FMO DATABASE

FMODB ID: N9LNQ

Calculation Name: 4LN9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LN9

Chain ID: A

ChEMBL ID:

UniProt ID: O54593

Base Structure: X-ray

Registration Date: 2023-06-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3558652.294637
FMO2-HF: Nuclear repulsion	3456846.379139
FMO2-HF: Total energy	-101805.915498
FMO2-MP2: Total energy	-102110.027118

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-15.249	-24.418	39.531	-17.135	-13.227	0.145

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.907

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	9	VAL	0	0.031	0.018	2.115	-21.796	-17.403	4.724	-4.070	-5.047	0.044
4	A	10	SER	0	-0.090	-0.074	1.594	-45.139	-59.105	34.714	-13.203	-7.545	0.096
5	A	11	LEU	0	-0.078	-0.038	3.475	-15.785	-15.381	0.093	0.138	-0.635	0.005
6	A	12	GLY	0	-0.025	0.000	6.018	-6.446	-6.446	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.080	-0.030	6.724	-5.402	-5.402	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.039	0.027	6.497	5.515	5.515	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.014	-0.013	6.408	0.335	0.335	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.021	-0.011	6.920	-3.141	-3.141	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.906	-0.937	8.973	23.191	23.191	0.000	0.000	0.000	0.000
12	A	18	HIS	0	0.044	-0.008	10.633	-1.538	-1.538	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.009	0.007	11.846	1.566	1.566	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.038	-0.018	13.994	-0.315	-0.315	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.012	0.021	12.385	-0.476	-0.476	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.022	-0.010	8.404	0.951	0.951	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.020	-0.018	7.144	4.116	4.116	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.038	0.028	8.725	-3.280	-3.280	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.020	-0.014	10.517	2.532	2.532	0.000	0.000	0.000	0.000
20	A	26	GLN	0	0.080	0.029	12.817	-1.001	-1.001	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.014	-0.011	16.006	0.550	0.550	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.030	-0.001	17.656	-0.943	-0.943	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.051	-0.012	20.766	-0.481	-0.481	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.033	-0.033	22.762	-0.439	-0.439	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.839	-0.908	22.363	13.416	13.416	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.066	0.056	21.711	-0.338	-0.338	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.057	-0.025	16.574	0.872	0.872	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.017	-0.006	14.870	-0.862	-0.862	0.000	0.000	0.000	0.000
29	A	35	PHE	0	0.053	0.037	13.023	1.841	1.841	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.055	-0.030	10.902	-0.860	-0.860	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.011	-0.019	11.292	2.112	2.112	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.804	0.897	11.341	-19.792	-19.792	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.034	0.039	12.966	0.445	0.445	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.000	-0.026	15.293	-0.725	-0.725	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.050	0.024	17.371	0.099	0.099	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.923	0.952	17.095	-14.587	-14.587	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.038	-0.009	13.076	0.041	0.041	0.000	0.000	0.000	0.000
38	A	44	HIS	0	0.070	0.049	13.152	-0.156	-0.156	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.022	0.007	17.487	-0.714	-0.714	0.000	0.000	0.000	0.000
40	A	46	TRP	0	0.021	0.014	18.527	-1.016	-1.016	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.025	0.010	18.865	-0.544	-0.544	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.063	-0.042	22.862	-0.459	-0.459	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.820	-0.880	25.385	10.505	10.505	0.000	0.000	0.000	0.000
44	A	50	HIS	0	-0.027	-0.011	26.731	-0.593	-0.593	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.011	-0.001	27.638	0.289	0.289	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.003	0.002	30.112	-0.309	-0.309	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.958	0.970	33.110	-7.895	-7.895	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.896	-0.939	32.457	8.830	8.830	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.064	-0.022	28.841	0.283	0.283	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.009	0.000	24.185	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.023	-0.011	25.900	0.156	0.156	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.018	0.013	21.240	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	59	PRO	0	0.026	0.033	24.145	-0.295	-0.295	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.041	0.002	25.768	0.365	0.365	0.000	0.000	0.000	0.000
55	A	61	THR	0	0.027	0.001	26.864	0.277	0.277	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.022	0.005	22.775	0.336	0.336	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.053	-0.025	21.893	0.641	0.641	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.034	0.021	23.325	0.311	0.311	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.727	-0.839	19.756	15.245	15.245	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.061	-0.032	17.228	0.631	0.631	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.005	0.001	19.803	0.519	0.519	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.035	0.011	22.359	0.144	0.144	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.802	0.895	13.524	-20.334	-20.334	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.011	-0.018	18.235	0.625	0.625	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.037	0.013	19.215	0.176	0.176	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.931	-0.968	20.281	14.713	14.713	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.876	-0.910	14.777	21.712	21.712	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.052	-0.022	18.465	0.185	0.185	0.000	0.000	0.000	0.000
69	A	75	GLY	0	-0.015	0.007	21.241	-0.668	-0.668	0.000	0.000	0.000	0.000
70	A	76	CYS	0	-0.108	-0.062	23.799	-0.790	-0.790	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.048	0.020	24.848	0.070	0.070	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.035	-0.003	25.806	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.002	-0.002	26.528	0.113	0.113	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.928	-0.957	29.228	8.977	8.977	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.913	-0.960	31.290	8.713	8.713	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.041	-0.018	26.485	0.470	0.470	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.022	0.018	30.474	-0.307	-0.307	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.032	-0.030	28.229	0.411	0.411	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.849	-0.896	29.748	9.965	9.965	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.004	-0.012	29.098	-0.330	-0.330	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.043	0.033	28.159	0.443	0.443	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.001	0.008	20.469	0.055	0.055	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.024	-0.011	24.427	0.137	0.137	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.003	0.003	20.138	0.527	0.527	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.031	-0.001	20.749	-0.607	-0.607	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.973	0.973	22.367	-10.139	-10.139	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.908	0.949	21.902	-11.692	-11.692	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.028	0.020	18.816	-0.221	-0.221	0.000	0.000	0.000	0.000
89	A	95	GLY	0	-0.023	-0.025	16.212	0.274	0.274	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.042	-0.021	17.137	-0.714	-0.714	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.942	0.983	13.168	-17.776	-17.776	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.009	-0.026	15.148	-1.190	-1.190	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.009	-0.018	15.370	0.825	0.825	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.024	0.021	16.969	-1.069	-1.069	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.003	-0.003	18.151	0.914	0.914	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.020	0.019	20.463	-0.720	-0.720	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.013	0.006	22.182	0.381	0.381	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.018	0.001	24.606	0.310	0.310	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.073	-0.025	25.610	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.012	0.008	28.228	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.934	-0.979	31.806	9.248	9.248	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.914	-0.934	33.663	9.530	9.530	0.000	0.000	0.000	0.000
103	A	109	GLY	0	-0.018	-0.006	30.279	0.057	0.057	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.085	-0.064	28.979	0.486	0.486	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.819	0.896	23.499	-13.246	-13.246	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.026	0.017	26.972	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.000	0.006	22.525	0.646	0.646	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.830	-0.878	23.609	11.124	11.124	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.002	0.001	20.661	0.808	0.808	0.000	0.000	0.000	0.000
110	A	116	PHE	0	0.036	0.004	20.898	-0.761	-0.761	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.026	-0.018	19.811	0.541	0.541	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.016	0.009	18.121	-0.511	-0.511	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.898	0.944	18.892	-11.138	-11.138	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.773	-0.873	16.097	16.071	16.071	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.903	-0.951	19.743	11.870	11.870	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.049	-0.016	22.668	-0.318	-0.318	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.884	-0.940	22.909	11.669	11.669	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.041	-0.019	24.676	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	125	TRP	0	-0.023	-0.025	16.511	0.362	0.362	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.021	-0.005	23.694	-0.462	-0.462	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.783	0.847	24.424	-10.163	-10.163	0.000	0.000	0.000	0.000
122	A	128	HIS	1	0.772	0.858	23.431	-12.406	-12.406	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.050	0.022	25.881	-0.319	-0.319	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.026	-0.015	26.517	0.334	0.334	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.029	0.003	28.138	-0.356	-0.356	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.012	0.015	28.983	0.202	0.202	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.028	-0.011	23.864	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.036	0.009	28.086	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	135	PRO	0	0.055	0.020	28.664	0.224	0.224	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.809	-0.882	29.519	9.585	9.585	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.058	-0.026	31.334	0.041	0.041	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.930	0.951	34.510	-8.234	-8.234	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.031	0.035	32.840	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.939	0.970	34.498	-8.968	-8.968	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.005	-0.003	35.523	0.158	0.158	0.000	0.000	0.000	0.000
136	A	142	THR	0	-0.001	-0.004	36.640	0.173	0.173	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.002	-0.003	38.283	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.047	-0.022	39.491	-0.174	-0.174	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.051	-0.032	42.134	-0.256	-0.256	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.844	-0.933	42.987	6.997	6.997	0.000	0.000	0.000	0.000
141	A	147	PHE	0	-0.045	-0.036	39.515	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.015	0.002	42.775	0.060	0.060	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.037	0.000	44.591	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	150	TRP	0	-0.079	-0.047	40.897	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.017	-0.016	45.403	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.014	0.023	45.280	-0.144	-0.144	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.040	0.015	48.286	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.955	-0.975	52.094	5.651	5.651	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.031	0.000	48.386	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.879	0.933	50.498	-5.874	-5.874	0.000	0.000	0.000	0.000
151	A	157	PRO	0	0.022	0.012	47.869	0.099	0.099	0.000	0.000	0.000	0.000
152	A	158	VAL	0	-0.050	-0.025	45.851	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.847	-0.908	46.361	6.648	6.648	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.002	-0.008	40.902	0.026	0.026	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.049	-0.041	43.789	0.158	0.158	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.016	0.014	44.182	-0.120	-0.120	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.028	0.021	42.190	0.056	0.056	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.037	-0.077	35.025	0.057	0.057	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.918	-0.953	39.134	7.674	7.674	0.000	0.000	0.000	0.000
160	A	166	VAL	0	0.031	0.021	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.055	-0.030	38.217	0.013	0.013	0.000	0.000	0.000	0.000
162	A	168	ALA	0	-0.003	-0.004	38.018	0.089	0.089	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.931	-0.951	38.962	7.102	7.102	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.095	-0.041	41.414	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	171	GLY	0	-0.030	-0.021	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	172	TYR	0	-0.049	-0.037	35.126	0.164	0.164	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.047	0.032	33.693	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.030	-0.018	31.364	0.223	0.223	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.019	0.008	30.149	-0.289	-0.289	0.000	0.000	0.000	0.000
170	A	176	PRO	0	-0.016	-0.035	29.290	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.046	-0.045	24.496	0.076	0.076	0.000	0.000	0.000	0.000
172	A	178	PHE	0	-0.008	-0.014	25.477	0.129	0.129	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.853	0.947	29.938	-9.158	-9.158	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.037	0.021	30.884	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.003	-0.002	33.041	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.884	0.951	35.233	-8.464	-8.464	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.015	0.006	38.463	-0.208	-0.208	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.039	0.010	40.841	0.158	0.158	0.000	0.000	0.000	0.000
179	A	185	TRP	0	-0.010	0.000	41.894	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.858	0.928	45.586	-6.422	-6.422	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.861	0.913	48.111	-6.547	-6.547	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.023	0.024	49.892	0.079	0.079	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.040	-0.025	52.378	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	190	GLY	0	0.076	0.035	52.173	0.040	0.040	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.025	-0.016	48.185	0.083	0.083	0.000	0.000	0.000	0.000
186	A	192	THR	0	0.022	0.004	49.361	0.060	0.060	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.082	-0.036	46.836	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.747	-0.844	45.612	6.839	6.839	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.051	-0.033	41.921	-0.142	-0.142	0.000	0.000	0.000	0.000
190	A	196	PHE	0	-0.004	0.004	41.982	0.145	0.145	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.031	0.008	38.655	-0.096	-0.096	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.837	-0.888	37.718	7.868	7.868	0.000	0.000	0.000	0.000
193	A	199	ILE	0	-0.042	-0.019	32.202	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.012	-0.013	31.882	0.096	0.096	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.008	0.003	25.407	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	202	PRO	0	0.000	0.013	27.838	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.757	-0.878	27.677	10.960	10.960	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.955	-0.961	25.270	11.401	11.401	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.047	-0.026	23.231	0.598	0.598	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.797	0.870	22.927	-10.288	-10.288	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.011	-0.011	19.661	0.191	0.191	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.863	-0.942	16.490	18.073	18.073	0.000	0.000	0.000	0.000
203	A	209	ALA	0	-0.041	-0.020	19.337	0.380	0.380	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.011	0.018	21.149	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.842	0.906	11.221	-22.195	-22.195	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.077	-0.032	17.107	0.846	0.846	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.065	0.020	19.447	-0.257	-0.257	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.012	-0.016	21.750	-0.657	-0.657	0.000	0.000	0.000	0.000
209	A	215	HIS	0	0.070	0.038	22.072	0.018	0.018	0.000	0.000	0.000	0.000
210	A	216	PRO	0	0.030	0.008	21.711	-0.596	-0.596	0.000	0.000	0.000	0.000
211	A	217	ALA	0	-0.003	0.003	24.693	-0.514	-0.514	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.010	0.006	26.548	-0.449	-0.449	0.000	0.000	0.000	0.000
213	A	219	LEU	0	0.024	0.011	27.492	-0.423	-0.423	0.000	0.000	0.000	0.000
214	A	220	ASP	-1	-0.844	-0.933	28.706	9.590	9.590	0.000	0.000	0.000	0.000
215	A	221	ALA	0	0.049	0.022	30.497	-0.361	-0.361	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.029	-0.006	32.185	-0.358	-0.358	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.001	0.011	32.031	-0.351	-0.351	0.000	0.000	0.000	0.000
218	A	224	HIS	0	-0.016	0.014	32.388	-0.477	-0.477	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.000	-0.003	36.325	-0.331	-0.331	0.000	0.000	0.000	0.000
220	A	226	THR	0	-0.021	-0.023	38.599	-0.274	-0.274	0.000	0.000	0.000	0.000
221	A	227	MET	0	-0.037	-0.007	36.599	-0.168	-0.168	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.031	0.013	38.137	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	229	SER	0	0.006	0.003	41.115	-0.251	-0.251	0.000	0.000	0.000	0.000
224	A	230	ALA	0	-0.041	-0.023	43.920	-0.166	-0.166	0.000	0.000	0.000	0.000
225	A	231	ALA	0	-0.013	0.005	43.067	-0.150	-0.150	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.038	0.036	45.075	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	233	ASP	-1	-1.048	-1.024	47.335	6.010	6.010	0.000	0.000	0.000	0.000
228	A	241	VAL	0	0.009	0.012	37.325	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.860	0.924	38.677	-7.646	-7.646	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.017	0.014	32.276	0.138	0.138	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.039	0.007	31.649	-0.225	-0.225	0.000	0.000	0.000	0.000
232	A	245	PHE	0	-0.014	-0.010	33.401	0.081	0.081	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.031	0.015	33.710	0.236	0.236	0.000	0.000	0.000	0.000
234	A	247	TRP	0	0.007	-0.001	30.532	-0.186	-0.186	0.000	0.000	0.000	0.000
235	A	248	ASN	0	0.034	0.001	33.489	0.077	0.077	0.000	0.000	0.000	0.000
236	A	249	GLY	0	0.062	0.041	34.023	-0.142	-0.142	0.000	0.000	0.000	0.000
237	A	250	LEU	0	-0.080	-0.035	28.014	-0.121	-0.121	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.866	0.904	29.655	-9.303	-9.303	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.002	0.007	23.893	-0.197	-0.197	0.000	0.000	0.000	0.000
240	A	253	HIS	0	-0.053	-0.043	27.955	0.218	0.218	0.000	0.000	0.000	0.000
241	A	254	ALA	0	0.019	0.005	27.592	0.060	0.060	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.019	-0.007	22.320	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	256	GLY	0	0.014	0.023	22.772	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	257	ALA	0	-0.017	-0.004	23.432	-0.221	-0.221	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.017	-0.019	26.066	0.119	0.119	0.000	0.000	0.000	0.000
246	A	259	VAL	0	-0.049	-0.030	27.954	-0.188	-0.188	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.002	-0.001	30.496	0.115	0.115	0.000	0.000	0.000	0.000
248	A	261	ARG	1	0.822	0.898	33.822	-8.126	-8.126	0.000	0.000	0.000	0.000
249	A	262	VAL	0	-0.005	-0.011	34.920	0.136	0.136	0.000	0.000	0.000	0.000
250	A	263	ARG	1	0.872	0.919	37.880	-7.447	-7.447	0.000	0.000	0.000	0.000
251	A	264	VAL	0	0.001	-0.002	38.033	0.137	0.137	0.000	0.000	0.000	0.000
252	A	265	ALA	0	-0.012	-0.011	40.726	-0.245	-0.245	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.917	0.958	42.396	-6.631	-6.631	0.000	0.000	0.000	0.000
254	A	267	PRO	0	-0.022	0.004	41.959	-0.184	-0.184	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.874	-0.926	44.897	6.534	6.534	0.000	0.000	0.000	0.000
256	A	269	ARG	1	0.890	0.934	45.843	-6.045	-6.045	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.958	-0.982	43.896	7.229	7.229	0.000	0.000	0.000	0.000
258	A	271	SER	0	-0.012	-0.009	40.959	0.203	0.203	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.027	-0.017	38.153	-0.158	-0.158	0.000	0.000	0.000	0.000
260	A	273	SER	0	-0.001	0.013	38.512	0.090	0.090	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.009	-0.023	33.323	-0.083	-0.083	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.810	-0.895	36.327	8.173	8.173	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.025	0.004	33.252	-0.156	-0.156	0.000	0.000	0.000	0.000
264	A	277	VAL	0	0.016	0.016	34.371	0.171	0.171	0.000	0.000	0.000	0.000
265	A	278	ASP	-1	-0.756	-0.858	31.663	9.683	9.683	0.000	0.000	0.000	0.000
266	A	279	GLU	-1	-0.818	-0.892	33.694	8.066	8.066	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.148	-0.082	34.388	-0.240	-0.240	0.000	0.000	0.000	0.000
268	A	281	GLY	0	-0.007	-0.009	36.499	-0.197	-0.197	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.013	0.004	34.438	-0.130	-0.130	0.000	0.000	0.000	0.000
270	A	283	LEU	0	-0.032	-0.021	33.758	0.080	0.080	0.000	0.000	0.000	0.000
271	A	284	VAL	0	0.001	0.009	28.697	0.269	0.269	0.000	0.000	0.000	0.000
272	A	285	VAL	0	-0.002	-0.003	29.682	0.365	0.365	0.000	0.000	0.000	0.000
273	A	286	THR	0	-0.024	0.003	31.528	-0.358	-0.358	0.000	0.000	0.000	0.000
274	A	287	LEU	0	-0.049	-0.022	32.918	0.320	0.320	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.872	-0.939	34.934	8.348	8.348	0.000	0.000	0.000	0.000
276	A	289	SER	0	-0.015	-0.022	36.727	-0.267	-0.267	0.000	0.000	0.000	0.000
277	A	290	LEU	0	-0.027	0.008	33.808	0.274	0.274	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.058	0.041	36.836	-0.242	-0.242	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.034	0.020	37.032	0.275	0.275	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.856	0.916	37.240	-8.375	-8.375	0.000	0.000	0.000	0.000
281	A	294	PRO	0	0.015	0.024	38.073	0.155	0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)