FMO DATABASE

FMODB ID: V5YY1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3946394.149975
FMO2-HF: Nuclear repulsion	3836691.712123
FMO2-HF: Total energy	-109702.437852
FMO2-MP2: Total energy	-110020.944497

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.
-1.409	0.352	-0.021	-0.78	-0.958	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 : 0.028 / q_NPA : -0.004

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	0.879	0.928	3.781	-0.474	1.247	-0.020	-0.778	-0.922	0.001
4	B	9	LYS	1	0.892	0.942	6.172	0.616	0.616	0.000	0.000	0.000	0.000
5	B	10	ILE	0	0.042	0.041	7.190	-0.251	-0.251	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.060	-0.040	9.723	0.207	0.207	0.000	0.000	0.000	0.000
7	B	12	LYS	1	0.860	0.916	12.833	0.638	0.638	0.000	0.000	0.000	0.000
8	B	13	GLN	0	-0.028	-0.018	15.161	0.069	0.069	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.010	-0.002	18.542	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	15	THR	0	-0.021	-0.008	21.275	0.021	0.021	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.025	-0.005	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	17	SER	0	0.086	0.036	27.155	0.014	0.014	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.041	0.013	30.831	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	19	LYS	1	0.941	0.974	30.712	0.171	0.171	0.000	0.000	0.000	0.000
15	B	20	ASN	0	0.009	0.023	26.033	0.000	0.000	0.000	0.000	0.000	0.000
16	B	21	PRO	0	0.082	0.039	28.498	0.014	0.014	0.000	0.000	0.000	0.000
17	B	22	PHE	0	0.010	-0.030	25.954	0.013	0.013	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.010	0.002	28.368	0.010	0.010	0.000	0.000	0.000	0.000
19	B	24	TYR	0	0.000	0.012	32.067	0.012	0.012	0.000	0.000	0.000	0.000
20	B	25	HIS	1	0.759	0.875	34.288	0.147	0.147	0.000	0.000	0.000	0.000
21	B	26	HIS	0	0.027	-0.010	33.361	0.009	0.009	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.019	0.014	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	28	VAL	0	0.018	-0.003	36.156	0.004	0.004	0.000	0.000	0.000	0.000
24	B	29	TYR	0	-0.002	0.004	39.263	0.000	0.000	0.000	0.000	0.000	0.000
25	B	30	GLY	0	0.005	-0.003	42.580	0.001	0.001	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.002	0.016	37.891	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	32	ASN	0	-0.027	-0.010	35.021	0.003	0.003	0.000	0.000	0.000	0.000
28	B	33	VAL	0	0.003	-0.014	32.165	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	34	LEU	0	0.006	0.010	25.202	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	35	PRO	0	0.021	0.023	29.226	0.006	0.006	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.048	0.013	27.909	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	37	LEU	0	0.008	0.005	26.536	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	38	ALA	0	0.007	0.010	25.270	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.001	-0.020	22.062	-0.027	-0.027	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.032	0.020	20.429	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	41	ASP	-1	-0.742	-0.849	19.274	-0.369	-0.369	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.010	-0.012	18.474	-0.046	-0.046	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.012	-0.016	15.354	-0.056	-0.056	0.000	0.000	0.000	0.000
39	B	44	TYR	0	0.030	0.007	14.510	-0.042	-0.042	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.024	-0.012	13.981	-0.156	-0.156	0.000	0.000	0.000	0.000
41	B	46	ILE	0	0.007	0.009	11.328	-0.116	-0.116	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.011	-0.011	9.523	-0.216	-0.216	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.951	0.972	9.003	0.403	0.403	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.896	-0.922	9.793	-1.126	-1.126	0.000	0.000	0.000	0.000
45	B	50	HIS	0	-0.107	-0.070	5.261	-0.317	-0.317	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.026	-0.002	5.044	-1.231	-1.191	-0.001	-0.002	-0.036	0.000
47	B	52	PHE	0	-0.047	-0.018	5.927	0.361	0.361	0.000	0.000	0.000	0.000
48	B	53	SER	0	0.015	0.005	9.347	-0.020	-0.020	0.000	0.000	0.000	0.000
49	B	54	CYS	0	-0.023	-0.029	12.600	0.083	0.083	0.000	0.000	0.000	0.000
50	B	55	SER	0	0.049	0.026	15.673	0.029	0.029	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.917	-0.962	10.096	-0.292	-0.292	0.000	0.000	0.000	0.000
52	B	57	LEU	0	0.005	0.024	10.943	0.078	0.078	0.000	0.000	0.000	0.000
53	B	58	GLN	0	-0.022	-0.016	14.865	-0.027	-0.027	0.000	0.000	0.000	0.000
54	B	59	LEU	0	0.016	0.007	16.993	0.025	0.025	0.000	0.000	0.000	0.000
55	B	60	ARG	1	0.928	0.942	18.727	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	61	ASN	0	-0.028	-0.024	20.514	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	62	LEU	0	-0.003	0.018	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.040	-0.027	23.451	0.009	0.009	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.005	-0.008	25.571	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.054	-0.034	25.103	0.010	0.010	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.038	-0.034	29.769	0.008	0.008	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.048	0.028	30.093	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	68	LEU	0	0.000	0.007	26.133	0.000	0.000	0.000	0.000	0.000	0.000
64	B	69	THR	0	-0.023	-0.006	30.138	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	70	ALA	0	0.015	0.007	32.021	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.815	-0.894	34.057	-0.090	-0.090	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.010	-0.012	37.037	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	73	ASP	-1	-0.923	-0.971	36.236	-0.122	-0.122	0.000	0.000	0.000	0.000
69	B	74	ALA	0	-0.002	0.025	34.676	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	75	VAL	0	-0.055	-0.042	28.241	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	76	ILE	0	0.017	0.008	26.590	0.005	0.005	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.056	-0.027	23.507	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	78	LEU	0	0.019	0.002	21.708	0.013	0.013	0.000	0.000	0.000	0.000
74	B	79	ASN	0	0.006	0.016	19.418	-0.065	-0.065	0.000	0.000	0.000	0.000
75	B	80	ILE	0	0.004	-0.011	15.862	0.040	0.040	0.000	0.000	0.000	0.000
76	B	81	GLN	0	0.005	-0.003	14.494	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	82	CYS	0	0.008	0.021	11.190	0.068	0.068	0.000	0.000	0.000	0.000
78	B	83	ALA	0	-0.026	-0.017	10.841	-0.093	-0.093	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.786	-0.880	5.432	1.134	1.134	0.000	0.000	0.000	0.000
80	B	85	LYS	1	0.777	0.880	9.425	-0.076	-0.076	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.922	0.955	11.767	-0.261	-0.261	0.000	0.000	0.000	0.000
82	B	87	GLU	-1	-0.911	-0.953	7.660	1.035	1.035	0.000	0.000	0.000	0.000
83	B	88	GLY	0	0.059	0.033	7.973	-0.076	-0.076	0.000	0.000	0.000	0.000
84	B	89	GLN	0	-0.013	-0.005	9.430	-0.173	-0.173	0.000	0.000	0.000	0.000
85	B	90	TRP	0	0.015	0.001	5.845	-0.131	-0.131	0.000	0.000	0.000	0.000
86	B	91	GLN	0	-0.146	-0.078	12.081	-0.035	-0.035	0.000	0.000	0.000	0.000
87	B	92	ILE	0	0.042	0.014	14.602	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.038	-0.024	16.575	0.026	0.026	0.000	0.000	0.000	0.000
89	B	94	ALA	0	0.019	0.009	18.922	-0.037	-0.037	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.890	0.948	20.341	0.189	0.189	0.000	0.000	0.000	0.000
91	B	96	GLY	0	0.029	0.010	23.245	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	97	ILE	0	-0.006	0.011	25.793	0.015	0.015	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.822	-0.898	28.425	-0.126	-0.126	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.922	0.958	26.214	0.200	0.200	0.000	0.000	0.000	0.000
95	B	100	ARG	1	0.793	0.855	32.221	0.101	0.101	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.858	-0.944	35.599	-0.109	-0.109	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.049	-0.025	38.852	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	103	LYS	1	0.771	0.898	36.497	0.094	0.094	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.769	-0.867	35.540	-0.093	-0.093	0.000	0.000	0.000	0.000
100	B	105	ALA	0	-0.047	-0.026	31.131	0.001	0.001	0.000	0.000	0.000	0.000
101	B	106	SER	0	0.008	0.003	32.854	0.010	0.010	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.886	-0.936	31.794	-0.095	-0.095	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.937	-0.986	24.422	-0.159	-0.159	0.000	0.000	0.000	0.000
104	B	109	LYS	1	0.877	0.949	28.364	0.109	0.109	0.000	0.000	0.000	0.000
105	B	110	LEU	0	-0.019	-0.022	23.807	-0.016	-0.016	0.000	0.000	0.000	0.000
106	B	111	TYR	0	0.025	0.020	25.256	0.006	0.006	0.000	0.000	0.000	0.000
107	B	112	MET	0	-0.018	0.010	19.689	0.012	0.012	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.898	0.953	20.979	0.037	0.037	0.000	0.000	0.000	0.000
109	B	114	ALA	0	0.046	0.025	19.011	0.003	0.003	0.000	0.000	0.000	0.000
110	B	115	ASP	-1	-0.765	-0.853	16.647	0.048	0.048	0.000	0.000	0.000	0.000
111	B	116	MET	0	-0.016	0.027	13.270	-0.018	-0.018	0.000	0.000	0.000	0.000
112	B	117	HIS	0	-0.087	-0.043	13.255	0.074	0.074	0.000	0.000	0.000	0.000
113	B	118	ALA	0	0.058	0.012	9.812	-0.045	-0.045	0.000	0.000	0.000	0.000
114	B	119	ASP	-1	-0.898	-0.939	11.733	0.354	0.354	0.000	0.000	0.000	0.000
115	B	120	SER	0	-0.109	-0.060	14.016	-0.071	-0.071	0.000	0.000	0.000	0.000
116	B	121	PRO	0	0.036	0.026	16.782	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	122	ALA	0	-0.020	-0.003	17.888	0.010	0.010	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.032	-0.034	20.580	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	124	PHE	0	-0.050	-0.020	23.678	0.013	0.013	0.000	0.000	0.000	0.000
120	B	125	GLU	-1	-0.911	-0.956	27.224	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	126	GLU	-1	-0.865	-0.897	30.399	-0.045	-0.045	0.000	0.000	0.000	0.000
122	B	127	THR	0	0.005	-0.003	32.063	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	128	LEU	0	-0.036	-0.009	34.580	0.006	0.006	0.000	0.000	0.000	0.000
124	B	129	ASP	-1	-0.870	-0.921	37.445	-0.051	-0.051	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.015	-0.013	35.875	0.002	0.002	0.000	0.000	0.000	0.000
126	B	131	SER	0	-0.005	-0.018	40.236	0.001	0.001	0.000	0.000	0.000	0.000
127	B	132	GLN	0	-0.026	-0.006	43.682	0.004	0.004	0.000	0.000	0.000	0.000
128	B	133	ILE	0	0.038	0.032	39.880	0.002	0.002	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.771	0.888	40.861	0.078	0.078	0.000	0.000	0.000	0.000
130	B	135	ALA	0	-0.038	-0.021	45.394	0.002	0.002	0.000	0.000	0.000	0.000
131	B	136	SER	0	-0.029	-0.007	46.780	0.002	0.002	0.000	0.000	0.000	0.000
132	B	137	ALA	0	-0.025	-0.006	46.616	0.001	0.001	0.000	0.000	0.000	0.000
133	B	138	GLN	0	-0.023	-0.004	48.422	0.002	0.002	0.000	0.000	0.000	0.000
134	B	139	ASN	0	-0.041	-0.026	49.417	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	VAL	0	0.023	0.009	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	141	VAL	0	0.003	0.021	45.580	0.001	0.001	0.000	0.000	0.000	0.000
137	B	142	GLN	0	0.032	0.018	44.209	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	143	LEU	0	0.051	0.017	38.109	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	ASP	-1	-0.903	-0.950	42.761	-0.089	-0.089	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.852	-0.928	44.481	-0.064	-0.064	0.000	0.000	0.000	0.000
141	B	146	VAL	0	-0.004	0.008	41.715	0.002	0.002	0.000	0.000	0.000	0.000
142	B	147	TYR	0	0.036	-0.002	36.133	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLU	-1	-0.956	-0.973	42.816	-0.062	-0.062	0.000	0.000	0.000	0.000
144	B	149	GLN	0	0.013	-0.006	45.718	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	CYS	0	-0.052	-0.025	41.434	0.001	0.001	0.000	0.000	0.000	0.000
146	B	151	ARG	1	0.948	0.993	43.478	0.078	0.078	0.000	0.000	0.000	0.000
147	B	152	ARG	1	0.814	0.903	45.128	0.058	0.058	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.053	-0.006	44.550	0.003	0.003	0.000	0.000	0.000	0.000
149	B	154	GLU	-1	-0.908	-0.960	44.341	-0.064	-0.064	0.000	0.000	0.000	0.000
150	B	155	LEU	0	-0.038	-0.011	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.033	-0.036	40.250	0.002	0.002	0.000	0.000	0.000	0.000
152	B	157	HIS	0	0.013	0.014	35.265	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	158	SER	0	-0.054	-0.034	37.761	0.004	0.004	0.000	0.000	0.000	0.000
154	B	159	GLU	-1	-0.814	-0.943	36.434	-0.149	-0.149	0.000	0.000	0.000	0.000
155	B	160	TYR	0	0.027	0.026	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	161	MET	0	-0.062	0.000	31.171	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	162	LYS	1	0.792	0.909	34.212	0.101	0.101	0.000	0.000	0.000	0.000
158	B	163	ALA	0	0.033	0.023	34.545	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	164	LYS	1	0.906	0.943	36.114	0.114	0.114	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.058	0.017	37.816	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	166	CYS	0	-0.095	-0.030	40.379	0.003	0.003	0.000	0.000	0.000	0.000
162	B	167	ILE	0	0.011	0.004	40.819	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	168	TYR	0	-0.014	-0.029	41.608	0.005	0.005	0.000	0.000	0.000	0.000
164	B	169	GLU	-1	-0.811	-0.917	43.416	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.909	-0.961	44.989	-0.039	-0.039	0.000	0.000	0.000	0.000
166	B	171	GLU	-1	-0.917	-0.958	46.477	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	172	ASP	-1	-0.867	-0.930	44.031	-0.027	-0.027	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.065	-0.038	41.743	0.000	0.000	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.029	0.006	39.368	0.000	0.000	0.000	0.000	0.000	0.000
170	B	175	LEU	0	0.007	-0.003	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	176	LEU	0	-0.059	-0.003	35.479	0.000	0.000	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.730	-0.847	36.544	-0.089	-0.089	0.000	0.000	0.000	0.000
173	B	178	LEU	0	-0.029	-0.014	33.472	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.024	0.002	33.519	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	180	LEU	0	0.022	0.012	29.172	0.006	0.006	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.007	-0.003	33.706	0.007	0.007	0.000	0.000	0.000	0.000
177	B	182	SER	0	0.002	-0.021	35.033	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	183	GLU	-1	-0.913	-0.942	34.247	-0.174	-0.174	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.035	-0.002	31.125	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	185	MET	0	-0.044	-0.013	30.370	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	186	LEU	0	-0.040	-0.001	30.518	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	187	HIS	0	-0.041	-0.033	27.495	-0.024	-0.024	0.000	0.000	0.000	0.000
183	B	188	ALA	0	0.020	0.012	26.204	-0.022	-0.022	0.000	0.000	0.000	0.000
184	B	189	GLU	-1	-0.875	-0.942	23.656	-0.273	-0.273	0.000	0.000	0.000	0.000
185	B	190	GLY	0	-0.043	-0.012	20.876	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	191	PHE	0	-0.052	-0.032	20.220	-0.040	-0.040	0.000	0.000	0.000	0.000
187	B	192	MET	0	-0.070	-0.014	15.168	-0.030	-0.030	0.000	0.000	0.000	0.000
188	B	193	PHE	0	0.017	-0.019	18.483	0.027	0.027	0.000	0.000	0.000	0.000
189	B	194	HIS	0	0.066	0.034	23.054	0.013	0.013	0.000	0.000	0.000	0.000
190	B	195	PRO	0	-0.006	-0.009	24.494	0.020	0.020	0.000	0.000	0.000	0.000
191	B	196	THR	0	0.011	0.003	27.308	0.010	0.010	0.000	0.000	0.000	0.000
192	B	197	LEU	0	0.012	0.027	27.873	0.014	0.014	0.000	0.000	0.000	0.000
193	B	198	ILE	0	-0.013	0.000	25.602	0.014	0.014	0.000	0.000	0.000	0.000
194	B	199	ASP	-1	-0.849	-0.942	29.111	-0.108	-0.108	0.000	0.000	0.000	0.000
195	B	200	GLY	0	0.028	0.019	31.596	0.011	0.011	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.012	-0.004	31.621	0.010	0.010	0.000	0.000	0.000	0.000
197	B	202	GLY	0	-0.024	-0.009	32.959	0.009	0.009	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.018	-0.008	34.201	0.008	0.008	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.043	0.000	36.956	0.006	0.006	0.000	0.000	0.000	0.000
200	B	205	ALA	0	-0.021	-0.024	35.801	0.006	0.006	0.000	0.000	0.000	0.000
201	B	206	ASN	0	-0.053	-0.026	37.880	0.006	0.006	0.000	0.000	0.000	0.000
202	B	207	HIS	0	0.019	-0.013	39.866	0.002	0.002	0.000	0.000	0.000	0.000
203	B	208	LEU	0	-0.016	0.010	40.334	0.004	0.004	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.029	-0.025	39.040	0.005	0.005	0.000	0.000	0.000	0.000
205	B	210	THR	0	0.015	0.013	43.034	0.004	0.004	0.000	0.000	0.000	0.000
206	B	211	SER	0	0.013	0.016	46.098	0.002	0.002	0.000	0.000	0.000	0.000
207	B	212	LEU	0	-0.002	-0.007	43.487	0.003	0.003	0.000	0.000	0.000	0.000
208	B	213	LEU	0	0.003	0.003	42.787	0.002	0.002	0.000	0.000	0.000	0.000
209	B	214	LYS	1	0.864	0.933	46.817	0.027	0.027	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.043	0.016	50.345	0.001	0.001	0.000	0.000	0.000	0.000
211	B	216	GLU	-1	-0.816	-0.849	45.997	-0.043	-0.043	0.000	0.000	0.000	0.000
212	B	217	GLN	0	0.000	-0.020	47.338	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	218	ARG	1	0.805	0.883	44.264	0.039	0.039	0.000	0.000	0.000	0.000
214	B	219	LEU	0	0.025	0.023	39.921	0.000	0.000	0.000	0.000	0.000	0.000
215	B	220	TYR	0	0.023	-0.002	38.229	0.004	0.004	0.000	0.000	0.000	0.000
216	B	221	LEU	0	0.007	0.010	34.349	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	222	PRO	0	0.001	-0.004	30.229	0.006	0.006	0.000	0.000	0.000	0.000
218	B	223	LEU	0	-0.063	-0.010	31.291	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	224	PHE	0	0.018	-0.002	26.030	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	225	TYR	0	-0.021	-0.008	24.295	0.001	0.001	0.000	0.000	0.000	0.000
221	B	226	GLU	-1	-0.808	-0.891	25.235	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	227	SER	0	-0.044	-0.037	22.697	0.007	0.007	0.000	0.000	0.000	0.000
223	B	228	PHE	0	0.021	0.016	20.591	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	229	SER	0	0.009	0.012	20.479	0.007	0.007	0.000	0.000	0.000	0.000
225	B	230	ALA	0	0.038	0.006	20.263	0.000	0.000	0.000	0.000	0.000	0.000
226	B	231	SER	0	0.045	0.022	19.666	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	232	ALA	0	-0.003	0.001	20.777	-0.021	-0.021	0.000	0.000	0.000	0.000
228	B	233	LEU	0	-0.006	-0.002	17.842	0.002	0.002	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.034	-0.011	21.829	0.023	0.023	0.000	0.000	0.000	0.000
230	B	235	GLN	0	-0.046	-0.023	22.124	0.004	0.004	0.000	0.000	0.000	0.000
231	B	236	THR	0	0.072	-0.006	25.896	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.906	-0.947	29.573	-0.141	-0.141	0.000	0.000	0.000	0.000
233	B	238	CYS	0	-0.044	-0.010	29.668	-0.010	-0.010	0.000	0.000	0.000	0.000
234	B	239	MET	0	-0.035	0.003	31.692	0.008	0.008	0.000	0.000	0.000	0.000
235	B	240	THR	0	0.011	-0.013	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	241	ARG	1	0.788	0.862	34.053	0.055	0.055	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.008	-0.004	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	243	LYS	1	0.908	0.950	35.538	0.040	0.040	0.000	0.000	0.000	0.000
239	B	244	ARG	1	0.924	0.941	39.263	0.037	0.037	0.000	0.000	0.000	0.000
240	B	245	SER	0	-0.008	-0.009	40.120	0.000	0.000	0.000	0.000	0.000	0.000
241	B	246	SER	0	-0.089	-0.047	35.562	0.002	0.002	0.000	0.000	0.000	0.000
242	B	247	VAL	0	-0.042	-0.012	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	248	ARG	1	0.850	0.928	34.816	0.027	0.027	0.000	0.000	0.000	0.000
244	B	249	ARG	1	0.867	0.916	39.981	0.030	0.030	0.000	0.000	0.000	0.000
245	B	250	GLU	-1	-0.875	-0.907	39.137	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	251	LYS	1	0.901	0.932	41.478	0.016	0.016	0.000	0.000	0.000	0.000
247	B	252	GLU	-1	-0.822	-0.897	40.621	-0.037	-0.037	0.000	0.000	0.000	0.000
248	B	253	LEU	0	-0.042	-0.014	35.964	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	254	ILE	0	-0.003	0.007	37.199	0.004	0.004	0.000	0.000	0.000	0.000
250	B	255	TYR	0	-0.039	-0.051	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	256	VAL	0	0.042	0.025	33.643	0.001	0.001	0.000	0.000	0.000	0.000
252	B	257	THR	0	-0.010	-0.002	30.941	0.001	0.001	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.022	0.002	30.104	0.000	0.000	0.000	0.000	0.000	0.000
254	B	259	GLU	-1	-0.746	-0.825	29.949	-0.049	-0.049	0.000	0.000	0.000	0.000
255	B	260	PHE	0	0.019	-0.018	27.677	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	261	PHE	0	0.043	0.014	29.219	0.002	0.002	0.000	0.000	0.000	0.000
257	B	262	ASN	0	0.022	0.010	27.906	0.003	0.003	0.000	0.000	0.000	0.000
258	B	263	ALA	0	0.039	0.019	30.424	0.010	0.010	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.073	-0.065	31.437	0.004	0.004	0.000	0.000	0.000	0.000
260	B	265	GLY	0	0.009	0.008	33.448	0.008	0.008	0.000	0.000	0.000	0.000
261	B	266	GLU	-1	-0.833	-0.884	29.044	-0.105	-0.105	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.793	0.882	28.787	0.044	0.044	0.000	0.000	0.000	0.000
263	B	268	VAL	0	-0.021	-0.024	24.897	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	269	ALA	0	-0.011	-0.006	24.257	-0.013	-0.013	0.000	0.000	0.000	0.000
265	B	270	GLU	-1	-0.875	-0.918	25.167	-0.031	-0.031	0.000	0.000	0.000	0.000
266	B	271	LEU	0	-0.063	-0.012	25.436	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	272	LYS	1	0.951	0.976	26.795	0.015	0.015	0.000	0.000	0.000	0.000
268	B	273	ASN	0	-0.058	-0.064	28.344	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	274	PHE	0	0.045	0.026	30.067	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	275	THR	0	0.009	-0.003	30.983	0.006	0.006	0.000	0.000	0.000	0.000
271	B	276	SER	0	0.007	-0.007	32.294	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	277	LYS	1	0.937	0.959	34.963	0.061	0.061	0.000	0.000	0.000	0.000
273	B	278	LEU	0	-0.038	-0.006	37.444	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	279	VAL	0	-0.037	-0.020	38.717	0.002	0.002	0.000	0.000	0.000	0.000

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