0.000
28	A	51	THR	0	-0.078	-0.068	43.572	0.022	0.022	0.000	0.000	0.000	0.000
29	A	52	SER	0	-0.008	0.011	43.090	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	53	PHE	0	0.084	0.043	38.526	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	54	PHE	0	-0.046	-0.004	38.905	0.191	0.191	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.790	-0.902	37.975	7.631	7.631	0.000	0.000	0.000	0.000
33	A	56	PRO	0	-0.020	-0.024	38.327	0.193	0.193	0.000	0.000	0.000	0.000
34	A	57	TYR	0	-0.048	-0.046	32.988	0.185	0.185	0.000	0.000	0.000	0.000
35	A	58	PHE	0	0.003	-0.009	32.042	0.268	0.268	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.892	-0.941	33.895	8.095	8.095	0.000	0.000	0.000	0.000
37	A	60	GLN	0	0.017	0.011	35.220	0.221	0.221	0.000	0.000	0.000	0.000
38	A	61	PHE	0	0.015	0.000	27.033	0.151	0.151	0.000	0.000	0.000	0.000
39	A	62	PHE	0	0.000	-0.016	28.158	0.252	0.252	0.000	0.000	0.000	0.000
40	A	63	LYS	1	0.790	0.894	31.357	-7.762	-7.762	0.000	0.000	0.000	0.000
41	A	64	LYS	1	0.818	0.921	31.210	-9.322	-9.322	0.000	0.000	0.000	0.000
42	A	65	TRP	0	-0.038	-0.028	27.481	0.085	0.085	0.000	0.000	0.000	0.000
43	A	66	PHE	0	0.030	0.029	23.657	0.353	0.353	0.000	0.000	0.000	0.000
44	A	67	GLY	0	0.005	0.006	28.465	-0.323	-0.323	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.880	-0.957	24.724	11.489	11.489	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.045	-0.010	29.057	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	70	PRO	0	0.003	0.000	32.077	-0.201	-0.201	0.000	0.000	0.000	0.000
48	A	71	PRO	0	0.007	-0.008	34.994	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.022	-0.001	38.104	-0.231	-0.231	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.024	0.011	33.633	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.742	-0.873	37.633	7.702	7.702	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.872	0.933	40.202	-6.846	-6.846	0.000	0.000	0.000	0.000
53	A	76	GLN	0	-0.022	-0.025	39.180	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	77	VAL	0	-0.019	0.009	34.972	0.009	0.009	0.000	0.000	0.000	0.000
55	A	78	ALA	0	-0.027	-0.021	38.426	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	79	SER	0	-0.031	-0.032	35.133	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.023	-0.011	29.612	0.011	0.011	0.000	0.000	0.000	0.000
58	A	81	GLY	0	0.038	0.021	29.007	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	82	SER	0	-0.022	-0.002	24.557	0.451	0.451	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.051	0.035	25.855	-0.496	-0.496	0.000	0.000	0.000	0.000
61	A	84	PHE	0	-0.017	-0.012	23.398	0.549	0.549	0.000	0.000	0.000	0.000
62	A	85	ILE	0	0.001	0.011	24.323	-0.579	-0.579	0.000	0.000	0.000	0.000
63	A	86	PHE	0	-0.014	-0.015	24.491	0.462	0.462	0.000	0.000	0.000	0.000
64	A	87	ASP	-1	-0.819	-0.906	26.738	10.320	10.320	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.013	0.014	26.168	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.834	-0.915	27.758	10.035	10.035	0.000	0.000	0.000	0.000
67	A	90	GLY	0	0.002	0.017	29.055	-0.250	-0.250	0.000	0.000	0.000	0.000
68	A	91	TYR	0	-0.011	0.002	30.100	-0.369	-0.369	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.007	-0.014	27.729	0.430	0.430	0.000	0.000	0.000	0.000
70	A	93	LEU	0	-0.002	0.007	28.345	-0.443	-0.443	0.000	0.000	0.000	0.000
71	A	94	THR	0	0.003	-0.022	28.533	0.275	0.275	0.000	0.000	0.000	0.000
72	A	95	ASN	0	-0.002	0.004	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.069	-0.029	32.461	0.006	0.006	0.000	0.000	0.000	0.000
74	A	97	HIS	0	-0.026	-0.055	32.309	0.065	0.065	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.016	0.011	30.753	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.035	-0.005	33.855	0.022	0.022	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.022	0.012	36.519	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.003	0.000	39.629	0.023	0.023	0.000	0.000	0.000	0.000
79	A	102	ALA	0	-0.031	-0.013	39.513	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	103	ASP	-1	-0.809	-0.897	41.471	7.186	7.186	0.000	0.000	0.000	0.000
81	A	104	ASN	0	0.005	-0.013	38.328	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.036	0.021	34.542	0.041	0.041	0.000	0.000	0.000	0.000
83	A	106	THR	0	-0.051	-0.017	33.217	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	107	VAL	0	0.056	0.028	28.482	0.120	0.120	0.000	0.000	0.000	0.000
85	A	108	THR	0	-0.087	-0.054	25.885	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	109	MET	0	0.024	0.031	23.192	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	110	LEU	0	0.041	0.023	16.966	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.858	-0.886	20.441	13.679	13.679	0.000	0.000	0.000	0.000
89	A	112	GLY	0	-0.009	-0.004	21.806	-0.233	-0.233	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.099	-0.069	24.813	-0.782	-0.782	0.000	0.000	0.000	0.000
91	A	114	LYS	1	0.911	0.937	27.417	-10.219	-10.219	0.000	0.000	0.000	0.000
92	A	115	TYR	0	0.005	-0.010	27.365	-0.284	-0.284	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.842	-0.902	32.681	8.561	8.561	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.043	-0.022	33.524	0.018	0.018	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.964	-0.972	35.443	7.626	7.626	0.000	0.000	0.000	0.000
96	A	119	TYR	0	0.030	-0.003	37.135	0.233	0.233	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.026	-0.007	36.848	-0.191	-0.191	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.024	0.009	38.498	-0.223	-0.223	0.000	0.000	0.000	0.000
99	A	122	GLY	0	0.003	-0.012	37.909	0.275	0.275	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.903	-0.942	38.455	7.174	7.174	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.877	-0.936	38.664	7.229	7.229	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.876	-0.914	40.032	7.100	7.100	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.095	-0.058	36.994	0.103	0.103	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.758	-0.877	33.917	8.967	8.967	0.000	0.000	0.000	0.000
105	A	128	ILE	0	-0.007	0.009	33.127	0.335	0.335	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.017	0.002	33.678	-0.315	-0.315	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.018	-0.003	33.145	0.351	0.351	0.000	0.000	0.000	0.000
108	A	131	ILE	0	-0.005	-0.003	32.530	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.849	0.925	33.336	-8.988	-8.988	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.028	0.011	29.948	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	134	LYS	1	0.807	0.876	32.968	-8.546	-8.546	0.000	0.000	0.000	0.000
112	A	135	ALA	0	0.041	0.022	31.316	0.161	0.161	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.060	-0.045	32.237	-0.216	-0.216	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.899	-0.936	30.530	10.102	10.102	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.879	0.944	26.674	-11.360	-11.360	0.000	0.000	0.000	0.000
116	A	139	LYS	1	0.849	0.914	27.622	-10.324	-10.324	0.000	0.000	0.000	0.000
117	A	140	PHE	0	0.000	0.004	25.193	0.324	0.324	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.011	0.001	20.288	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	142	TYR	0	-0.090	-0.074	21.842	-0.390	-0.390	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.011	0.006	18.804	0.643	0.643	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.845	-0.907	21.788	12.545	12.545	0.000	0.000	0.000	0.000
122	A	145	PHE	0	-0.050	-0.030	23.068	0.261	0.261	0.000	0.000	0.000	0.000
123	A	146	GLY	0	0.093	0.063	24.133	0.033	0.033	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.875	-0.958	24.883	9.364	9.364	0.000	0.000	0.000	0.000
125	A	148	SER	0	0.046	0.013	27.551	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.904	-0.925	28.783	8.729	8.729	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.841	0.918	27.504	-10.001	-10.001	0.000	0.000	0.000	0.000
128	A	151	VAL	0	0.007	0.020	24.749	0.160	0.160	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.827	0.919	24.270	-11.197	-11.197	0.000	0.000	0.000	0.000
130	A	153	ILE	0	0.000	0.002	24.568	0.305	0.305	0.000	0.000	0.000	0.000
131	A	154	GLY	0	-0.022	-0.013	23.728	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.862	-0.926	20.383	12.521	12.521	0.000	0.000	0.000	0.000
133	A	156	TRP	0	-0.021	-0.023	15.818	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.007	0.002	17.901	0.098	0.098	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.027	-0.020	13.036	0.253	0.253	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.020	0.027	16.946	-0.225	-0.225	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.012	-0.008	15.239	0.574	0.574	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.035	0.002	19.013	-0.765	-0.765	0.000	0.000	0.000	0.000
139	A	162	ASN	0	-0.018	-0.029	20.194	0.687	0.687	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.011	0.025	22.436	-0.325	-0.325	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.030	0.011	22.403	-0.480	-0.480	0.000	0.000	0.000	0.000
142	A	165	GLY	0	-0.045	-0.013	24.223	-0.274	-0.274	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.016	-0.019	21.324	0.391	0.391	0.000	0.000	0.000	0.000
144	A	167	GLN	0	-0.025	-0.021	16.090	0.132	0.132	0.000	0.000	0.000	0.000
145	A	168	HIS	0	0.036	0.037	12.790	-1.784	-1.784	0.000	0.000	0.000	0.000
146	A	169	THR	0	-0.038	-0.022	17.244	0.538	0.538	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.010	-0.011	13.832	0.051	0.051	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.084	-0.046	16.899	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.001	-0.009	13.413	0.197	0.197	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.006	0.001	16.831	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.031	-0.006	18.415	0.534	0.534	0.000	0.000	0.000	0.000
152	A	175	VAL	0	0.017	0.018	21.099	-0.400	-0.400	0.000	0.000	0.000	0.000
153	A	176	SER	0	-0.006	-0.025	24.057	-0.184	-0.184	0.000	0.000	0.000	0.000
154	A	177	ALA	0	-0.060	-0.034	26.837	-0.363	-0.363	0.000	0.000	0.000	0.000
155	A	178	THR	0	0.040	0.014	28.921	0.165	0.165	0.000	0.000	0.000	0.000
156	A	179	ASN	0	-0.019	-0.010	31.295	-0.241	-0.241	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.871	0.943	32.569	-8.597	-8.597	0.000	0.000	0.000	0.000
158	A	181	ARG	1	0.895	0.964	35.090	-6.993	-6.993	0.000	0.000	0.000	0.000
159	A	182	ILE	0	-0.016	-0.013	34.433	0.021	0.021	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.028	-0.002	38.615	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.888	0.925	40.295	-6.952	-6.952	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.010	-0.004	38.842	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	186	ASP	-1	-0.869	-0.900	42.027	6.658	6.658	0.000	0.000	0.000	0.000
164	A	187	GLY	0	-0.024	-0.008	44.049	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	188	SER	0	-0.066	-0.063	45.206	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.007	-0.008	44.936	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.053	-0.038	41.420	0.021	0.021	0.000	0.000	0.000	0.000
168	A	191	TYR	0	0.113	0.056	36.261	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	192	VAL	0	-0.027	-0.046	37.603	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.046	0.026	35.843	0.109	0.109	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.033	0.002	31.584	0.187	0.187	0.000	0.000	0.000	0.000
172	A	195	ILE	0	0.007	0.001	25.923	-0.153	-0.153	0.000	0.000	0.000	0.000
173	A	196	GLN	0	0.023	0.010	28.364	-0.376	-0.376	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.004	-0.011	22.962	0.158	0.158	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.814	-0.883	21.945	11.737	11.737	0.000	0.000	0.000	0.000
176	A	199	ALA	0	0.030	0.025	20.188	0.096	0.096	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.005	0.001	21.629	-0.398	-0.398	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.028	0.017	22.956	0.404	0.404	0.000	0.000	0.000	0.000
179	A	202	ASN	0	0.028	0.015	24.150	-0.336	-0.336	0.000	0.000	0.000	0.000
180	A	203	PRO	0	0.060	0.021	27.047	0.286	0.286	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.012	0.014	25.259	0.051	0.051	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.005	-0.019	21.469	0.060	0.060	0.000	0.000	0.000	0.000
183	A	206	SER	0	0.025	0.014	24.155	0.077	0.077	0.000	0.000	0.000	0.000
184	A	207	GLY	0	0.004	0.009	27.451	0.049	0.049	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.025	0.012	23.553	0.073	0.073	0.000	0.000	0.000	0.000
186	A	209	PRO	0	-0.027	-0.001	20.367	-0.402	-0.402	0.000	0.000	0.000	0.000
187	A	210	LEU	0	0.028	0.007	20.747	0.387	0.387	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.005	-0.013	16.375	-0.355	-0.355	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.003	-0.010	18.268	-0.141	-0.141	0.000	0.000	0.000	0.000
190	A	213	ILE	0	-0.004	-0.021	13.375	0.684	0.684	0.000	0.000	0.000	0.000
191	A	214	HIS	0	-0.012	-0.013	13.856	1.338	1.338	0.000	0.000	0.000	0.000
192	A	215	GLY	0	0.014	0.009	16.113	0.272	0.272	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.885	-0.925	16.623	12.787	12.787	0.000	0.000	0.000	0.000
194	A	217	VAL	0	0.016	0.008	20.321	0.116	0.116	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.007	-0.005	21.965	-0.548	-0.548	0.000	0.000	0.000	0.000
196	A	219	GLY	0	-0.001	-0.025	24.219	-0.588	-0.588	0.000	0.000	0.000	0.000
197	A	220	ILE	0	0.008	0.019	24.916	0.448	0.448	0.000	0.000	0.000	0.000
198	A	221	ASN	0	-0.030	-0.006	22.313	-0.401	-0.401	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.020	-0.016	26.497	-0.190	-0.190	0.000	0.000	0.000	0.000
200	A	223	ALA	0	0.009	-0.001	29.359	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.035	0.027	30.954	-0.176	-0.176	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.082	-0.017	32.314	-0.311	-0.311	0.000	0.000	0.000	0.000
203	A	226	ASN	0	-0.011	0.004	32.360	0.049	0.049	0.000	0.000	0.000	0.000
204	A	227	PRO	0	0.010	0.009	30.786	0.182	0.182	0.000	0.000	0.000	0.000
205	A	228	GLN	0	-0.033	-0.026	33.652	-0.316	-0.316	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.893	-0.932	34.040	8.009	8.009	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.027	0.007	33.489	0.027	0.027	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.001	-0.016	28.165	0.227	0.227	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.098	-0.067	23.733	-0.320	-0.320	0.000	0.000	0.000	0.000
210	A	233	LEU	0	-0.001	0.009	27.118	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.053	0.043	26.493	-0.184	-0.184	0.000	0.000	0.000	0.000
212	A	235	PHE	0	-0.004	-0.033	27.552	-0.139	-0.139	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.067	0.035	26.232	0.210	0.210	0.000	0.000	0.000	0.000
214	A	237	ILE	0	0.010	0.019	28.368	-0.208	-0.208	0.000	0.000	0.000	0.000
215	A	238	PRO	0	0.002	0.013	28.843	0.363	0.363	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.021	0.012	26.599	-0.318	-0.318	0.000	0.000	0.000	0.000
217	A	240	ASN	0	-0.044	-0.048	29.439	0.085	0.085	0.000	0.000	0.000	0.000
218	A	241	THR	0	-0.036	-0.026	32.118	-0.268	-0.268	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.034	0.021	30.457	-0.201	-0.201	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.821	0.907	28.984	-10.224	-10.224	0.000	0.000	0.000	0.000
221	A	244	LYS	1	0.936	0.975	33.877	-8.549	-8.549	0.000	0.000	0.000	0.000
222	A	245	PHE	0	0.021	0.029	35.341	-0.207	-0.207	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.036	0.021	32.069	-0.176	-0.176	0.000	0.000	0.000	0.000
224	A	247	ASP	-1	-0.921	-0.957	36.595	8.235	8.235	0.000	0.000	0.000	0.000
225	A	248	THR	0	-0.160	-0.098	39.029	-0.246	-0.246	0.000	0.000	0.000	0.000
226	A	249	ILE	0	-0.054	-0.025	38.708	-0.178	-0.178	0.000	0.000	0.000	0.000
227	A	250	LEU	0	0.006	0.022	38.390	0.139	0.139	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.040	-0.020	38.893	-0.166	-0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)