FMO DATABASE

FMODB ID: 1799Z

Calculation Name: 5E1V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1V

Chain ID: B

ChEMBL ID:

UniProt ID: Q05470

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	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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953499.76553
FMO2-HF: Nuclear repulsion	3843796.287693
FMO2-HF: Total energy	-109703.477837
FMO2-MP2: Total energy	-110021.943485

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(B:6:ASN)

Summations of interaction energy for fragment #1(B:6:ASN)

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.
-2.36	-0.359	-0.024	-0.894	-1.084	-0.001

Interaction energy analysis for fragmet #1(B:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.002

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	B	8	LYS	1	0.921	0.952	3.850	-1.898	0.040	-0.022	-0.888	-1.029	-0.001
4	B	9	LYS	1	0.860	0.926	6.051	0.573	0.573	0.000	0.000	0.000	0.000
5	B	10	ILE	0	0.050	0.047	6.989	-0.392	-0.392	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.070	-0.042	9.489	0.227	0.227	0.000	0.000	0.000	0.000
7	B	12	LYS	1	0.846	0.906	12.672	0.685	0.685	0.000	0.000	0.000	0.000
8	B	13	GLN	0	-0.034	-0.023	15.171	0.076	0.076	0.000	0.000	0.000	0.000
9	B	14	LEU	0	0.011	0.005	18.583	-0.033	-0.033	0.000	0.000	0.000	0.000
10	B	15	THR	0	0.000	0.001	21.434	0.022	0.022	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.023	-0.001	23.858	0.001	0.001	0.000	0.000	0.000	0.000
12	B	17	SER	0	0.066	0.028	26.965	0.015	0.015	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.029	0.017	30.673	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	19	LYS	1	0.958	0.982	30.573	0.186	0.186	0.000	0.000	0.000	0.000
15	B	20	ASN	0	0.000	0.010	25.817	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	21	PRO	0	0.059	0.030	28.186	0.015	0.015	0.000	0.000	0.000	0.000
17	B	22	PHE	0	0.019	-0.015	26.018	0.014	0.014	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.006	-0.002	27.844	0.012	0.012	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.018	-0.006	31.656	0.014	0.014	0.000	0.000	0.000	0.000
20	B	25	HIS	1	0.795	0.896	33.973	0.152	0.152	0.000	0.000	0.000	0.000
21	B	26	HIS	0	0.022	-0.003	33.038	0.012	0.012	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.005	0.005	35.261	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	28	VAL	0	0.016	0.000	36.048	0.005	0.005	0.000	0.000	0.000	0.000
24	B	29	TYR	0	0.008	0.013	39.042	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	30	GLY	0	0.010	0.009	42.165	0.000	0.000	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.039	-0.010	37.636	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	32	ASN	0	-0.023	-0.010	34.769	0.004	0.004	0.000	0.000	0.000	0.000
28	B	33	VAL	0	0.018	-0.009	31.671	0.000	0.000	0.000	0.000	0.000	0.000
29	B	34	LEU	0	-0.004	0.017	24.763	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	35	PRO	0	0.037	0.026	28.789	0.009	0.009	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.023	0.006	27.718	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	37	LEU	0	0.022	0.014	26.248	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	38	ALA	0	0.017	0.004	24.953	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.014	-0.027	21.641	-0.030	-0.030	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.028	0.028	20.049	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	41	ASP	-1	-0.742	-0.854	19.238	-0.368	-0.368	0.000	0.000	0.000	0.000
37	B	42	ILE	0	0.003	-0.005	18.056	-0.045	-0.045	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.009	-0.017	14.941	-0.058	-0.058	0.000	0.000	0.000	0.000
39	B	44	TYR	0	0.019	0.003	14.073	-0.038	-0.038	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.017	-0.002	13.713	-0.169	-0.169	0.000	0.000	0.000	0.000
41	B	46	ILE	0	-0.020	-0.007	11.331	-0.135	-0.135	0.000	0.000	0.000	0.000
42	B	47	PHE	0	0.005	-0.005	9.396	-0.226	-0.226	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.907	0.949	8.990	0.395	0.395	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.874	-0.919	9.826	-1.187	-1.187	0.000	0.000	0.000	0.000
45	B	50	HIS	0	-0.102	-0.069	5.371	-0.363	-0.363	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.025	-0.004	4.899	-1.452	-1.401	-0.001	-0.005	-0.045	0.000
47	B	52	PHE	0	-0.050	-0.005	5.700	0.399	0.399	0.000	0.000	0.000	0.000
48	B	53	SER	0	0.009	-0.011	9.313	-0.050	-0.050	0.000	0.000	0.000	0.000
49	B	54	CYS	0	-0.035	-0.034	12.818	0.081	0.081	0.000	0.000	0.000	0.000
50	B	55	SER	0	0.032	0.027	15.760	0.045	0.045	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.872	-0.929	10.012	-0.191	-0.191	0.000	0.000	0.000	0.000
52	B	57	LEU	0	-0.020	-0.006	10.714	0.120	0.120	0.000	0.000	0.000	0.000
53	B	58	GLN	0	0.006	0.000	14.694	-0.062	-0.062	0.000	0.000	0.000	0.000
54	B	59	LEU	0	0.028	0.020	16.763	0.038	0.038	0.000	0.000	0.000	0.000
55	B	60	ARG	1	0.930	0.945	18.261	-0.126	-0.126	0.000	0.000	0.000	0.000
56	B	61	ASN	0	-0.017	-0.021	20.390	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	62	LEU	0	-0.010	0.019	21.001	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.013	-0.010	23.173	0.007	0.007	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.013	-0.015	25.331	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.038	-0.030	24.976	0.010	0.010	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.034	-0.023	29.460	0.006	0.006	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.033	0.012	29.810	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.007	0.004	25.850	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	69	THR	0	-0.005	-0.001	29.824	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	70	ALA	0	-0.006	-0.008	31.775	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.787	-0.880	33.805	-0.092	-0.092	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.035	-0.033	36.550	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	73	ASP	-1	-0.866	-0.952	36.500	-0.133	-0.133	0.000	0.000	0.000	0.000
69	B	74	ALA	0	-0.025	0.012	34.254	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	75	VAL	0	-0.029	-0.039	27.931	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	76	ILE	0	0.018	0.019	26.669	0.002	0.002	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.047	-0.027	23.642	-0.021	-0.021	0.000	0.000	0.000	0.000
73	B	78	LEU	0	0.006	0.002	21.542	0.013	0.013	0.000	0.000	0.000	0.000
74	B	79	ASN	0	-0.027	-0.013	19.523	-0.074	-0.074	0.000	0.000	0.000	0.000
75	B	80	ILE	0	0.004	-0.002	15.744	0.046	0.046	0.000	0.000	0.000	0.000
76	B	81	GLN	0	-0.016	-0.016	14.450	-0.063	-0.063	0.000	0.000	0.000	0.000
77	B	82	CYS	0	0.024	0.023	11.228	0.071	0.071	0.000	0.000	0.000	0.000
78	B	83	ALA	0	0.001	-0.012	10.878	-0.088	-0.088	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.784	-0.870	5.177	1.885	1.897	-0.001	-0.001	-0.010	0.000
80	B	85	LYS	1	0.779	0.860	9.435	-0.175	-0.175	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.903	0.950	11.168	-0.444	-0.444	0.000	0.000	0.000	0.000
82	B	87	GLU	-1	-0.935	-0.958	7.251	1.451	1.451	0.000	0.000	0.000	0.000
83	B	88	GLY	0	0.060	0.044	7.480	-0.113	-0.113	0.000	0.000	0.000	0.000
84	B	89	GLN	0	-0.066	-0.050	8.936	-0.245	-0.245	0.000	0.000	0.000	0.000
85	B	90	TRP	0	-0.012	-0.018	5.513	-0.191	-0.191	0.000	0.000	0.000	0.000
86	B	91	GLN	0	-0.070	-0.035	11.783	-0.077	-0.077	0.000	0.000	0.000	0.000
87	B	92	ILE	0	0.020	0.005	14.112	-0.041	-0.041	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.067	-0.030	16.572	0.015	0.015	0.000	0.000	0.000	0.000
89	B	94	ALA	0	0.052	0.024	18.479	-0.043	-0.043	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.891	0.954	19.843	0.191	0.191	0.000	0.000	0.000	0.000
91	B	96	GLY	0	0.047	0.011	22.965	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	97	ILE	0	-0.006	0.018	25.482	0.017	0.017	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.822	-0.881	28.361	-0.133	-0.133	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.920	0.955	26.092	0.216	0.216	0.000	0.000	0.000	0.000
95	B	100	ARG	1	0.759	0.843	32.208	0.105	0.105	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.916	-0.936	35.639	-0.125	-0.125	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.013	-0.017	38.707	0.001	0.001	0.000	0.000	0.000	0.000
98	B	103	LYS	1	0.748	0.858	36.146	0.106	0.106	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.743	-0.855	35.281	-0.102	-0.102	0.000	0.000	0.000	0.000
100	B	105	ALA	0	-0.048	-0.023	30.944	0.001	0.001	0.000	0.000	0.000	0.000
101	B	106	SER	0	-0.024	-0.025	32.621	0.011	0.011	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.833	-0.894	31.440	-0.099	-0.099	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.908	-0.973	24.045	-0.173	-0.173	0.000	0.000	0.000	0.000
104	B	109	LYS	1	0.844	0.934	28.059	0.115	0.115	0.000	0.000	0.000	0.000
105	B	110	LEU	0	-0.028	-0.019	23.788	-0.015	-0.015	0.000	0.000	0.000	0.000
106	B	111	TYR	0	0.025	0.018	25.271	0.006	0.006	0.000	0.000	0.000	0.000
107	B	112	MET	0	-0.026	0.001	19.607	0.014	0.014	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.876	0.943	20.632	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	114	ALA	0	0.050	0.026	18.528	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	115	ASP	-1	-0.759	-0.842	16.631	0.166	0.166	0.000	0.000	0.000	0.000
111	B	116	MET	0	-0.002	0.024	12.587	-0.021	-0.021	0.000	0.000	0.000	0.000
112	B	117	HIS	0	-0.058	-0.038	12.939	0.118	0.118	0.000	0.000	0.000	0.000
113	B	118	ALA	0	0.068	0.024	9.714	-0.070	-0.070	0.000	0.000	0.000	0.000
114	B	119	ASP	-1	-0.883	-0.913	11.744	0.558	0.558	0.000	0.000	0.000	0.000
115	B	120	SER	0	-0.097	-0.057	14.233	-0.091	-0.091	0.000	0.000	0.000	0.000
116	B	121	PRO	0	0.021	0.019	16.660	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	122	ALA	0	-0.007	0.001	17.505	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.031	-0.029	20.066	-0.030	-0.030	0.000	0.000	0.000	0.000
119	B	124	PHE	0	-0.056	-0.021	23.238	0.013	0.013	0.000	0.000	0.000	0.000
120	B	125	GLU	-1	-0.915	-0.960	26.968	0.026	0.026	0.000	0.000	0.000	0.000
121	B	126	GLU	-1	-0.873	-0.896	30.231	-0.020	-0.020	0.000	0.000	0.000	0.000
122	B	127	THR	0	0.009	-0.007	31.948	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	128	LEU	0	-0.035	-0.012	34.532	0.005	0.005	0.000	0.000	0.000	0.000
124	B	129	ASP	-1	-0.849	-0.915	37.384	-0.038	-0.038	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.012	-0.014	35.432	0.002	0.002	0.000	0.000	0.000	0.000
126	B	131	SER	0	-0.011	-0.026	39.876	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	132	GLN	0	-0.042	-0.008	43.325	0.003	0.003	0.000	0.000	0.000	0.000
128	B	133	ILE	0	0.040	0.020	39.682	0.001	0.001	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.768	0.872	40.935	0.070	0.070	0.000	0.000	0.000	0.000
130	B	135	ALA	0	-0.060	-0.023	45.102	0.000	0.000	0.000	0.000	0.000	0.000
131	B	136	SER	0	-0.054	-0.041	46.091	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	ALA	0	-0.032	-0.009	46.100	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	GLN	0	-0.003	0.006	47.846	0.001	0.001	0.000	0.000	0.000	0.000
134	B	139	ASN	0	-0.066	-0.027	49.057	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	VAL	0	0.042	0.009	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	141	VAL	0	-0.026	0.010	45.545	0.001	0.001	0.000	0.000	0.000	0.000
137	B	142	GLN	0	0.046	0.029	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	143	LEU	0	0.033	-0.001	37.389	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	ASP	-1	-0.841	-0.913	42.019	-0.091	-0.091	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.830	-0.917	43.850	-0.061	-0.061	0.000	0.000	0.000	0.000
141	B	146	VAL	0	-0.002	0.004	41.331	0.002	0.002	0.000	0.000	0.000	0.000
142	B	147	TYR	0	0.044	0.005	35.649	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLU	-1	-0.903	-0.944	42.279	-0.062	-0.062	0.000	0.000	0.000	0.000
144	B	149	GLN	0	-0.002	-0.011	45.036	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	CYS	0	-0.056	-0.022	40.771	0.001	0.001	0.000	0.000	0.000	0.000
146	B	151	ARG	1	0.894	0.952	42.881	0.075	0.075	0.000	0.000	0.000	0.000
147	B	152	ARG	1	0.808	0.903	44.972	0.055	0.055	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.027	0.005	44.159	0.003	0.003	0.000	0.000	0.000	0.000
149	B	154	GLU	-1	-0.908	-0.963	43.818	-0.062	-0.062	0.000	0.000	0.000	0.000
150	B	155	LEU	0	-0.018	0.001	36.776	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.034	-0.034	39.748	0.002	0.002	0.000	0.000	0.000	0.000
152	B	157	HIS	0	0.015	0.006	34.746	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	158	SER	0	-0.058	-0.034	37.347	0.004	0.004	0.000	0.000	0.000	0.000
154	B	159	GLU	-1	-0.818	-0.934	35.920	-0.158	-0.158	0.000	0.000	0.000	0.000
155	B	160	TYR	0	-0.013	0.013	28.782	0.000	0.000	0.000	0.000	0.000	0.000
156	B	161	MET	0	-0.061	0.003	30.875	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	162	LYS	1	0.794	0.901	33.991	0.102	0.102	0.000	0.000	0.000	0.000
158	B	163	ALA	0	0.047	0.028	34.256	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	164	LYS	1	0.808	0.884	35.848	0.106	0.106	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.065	0.024	37.561	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	166	CYS	0	-0.101	-0.030	39.650	0.003	0.003	0.000	0.000	0.000	0.000
162	B	167	ILE	0	0.010	0.016	40.362	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	168	TYR	0	0.011	-0.014	41.351	0.004	0.004	0.000	0.000	0.000	0.000
164	B	169	GLU	-1	-0.846	-0.934	42.970	-0.043	-0.043	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.857	-0.919	44.797	-0.027	-0.027	0.000	0.000	0.000	0.000
166	B	171	GLU	-1	-0.888	-0.928	45.934	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	172	ASP	-1	-0.898	-0.942	43.143	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.055	-0.033	41.383	0.001	0.001	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.008	0.017	38.926	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	175	LEU	0	-0.002	0.002	36.682	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	LEU	0	-0.032	0.005	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.733	-0.842	35.998	-0.082	-0.082	0.000	0.000	0.000	0.000
173	B	178	LEU	0	-0.052	-0.030	33.382	0.000	0.000	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.014	0.002	33.239	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	180	LEU	0	0.025	0.012	28.777	0.007	0.007	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.020	0.015	33.325	0.008	0.008	0.000	0.000	0.000	0.000
177	B	182	SER	0	-0.031	-0.030	34.539	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	183	GLU	-1	-0.843	-0.909	33.643	-0.190	-0.190	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.007	-0.008	30.992	-0.012	-0.012	0.000	0.000	0.000	0.000
180	B	185	MET	0	-0.042	-0.022	29.990	-0.020	-0.020	0.000	0.000	0.000	0.000
181	B	186	LEU	0	-0.058	-0.011	30.350	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	187	HIS	0	-0.019	-0.021	26.823	-0.027	-0.027	0.000	0.000	0.000	0.000
183	B	188	ALA	0	0.029	0.017	25.639	-0.024	-0.024	0.000	0.000	0.000	0.000
184	B	189	GLU	-1	-0.893	-0.952	23.107	-0.285	-0.285	0.000	0.000	0.000	0.000
185	B	190	GLY	0	-0.031	-0.004	20.842	-0.043	-0.043	0.000	0.000	0.000	0.000
186	B	191	PHE	0	-0.060	-0.033	20.007	-0.044	-0.044	0.000	0.000	0.000	0.000
187	B	192	MET	0	-0.074	-0.019	14.938	-0.046	-0.046	0.000	0.000	0.000	0.000
188	B	193	PHE	0	0.020	-0.017	18.235	0.030	0.030	0.000	0.000	0.000	0.000
189	B	194	HIS	0	0.086	0.050	22.865	0.017	0.017	0.000	0.000	0.000	0.000
190	B	195	PRO	0	0.011	-0.001	24.426	0.022	0.022	0.000	0.000	0.000	0.000
191	B	196	THR	0	-0.021	-0.022	27.142	0.013	0.013	0.000	0.000	0.000	0.000
192	B	197	LEU	0	0.018	0.028	27.546	0.014	0.014	0.000	0.000	0.000	0.000
193	B	198	ILE	0	-0.020	0.004	25.349	0.017	0.017	0.000	0.000	0.000	0.000
194	B	199	ASP	-1	-0.848	-0.933	28.870	-0.099	-0.099	0.000	0.000	0.000	0.000
195	B	200	GLY	0	0.026	0.023	31.365	0.010	0.010	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.003	-0.015	31.322	0.011	0.011	0.000	0.000	0.000	0.000
197	B	202	GLY	0	-0.005	-0.003	32.602	0.010	0.010	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.020	-0.010	33.826	0.008	0.008	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.052	0.010	36.770	0.006	0.006	0.000	0.000	0.000	0.000
200	B	205	ALA	0	-0.002	-0.003	35.417	0.006	0.006	0.000	0.000	0.000	0.000
201	B	206	ASN	0	-0.068	-0.039	37.455	0.005	0.005	0.000	0.000	0.000	0.000
202	B	207	HIS	0	0.010	-0.014	39.441	0.002	0.002	0.000	0.000	0.000	0.000
203	B	208	LEU	0	-0.004	0.013	39.504	0.004	0.004	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.006	-0.007	38.640	0.005	0.005	0.000	0.000	0.000	0.000
205	B	210	THR	0	-0.012	-0.009	42.568	0.004	0.004	0.000	0.000	0.000	0.000
206	B	211	SER	0	-0.005	0.002	45.598	0.001	0.001	0.000	0.000	0.000	0.000
207	B	212	LEU	0	0.013	0.003	43.159	0.002	0.002	0.000	0.000	0.000	0.000
208	B	213	LEU	0	-0.001	0.012	42.089	0.002	0.002	0.000	0.000	0.000	0.000
209	B	214	LYS	1	0.875	0.933	46.099	0.017	0.017	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.048	0.029	49.304	0.001	0.001	0.000	0.000	0.000	0.000
211	B	216	GLU	-1	-0.840	-0.872	45.710	-0.035	-0.035	0.000	0.000	0.000	0.000
212	B	217	GLN	0	-0.001	-0.017	46.881	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	218	ARG	1	0.815	0.892	44.102	0.031	0.031	0.000	0.000	0.000	0.000
214	B	219	LEU	0	0.012	0.016	39.676	0.001	0.001	0.000	0.000	0.000	0.000
215	B	220	TYR	0	0.017	-0.007	38.009	0.005	0.005	0.000	0.000	0.000	0.000
216	B	221	LEU	0	0.005	0.000	34.078	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	222	PRO	0	-0.001	-0.003	29.759	0.007	0.007	0.000	0.000	0.000	0.000
218	B	223	LEU	0	-0.058	-0.007	30.784	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	224	PHE	0	0.004	-0.012	25.691	0.001	0.001	0.000	0.000	0.000	0.000
220	B	225	TYR	0	-0.001	-0.011	23.983	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	226	GLU	-1	-0.845	-0.908	24.812	0.042	0.042	0.000	0.000	0.000	0.000
222	B	227	SER	0	-0.040	-0.041	22.240	0.013	0.013	0.000	0.000	0.000	0.000
223	B	228	PHE	0	0.009	0.008	20.231	-0.013	-0.013	0.000	0.000	0.000	0.000
224	B	229	SER	0	-0.013	-0.004	19.523	0.019	0.019	0.000	0.000	0.000	0.000
225	B	230	ALA	0	0.045	0.010	19.835	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	231	SER	0	0.047	0.032	19.523	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	232	ALA	0	-0.016	-0.010	20.478	-0.023	-0.023	0.000	0.000	0.000	0.000
228	B	233	LEU	0	-0.006	-0.007	17.682	0.001	0.001	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.020	-0.006	21.713	0.023	0.023	0.000	0.000	0.000	0.000
230	B	235	GLN	0	-0.060	-0.035	21.535	0.005	0.005	0.000	0.000	0.000	0.000
231	B	236	THR	0	0.067	-0.007	25.658	-0.004	-0.004	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.901	-0.948	29.308	-0.138	-0.138	0.000	0.000	0.000	0.000
233	B	238	CYS	0	-0.058	-0.021	29.517	-0.010	-0.010	0.000	0.000	0.000	0.000
234	B	239	MET	0	0.003	0.026	31.444	0.007	0.007	0.000	0.000	0.000	0.000
235	B	240	THR	0	0.005	-0.014	31.481	0.003	0.003	0.000	0.000	0.000	0.000
236	B	241	ARG	1	0.810	0.869	33.473	0.031	0.031	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.021	-0.017	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	243	LYS	1	0.910	0.952	35.287	0.014	0.014	0.000	0.000	0.000	0.000
239	B	244	ARG	1	0.911	0.921	38.858	0.024	0.024	0.000	0.000	0.000	0.000
240	B	245	SER	0	0.012	0.001	40.307	0.001	0.001	0.000	0.000	0.000	0.000
241	B	246	SER	0	-0.105	-0.056	35.391	0.003	0.003	0.000	0.000	0.000	0.000
242	B	247	VAL	0	-0.032	-0.011	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	248	ARG	1	0.816	0.898	34.820	0.002	0.002	0.000	0.000	0.000	0.000
244	B	249	ARG	1	0.847	0.903	39.774	0.019	0.019	0.000	0.000	0.000	0.000
245	B	250	GLU	-1	-0.831	-0.878	38.437	0.005	0.005	0.000	0.000	0.000	0.000
246	B	251	LYS	1	0.897	0.934	41.529	0.003	0.003	0.000	0.000	0.000	0.000
247	B	252	GLU	-1	-0.831	-0.904	40.885	-0.028	-0.028	0.000	0.000	0.000	0.000
248	B	253	LEU	0	-0.027	-0.009	35.681	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	254	ILE	0	-0.012	-0.009	36.913	0.003	0.003	0.000	0.000	0.000	0.000
250	B	255	TYR	0	-0.028	-0.045	33.541	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	256	VAL	0	0.045	0.027	33.202	0.000	0.000	0.000	0.000	0.000	0.000
252	B	257	THR	0	-0.045	-0.031	30.343	0.007	0.007	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.003	0.020	29.551	0.000	0.000	0.000	0.000	0.000	0.000
254	B	259	GLU	-1	-0.735	-0.830	29.468	-0.021	-0.021	0.000	0.000	0.000	0.000
255	B	260	PHE	0	0.015	-0.007	27.438	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	261	PHE	0	0.041	0.018	28.968	0.005	0.005	0.000	0.000	0.000	0.000
257	B	262	ASN	0	0.005	-0.011	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	263	ALA	0	0.019	-0.004	30.548	0.010	0.010	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.102	-0.068	31.556	0.001	0.001	0.000	0.000	0.000	0.000
260	B	265	GLY	0	0.054	0.026	32.848	0.008	0.008	0.000	0.000	0.000	0.000
261	B	266	GLU	-1	-0.798	-0.865	29.225	-0.083	-0.083	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.785	0.888	28.487	0.011	0.011	0.000	0.000	0.000	0.000
263	B	268	VAL	0	-0.019	-0.018	24.963	0.001	0.001	0.000	0.000	0.000	0.000
264	B	269	ALA	0	0.005	-0.006	24.057	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	270	GLU	-1	-0.832	-0.896	24.959	0.007	0.007	0.000	0.000	0.000	0.000
266	B	271	LEU	0	-0.068	-0.016	24.928	0.001	0.001	0.000	0.000	0.000	0.000
267	B	272	LYS	1	0.893	0.945	26.509	-0.022	-0.022	0.000	0.000	0.000	0.000
268	B	273	ASN	0	-0.012	-0.031	28.103	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	274	PHE	0	0.018	0.020	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	275	THR	0	0.009	0.000	30.631	0.003	0.003	0.000	0.000	0.000	0.000
271	B	276	SER	0	-0.005	-0.012	31.886	-0.010	-0.010	0.000	0.000	0.000	0.000
272	B	277	LYS	1	0.934	0.967	34.557	0.049	0.049	0.000	0.000	0.000	0.000
273	B	278	LEU	0	-0.025	0.008	37.143	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	279	VAL	0	-0.031	-0.014	38.428	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ASN)