FMO DATABASE

FMODB ID: YZRR2

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	OptH
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	-3944546.307373
FMO2-HF: Nuclear repulsion	3834845.579863
FMO2-HF: Total energy	-109700.72751
FMO2-MP2: Total energy	-110019.248734

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.
-3.748	-2.029	-0.021	-0.792	-0.906	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 : 0.034 / 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	0.868	0.916	3.781	-0.232	1.457	-0.020	-0.790	-0.879	0.001
4	B	9	LYS	1	0.890	0.942	6.128	0.568	0.568	0.000	0.000	0.000	0.000
5	B	10	ILE	0	0.045	0.041	6.856	-0.149	-0.149	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.075	-0.050	9.741	0.214	0.214	0.000	0.000	0.000	0.000
7	B	12	LYS	1	0.910	0.950	12.839	0.634	0.634	0.000	0.000	0.000	0.000
8	B	13	GLN	0	-0.023	-0.005	15.171	0.062	0.062	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.018	-0.007	18.626	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	15	THR	0	-0.026	-0.016	21.284	0.028	0.028	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.020	0.001	24.131	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	17	SER	0	0.089	0.040	27.168	0.018	0.018	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.051	0.022	30.842	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	19	LYS	1	0.944	0.971	30.584	0.175	0.175	0.000	0.000	0.000	0.000
15	B	20	ASN	0	0.019	0.029	26.128	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	21	PRO	0	0.062	0.033	28.460	0.015	0.015	0.000	0.000	0.000	0.000
17	B	22	PHE	0	0.014	-0.030	25.994	0.012	0.012	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.008	-0.001	28.439	0.011	0.011	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.005	-0.001	32.087	0.014	0.014	0.000	0.000	0.000	0.000
20	B	25	HIS	1	0.795	0.888	34.308	0.178	0.178	0.000	0.000	0.000	0.000
21	B	26	HIS	0	0.038	0.002	33.617	0.005	0.005	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.016	0.017	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	28	VAL	0	0.020	-0.001	36.273	0.003	0.003	0.000	0.000	0.000	0.000
24	B	29	TYR	0	-0.002	0.000	39.291	0.001	0.001	0.000	0.000	0.000	0.000
25	B	30	GLY	0	0.007	-0.006	42.604	0.002	0.002	0.000	0.000	0.000	0.000
26	B	31	GLN	0	0.005	0.019	38.154	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	32	ASN	0	-0.033	-0.004	35.059	0.003	0.003	0.000	0.000	0.000	0.000
28	B	33	VAL	0	0.000	-0.008	32.402	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	34	LEU	0	0.003	-0.002	25.333	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	35	PRO	0	0.013	0.020	29.207	0.004	0.004	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.063	0.015	27.940	-0.015	-0.015	0.000	0.000	0.000	0.000
32	B	37	LEU	0	0.013	0.007	26.572	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	38	ALA	0	0.001	0.005	25.299	-0.018	-0.018	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.009	-0.018	22.098	-0.023	-0.023	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.032	0.020	20.464	-0.030	-0.030	0.000	0.000	0.000	0.000
36	B	41	ASP	-1	-0.767	-0.867	19.310	-0.517	-0.517	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.004	-0.007	18.503	-0.057	-0.057	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.019	-0.019	15.444	-0.062	-0.062	0.000	0.000	0.000	0.000
39	B	44	TYR	0	0.035	0.010	14.544	-0.058	-0.058	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.028	-0.023	14.012	-0.200	-0.200	0.000	0.000	0.000	0.000
41	B	46	ILE	0	0.005	0.010	11.370	-0.115	-0.115	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.028	-0.024	9.370	-0.190	-0.190	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.981	1.002	9.034	0.514	0.514	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.923	-0.945	9.910	-1.226	-1.226	0.000	0.000	0.000	0.000
45	B	50	HIS	0	-0.104	-0.062	5.228	-0.121	-0.121	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.031	-0.005	5.070	-1.627	-1.597	-0.001	-0.002	-0.027	0.000
47	B	52	PHE	0	-0.042	-0.015	5.855	0.191	0.191	0.000	0.000	0.000	0.000
48	B	53	SER	0	-0.006	-0.009	9.136	0.166	0.166	0.000	0.000	0.000	0.000
49	B	54	CYS	0	-0.019	-0.026	12.397	0.075	0.075	0.000	0.000	0.000	0.000
50	B	55	SER	0	0.042	0.021	15.579	0.035	0.035	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.911	-0.946	9.763	-1.237	-1.237	0.000	0.000	0.000	0.000
52	B	57	LEU	0	0.001	0.017	11.136	0.069	0.069	0.000	0.000	0.000	0.000
53	B	58	GLN	0	-0.003	-0.005	14.865	0.032	0.032	0.000	0.000	0.000	0.000
54	B	59	LEU	0	-0.006	-0.003	16.943	0.019	0.019	0.000	0.000	0.000	0.000
55	B	60	ARG	1	0.912	0.937	18.673	0.136	0.136	0.000	0.000	0.000	0.000
56	B	61	ASN	0	-0.009	-0.010	20.459	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	62	LEU	0	-0.011	0.017	21.343	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.028	-0.019	23.393	0.017	0.017	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.010	-0.020	25.511	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.057	-0.033	25.390	0.011	0.011	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.045	-0.045	29.804	0.015	0.015	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.042	0.023	30.124	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	68	LEU	0	0.011	0.016	26.242	0.003	0.003	0.000	0.000	0.000	0.000
64	B	69	THR	0	-0.015	-0.002	30.164	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	70	ALA	0	0.006	0.000	32.081	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.857	-0.931	34.074	-0.101	-0.101	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.014	-0.015	37.049	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	73	ASP	-1	-0.913	-0.965	36.241	-0.123	-0.123	0.000	0.000	0.000	0.000
69	B	74	ALA	0	-0.008	0.015	34.596	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	75	VAL	0	-0.041	-0.034	28.260	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	76	ILE	0	0.009	0.001	26.530	0.008	0.008	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.050	-0.025	23.509	-0.021	-0.021	0.000	0.000	0.000	0.000
73	B	78	LEU	0	0.004	-0.003	21.817	0.014	0.014	0.000	0.000	0.000	0.000
74	B	79	ASN	0	0.035	0.016	19.411	-0.058	-0.058	0.000	0.000	0.000	0.000
75	B	80	ILE	0	-0.004	-0.011	15.880	0.034	0.034	0.000	0.000	0.000	0.000
76	B	81	GLN	0	0.018	0.003	14.516	-0.042	-0.042	0.000	0.000	0.000	0.000
77	B	82	CYS	0	0.006	0.013	11.192	0.075	0.075	0.000	0.000	0.000	0.000
78	B	83	ALA	0	-0.018	-0.008	10.804	-0.078	-0.078	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.775	-0.861	5.377	0.371	0.371	0.000	0.000	0.000	0.000
80	B	85	LYS	1	0.801	0.902	9.377	0.140	0.140	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.927	0.952	11.712	-0.064	-0.064	0.000	0.000	0.000	0.000
82	B	87	GLU	-1	-0.964	-0.974	7.777	0.538	0.538	0.000	0.000	0.000	0.000
83	B	88	GLY	0	0.086	0.045	7.932	-0.054	-0.054	0.000	0.000	0.000	0.000
84	B	89	GLN	0	0.008	0.002	9.396	-0.087	-0.087	0.000	0.000	0.000	0.000
85	B	90	TRP	0	0.024	-0.009	6.023	-0.074	-0.074	0.000	0.000	0.000	0.000
86	B	91	GLN	0	-0.150	-0.088	12.027	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	92	ILE	0	0.045	0.024	14.544	-0.030	-0.030	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.061	-0.029	16.515	0.044	0.044	0.000	0.000	0.000	0.000
89	B	94	ALA	0	0.037	0.009	18.949	-0.034	-0.034	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.941	0.973	20.189	0.199	0.199	0.000	0.000	0.000	0.000
91	B	96	GLY	0	0.017	-0.003	23.263	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	97	ILE	0	-0.006	0.013	25.810	0.016	0.016	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.900	-0.958	28.437	-0.129	-0.129	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.941	0.969	26.526	0.176	0.176	0.000	0.000	0.000	0.000
95	B	100	ARG	1	0.892	0.945	32.226	0.101	0.101	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.847	-0.936	35.603	-0.093	-0.093	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.056	-0.031	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	103	LYS	1	0.771	0.905	36.450	0.087	0.087	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.768	-0.866	35.471	-0.081	-0.081	0.000	0.000	0.000	0.000
100	B	105	ALA	0	-0.051	-0.033	31.161	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	106	SER	0	0.016	0.009	32.879	0.011	0.011	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.968	-0.987	31.804	-0.091	-0.091	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.977	-0.992	24.577	-0.148	-0.148	0.000	0.000	0.000	0.000
104	B	109	LYS	1	0.970	1.003	28.402	0.119	0.119	0.000	0.000	0.000	0.000
105	B	110	LEU	0	-0.029	-0.026	23.708	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	111	TYR	0	0.017	0.022	25.243	0.009	0.009	0.000	0.000	0.000	0.000
107	B	112	MET	0	-0.008	0.022	19.623	0.008	0.008	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.909	0.947	20.916	0.109	0.109	0.000	0.000	0.000	0.000
109	B	114	ALA	0	0.049	0.025	18.987	0.004	0.004	0.000	0.000	0.000	0.000
110	B	115	ASP	-1	-0.830	-0.893	16.597	-0.123	-0.123	0.000	0.000	0.000	0.000
111	B	116	MET	0	0.004	0.026	13.034	0.000	0.000	0.000	0.000	0.000	0.000
112	B	117	HIS	0	-0.076	-0.035	13.204	0.060	0.060	0.000	0.000	0.000	0.000
113	B	118	ALA	0	0.047	0.011	9.797	-0.045	-0.045	0.000	0.000	0.000	0.000
114	B	119	ASP	-1	-0.921	-0.950	11.694	-0.051	-0.051	0.000	0.000	0.000	0.000
115	B	120	SER	0	-0.073	-0.042	13.988	-0.027	-0.027	0.000	0.000	0.000	0.000
116	B	121	PRO	0	0.017	0.015	16.693	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	122	ALA	0	-0.024	0.001	17.841	0.044	0.044	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.028	-0.032	20.317	-0.029	-0.029	0.000	0.000	0.000	0.000
119	B	124	PHE	0	-0.055	-0.024	23.276	0.022	0.022	0.000	0.000	0.000	0.000
120	B	125	GLU	-1	-0.911	-0.961	26.843	-0.141	-0.141	0.000	0.000	0.000	0.000
121	B	126	GLU	-1	-0.889	-0.937	30.016	-0.130	-0.130	0.000	0.000	0.000	0.000
122	B	127	THR	0	-0.005	0.001	31.740	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	128	LEU	0	-0.018	-0.004	34.272	0.011	0.011	0.000	0.000	0.000	0.000
124	B	129	ASP	-1	-0.882	-0.926	37.167	-0.118	-0.118	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.003	-0.020	35.756	0.006	0.006	0.000	0.000	0.000	0.000
126	B	131	SER	0	-0.018	-0.027	40.028	0.002	0.002	0.000	0.000	0.000	0.000
127	B	132	GLN	0	0.032	0.019	43.494	0.007	0.007	0.000	0.000	0.000	0.000
128	B	133	ILE	0	0.028	0.036	39.569	0.003	0.003	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.900	0.967	39.969	0.137	0.137	0.000	0.000	0.000	0.000
130	B	135	ALA	0	-0.034	-0.020	45.202	0.004	0.004	0.000	0.000	0.000	0.000
131	B	136	SER	0	-0.051	-0.031	46.482	0.003	0.003	0.000	0.000	0.000	0.000
132	B	137	ALA	0	-0.014	0.001	46.485	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	GLN	0	-0.029	-0.012	48.204	0.003	0.003	0.000	0.000	0.000	0.000
134	B	139	ASN	0	-0.022	-0.012	49.341	0.005	0.005	0.000	0.000	0.000	0.000
135	B	140	VAL	0	0.015	0.006	45.997	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	141	VAL	0	-0.004	0.020	45.621	0.003	0.003	0.000	0.000	0.000	0.000
137	B	142	GLN	0	0.040	0.014	44.294	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	143	LEU	0	0.043	0.011	38.185	0.002	0.002	0.000	0.000	0.000	0.000
139	B	144	ASP	-1	-0.942	-0.975	42.794	-0.124	-0.124	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.873	-0.935	44.511	-0.095	-0.095	0.000	0.000	0.000	0.000
141	B	146	VAL	0	-0.026	-0.005	41.891	0.003	0.003	0.000	0.000	0.000	0.000
142	B	147	TYR	0	0.029	-0.007	36.218	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLU	-1	-1.005	-1.003	42.848	-0.090	-0.090	0.000	0.000	0.000	0.000
144	B	149	GLN	0	-0.017	-0.015	45.738	0.005	0.005	0.000	0.000	0.000	0.000
145	B	150	CYS	0	-0.038	-0.020	41.405	0.001	0.001	0.000	0.000	0.000	0.000
146	B	151	ARG	1	0.948	0.984	43.511	0.109	0.109	0.000	0.000	0.000	0.000
147	B	152	ARG	1	0.881	0.955	45.159	0.088	0.088	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.060	-0.014	44.453	0.003	0.003	0.000	0.000	0.000	0.000
149	B	154	GLU	-1	-0.909	-0.959	44.374	-0.088	-0.088	0.000	0.000	0.000	0.000
150	B	155	LEU	0	-0.041	-0.012	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.028	-0.033	40.292	0.002	0.002	0.000	0.000	0.000	0.000
152	B	157	HIS	0	0.035	0.026	35.323	0.002	0.002	0.000	0.000	0.000	0.000
153	B	158	SER	0	-0.063	-0.020	37.774	0.006	0.006	0.000	0.000	0.000	0.000
154	B	159	GLU	-1	-0.883	-0.983	37.201	-0.177	-0.177	0.000	0.000	0.000	0.000
155	B	160	TYR	0	0.046	0.036	28.230	0.002	0.002	0.000	0.000	0.000	0.000
156	B	161	MET	0	-0.065	-0.002	31.393	-0.013	-0.013	0.000	0.000	0.000	0.000
157	B	162	LYS	1	0.867	0.963	34.236	0.134	0.134	0.000	0.000	0.000	0.000
158	B	163	ALA	0	0.033	0.022	34.559	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	164	LYS	1	0.912	0.945	36.142	0.163	0.163	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.055	0.016	37.783	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	166	CYS	0	-0.091	-0.024	40.327	0.006	0.006	0.000	0.000	0.000	0.000
162	B	167	ILE	0	0.017	0.001	40.778	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	168	TYR	0	-0.033	-0.036	41.273	0.009	0.009	0.000	0.000	0.000	0.000
164	B	169	GLU	-1	-0.813	-0.929	43.347	-0.095	-0.095	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.903	-0.956	44.966	-0.088	-0.088	0.000	0.000	0.000	0.000
166	B	171	GLU	-1	-0.901	-0.936	46.522	-0.073	-0.073	0.000	0.000	0.000	0.000
167	B	172	ASP	-1	-0.863	-0.917	44.006	-0.079	-0.079	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.076	-0.048	41.789	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.031	0.007	39.388	0.003	0.003	0.000	0.000	0.000	0.000
170	B	175	LEU	0	0.014	-0.003	36.731	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	176	LEU	0	-0.070	-0.013	35.365	0.004	0.004	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.833	-0.911	36.391	-0.150	-0.150	0.000	0.000	0.000	0.000
173	B	178	LEU	0	-0.036	-0.017	33.598	0.005	0.005	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.008	-0.008	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	180	LEU	0	0.035	0.011	29.159	0.009	0.009	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.008	0.000	33.754	0.010	0.010	0.000	0.000	0.000	0.000
177	B	182	SER	0	-0.002	-0.029	35.145	-0.007	-0.007	0.000	0.000	0.000	0.000
178	B	183	GLU	-1	-0.946	-0.945	34.518	-0.203	-0.203	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.019	-0.015	31.153	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	185	MET	0	-0.046	-0.014	30.520	-0.024	-0.024	0.000	0.000	0.000	0.000
181	B	186	LEU	0	-0.034	0.003	30.673	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	187	HIS	0	-0.003	-0.009	27.688	-0.025	-0.025	0.000	0.000	0.000	0.000
183	B	188	ALA	0	0.014	0.004	26.387	-0.027	-0.027	0.000	0.000	0.000	0.000
184	B	189	GLU	-1	-0.876	-0.940	23.827	-0.360	-0.360	0.000	0.000	0.000	0.000
185	B	190	GLY	0	-0.052	-0.017	21.068	-0.048	-0.048	0.000	0.000	0.000	0.000
186	B	191	PHE	0	-0.067	-0.040	20.369	-0.044	-0.044	0.000	0.000	0.000	0.000
187	B	192	MET	0	-0.065	-0.018	15.284	-0.040	-0.040	0.000	0.000	0.000	0.000
188	B	193	PHE	0	0.018	-0.014	18.546	0.024	0.024	0.000	0.000	0.000	0.000
189	B	194	HIS	0	0.063	0.033	23.086	0.018	0.018	0.000	0.000	0.000	0.000
190	B	195	PRO	0	0.004	-0.010	24.551	0.023	0.023	0.000	0.000	0.000	0.000
191	B	196	THR	0	0.008	0.009	27.337	0.011	0.011	0.000	0.000	0.000	0.000
192	B	197	LEU	0	0.012	0.020	27.883	0.017	0.017	0.000	0.000	0.000	0.000
193	B	198	ILE	0	-0.003	0.006	25.661	0.015	0.015	0.000	0.000	0.000	0.000
194	B	199	ASP	-1	-0.875	-0.962	29.146	-0.163	-0.163	0.000	0.000	0.000	0.000
195	B	200	GLY	0	0.033	0.021	31.630	0.014	0.014	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.015	-0.001	31.664	0.012	0.012	0.000	0.000	0.000	0.000
197	B	202	GLY	0	-0.010	-0.001	33.011	0.010	0.010	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.019	-0.011	34.241	0.011	0.011	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.041	0.011	36.993	0.009	0.009	0.000	0.000	0.000	0.000
200	B	205	ALA	0	-0.013	-0.025	35.864	0.008	0.008	0.000	0.000	0.000	0.000
201	B	206	ASN	0	-0.071	-0.040	37.923	0.012	0.012	0.000	0.000	0.000	0.000
202	B	207	HIS	0	0.034	0.002	39.907	0.005	0.005	0.000	0.000	0.000	0.000
203	B	208	LEU	0	-0.025	0.002	40.208	0.006	0.006	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.024	-0.027	39.175	0.006	0.006	0.000	0.000	0.000	0.000
205	B	210	THR	0	0.015	0.025	43.078	0.007	0.007	0.000	0.000	0.000	0.000
206	B	211	SER	0	0.026	0.020	46.141	0.003	0.003	0.000	0.000	0.000	0.000
207	B	212	LEU	0	-0.017	-0.015	43.407	0.005	0.005	0.000	0.000	0.000	0.000
208	B	213	LEU	0	-0.006	0.002	42.894	0.003	0.003	0.000	0.000	0.000	0.000
209	B	214	LYS	1	0.857	0.933	46.861	0.059	0.059	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.037	0.013	50.382	0.002	0.002	0.000	0.000	0.000	0.000
211	B	216	GLU	-1	-0.809	-0.823	45.972	-0.071	-0.071	0.000	0.000	0.000	0.000
212	B	217	GLN	0	0.015	-0.008	47.349	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	218	ARG	1	0.793	0.849	44.074	0.068	0.068	0.000	0.000	0.000	0.000
214	B	219	LEU	0	0.005	0.013	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	220	TYR	0	0.027	0.003	38.231	0.004	0.004	0.000	0.000	0.000	0.000
216	B	221	LEU	0	0.003	0.006	34.388	-0.007	-0.007	0.000	0.000	0.000	0.000
217	B	222	PRO	0	-0.012	-0.009	30.211	0.006	0.006	0.000	0.000	0.000	0.000
218	B	223	LEU	0	-0.049	-0.003	31.215	0.003	0.003	0.000	0.000	0.000	0.000
219	B	224	PHE	0	0.023	-0.001	26.085	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	225	TYR	0	-0.018	-0.011	24.104	0.004	0.004	0.000	0.000	0.000	0.000
221	B	226	GLU	-1	-0.874	-0.932	25.180	-0.112	-0.112	0.000	0.000	0.000	0.000
222	B	227	SER	0	-0.026	-0.021	22.881	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	228	PHE	0	-0.003	0.003	20.610	0.009	0.009	0.000	0.000	0.000	0.000
224	B	229	SER	0	0.020	0.018	20.667	-0.026	-0.026	0.000	0.000	0.000	0.000
225	B	230	ALA	0	0.045	0.004	20.151	0.022	0.022	0.000	0.000	0.000	0.000
226	B	231	SER	0	0.043	0.021	19.367	-0.039	-0.039	0.000	0.000	0.000	0.000
227	B	232	ALA	0	0.002	-0.002	20.536	-0.029	-0.029	0.000	0.000	0.000	0.000
228	B	233	LEU	0	-0.007	-0.004	17.804	0.001	0.001	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.027	-0.008	21.729	0.034	0.034	0.000	0.000	0.000	0.000
230	B	235	GLN	0	-0.031	-0.015	22.309	0.006	0.006	0.000	0.000	0.000	0.000
231	B	236	THR	0	0.080	0.009	25.904	0.003	0.003	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.920	-0.963	29.555	-0.216	-0.216	0.000	0.000	0.000	0.000
233	B	238	CYS	0	-0.032	-0.006	29.580	-0.018	-0.018	0.000	0.000	0.000	0.000
234	B	239	MET	0	-0.029	0.006	31.576	0.017	0.017	0.000	0.000	0.000	0.000
235	B	240	THR	0	0.027	-0.004	32.516	-0.009	-0.009	0.000	0.000	0.000	0.000
236	B	241	ARG	1	0.796	0.907	33.966	0.145	0.145	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.009	0.008	34.849	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	243	LYS	1	0.899	0.935	35.328	0.128	0.128	0.000	0.000	0.000	0.000
239	B	244	ARG	1	0.909	0.922	39.270	0.082	0.082	0.000	0.000	0.000	0.000
240	B	245	SER	0	-0.020	-0.017	39.838	0.000	0.000	0.000	0.000	0.000	0.000
241	B	246	SER	0	-0.084	-0.047	35.530	0.000	0.000	0.000	0.000	0.000	0.000
242	B	247	VAL	0	-0.040	-0.009	37.032	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	248	ARG	1	0.863	0.949	34.916	0.094	0.094	0.000	0.000	0.000	0.000
244	B	249	ARG	1	0.900	0.933	39.926	0.066	0.066	0.000	0.000	0.000	0.000
245	B	250	GLU	-1	-0.928	-0.965	39.580	-0.064	-0.064	0.000	0.000	0.000	0.000
246	B	251	LYS	1	0.887	0.926	41.422	0.050	0.050	0.000	0.000	0.000	0.000
247	B	252	GLU	-1	-0.821	-0.906	40.557	-0.070	-0.070	0.000	0.000	0.000	0.000
248	B	253	LEU	0	-0.034	-0.011	35.966	-0.006	-0.006	0.000	0.000	0.000	0.000
249	B	254	ILE	0	0.001	0.009	37.162	0.005	0.005	0.000	0.000	0.000	0.000
250	B	255	TYR	0	0.007	-0.006	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	256	VAL	0	0.049	0.026	33.598	0.005	0.005	0.000	0.000	0.000	0.000
252	B	257	THR	0	-0.014	-0.007	30.903	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.026	0.007	30.137	0.004	0.004	0.000	0.000	0.000	0.000
254	B	259	GLU	-1	-0.729	-0.833	29.995	-0.152	-0.152	0.000	0.000	0.000	0.000
255	B	260	PHE	0	0.013	-0.018	27.626	0.003	0.003	0.000	0.000	0.000	0.000
256	B	261	PHE	0	0.045	0.026	28.970	-0.007	-0.007	0.000	0.000	0.000	0.000
257	B	262	ASN	0	0.018	0.006	27.550	0.014	0.014	0.000	0.000	0.000	0.000
258	B	263	ALA	0	0.041	0.016	30.261	0.014	0.014	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.081	-0.048	31.346	0.015	0.015	0.000	0.000	0.000	0.000
260	B	265	GLY	0	0.036	0.021	33.284	0.009	0.009	0.000	0.000	0.000	0.000
261	B	266	GLU	-1	-0.861	-0.918	29.174	-0.220	-0.220	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.781	0.872	28.243	0.161	0.161	0.000	0.000	0.000	0.000
263	B	268	VAL	0	-0.030	-0.023	24.659	-0.009	-0.009	0.000	0.000	0.000	0.000
264	B	269	ALA	0	-0.014	-0.008	23.989	-0.029	-0.029	0.000	0.000	0.000	0.000
265	B	270	GLU	-1	-0.859	-0.912	25.180	-0.137	-0.137	0.000	0.000	0.000	0.000
266	B	271	LEU	0	-0.048	-0.002	25.438	-0.012	-0.012	0.000	0.000	0.000	0.000
267	B	272	LYS	1	0.955	0.974	26.743	0.134	0.134	0.000	0.000	0.000	0.000
268	B	273	ASN	0	-0.040	-0.049	28.292	0.002	0.002	0.000	0.000	0.000	0.000
269	B	274	PHE	0	0.049	0.027	30.040	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	275	THR	0	0.012	0.003	30.925	0.011	0.011	0.000	0.000	0.000	0.000
271	B	276	SER	0	-0.008	-0.013	32.236	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	277	LYS	1	0.943	0.959	34.948	0.102	0.102	0.000	0.000	0.000	0.000
273	B	278	LEU	0	-0.044	-0.002	37.384	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	279	VAL	0	-0.033	-0.021	38.790	0.004	0.004	0.000	0.000	0.000	0.000

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