FMO DATABASE

FMODB ID: 16N4Z

Calculation Name: 1P9Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P9Q

Chain ID: C

ChEMBL ID:

UniProt ID: O29759

Base Structure: X-ray

Registration Date: 2023-09-27

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2579284.253647
FMO2-HF: Nuclear repulsion	2487384.763362
FMO2-HF: Total energy	-91899.490285
FMO2-MP2: Total energy	-92170.074665

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(C:2:VAL)

Summations of interaction energy for fragment #1(C:2:VAL)

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.
-19.513	-12.239	9.551	-3.256	-13.571	-0.028

Interaction energy analysis for fragmet #1(C:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	C	4	LEU	0	0.075	0.023	2.873	-2.444	0.189	0.323	-1.334	-1.623	-0.002
4	C	5	ASP	-1	-0.845	-0.897	5.046	0.907	1.043	-0.001	-0.006	-0.129	0.000
5	C	6	LYS	1	0.801	0.885	2.813	-5.031	-4.034	0.258	-0.277	-0.977	0.002
6	C	7	ALA	0	-0.034	0.006	2.707	-1.018	0.133	0.306	-0.413	-1.045	-0.001
7	C	8	VAL	0	-0.016	-0.001	3.555	0.105	0.164	0.033	0.087	-0.179	0.000
8	C	9	ILE	0	0.003	0.010	6.882	-0.309	-0.309	0.000	0.000	0.000	0.000
9	C	10	ALA	0	-0.023	0.007	9.599	0.097	0.097	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.785	0.863	11.070	0.295	0.295	0.000	0.000	0.000	0.000
11	C	12	LEU	0	0.031	0.014	14.529	0.029	0.029	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.815	0.921	17.524	0.218	0.218	0.000	0.000	0.000	0.000
13	C	14	LYS	1	0.915	0.952	21.014	0.313	0.313	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.021	0.004	22.898	0.001	0.001	0.000	0.000	0.000	0.000
15	C	16	GLY	0	-0.025	-0.014	26.146	0.007	0.007	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.849	-0.896	22.378	-0.216	-0.216	0.000	0.000	0.000	0.000
17	C	18	GLU	-1	-0.788	-0.863	18.930	-0.272	-0.272	0.000	0.000	0.000	0.000
18	C	19	PHE	0	0.025	-0.001	16.243	0.000	0.000	0.000	0.000	0.000	0.000
19	C	20	GLU	-1	-0.756	-0.887	12.444	-0.399	-0.399	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.044	0.031	8.542	0.001	0.001	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.018	0.010	5.530	0.147	0.147	0.000	0.000	0.000	0.000
22	C	23	VAL	0	0.009	-0.007	3.488	-0.748	-0.470	0.009	-0.059	-0.229	0.000
23	C	24	ASP	-1	-0.754	-0.869	2.127	-2.827	-0.526	4.481	-2.699	-4.083	-0.009
24	C	25	PRO	0	-0.012	-0.019	2.902	1.989	0.417	0.177	1.905	-0.511	0.000
25	C	26	TYR	0	-0.107	-0.081	5.689	0.103	0.103	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.021	0.018	4.569	0.070	0.186	-0.001	-0.005	-0.110	0.000
27	C	28	ALA	0	0.026	0.005	6.923	0.157	0.157	0.000	0.000	0.000	0.000
28	C	29	ARG	1	0.790	0.875	8.564	0.481	0.481	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.787	-0.883	10.664	-0.349	-0.349	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.045	0.031	10.768	0.095	0.095	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.823	0.914	12.693	0.554	0.554	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.872	-0.917	14.763	-0.205	-0.205	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.056	-0.023	15.999	0.057	0.057	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.727	0.873	13.892	0.365	0.365	0.000	0.000	0.000	0.000
35	C	36	GLU	-1	-0.903	-0.955	14.888	-0.610	-0.610	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.049	-0.028	8.675	-0.019	-0.019	0.000	0.000	0.000	0.000
37	C	38	ASN	0	-0.011	-0.006	8.477	0.053	0.053	0.000	0.000	0.000	0.000
38	C	39	PHE	0	-0.005	-0.035	7.662	-0.414	-0.414	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.901	-0.940	6.626	-1.490	-1.490	0.000	0.000	0.000	0.000
40	C	41	ASP	-1	-0.895	-0.934	4.062	-1.986	-1.852	-0.001	-0.023	-0.110	0.000
41	C	42	LEU	0	-0.099	-0.043	2.747	-5.545	-3.765	0.474	-0.928	-1.326	-0.010
42	C	43	LEU	0	-0.017	-0.013	3.129	-1.808	-0.661	0.139	-0.583	-0.702	-0.005
43	C	44	ALA	0	-0.002	-0.001	2.228	-2.447	-1.854	3.148	-1.475	-2.266	-0.002
44	C	45	ALA	0	-0.017	-0.023	2.773	3.286	0.807	0.206	2.554	-0.281	-0.001
45	C	46	GLU	-1	-0.948	-0.961	6.558	-1.028	-1.028	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.839	-0.916	9.336	-0.389	-0.389	0.000	0.000	0.000	0.000
47	C	48	VAL	0	0.001	0.008	10.631	-0.105	-0.105	0.000	0.000	0.000	0.000
48	C	49	PHE	0	-0.019	-0.008	9.413	0.108	0.108	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.793	0.871	14.381	0.285	0.285	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.820	-0.919	16.268	-0.239	-0.239	0.000	0.000	0.000	0.000
51	C	52	ALA	0	0.001	0.001	10.736	0.010	0.010	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.794	0.898	12.676	0.328	0.328	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.804	0.896	13.907	0.244	0.244	0.000	0.000	0.000	0.000
54	C	55	GLY	0	0.015	0.022	14.003	0.024	0.024	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.932	-0.963	15.050	-0.229	-0.229	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.885	0.926	13.992	0.387	0.387	0.000	0.000	0.000	0.000
57	C	58	ALA	0	-0.016	0.002	16.248	0.051	0.051	0.000	0.000	0.000	0.000
58	C	59	SER	0	0.023	0.005	18.152	-0.017	-0.017	0.000	0.000	0.000	0.000
59	C	60	VAL	0	0.067	0.019	19.884	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.875	-0.938	21.488	-0.224	-0.224	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.843	-0.903	22.094	-0.250	-0.250	0.000	0.000	0.000	0.000
62	C	63	LEU	0	-0.008	-0.005	16.950	0.002	0.002	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.857	0.919	21.113	0.278	0.278	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.831	0.923	24.014	0.240	0.240	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.068	-0.035	21.893	0.015	0.015	0.000	0.000	0.000	0.000
66	C	67	PHE	0	-0.035	-0.046	18.103	0.002	0.002	0.000	0.000	0.000	0.000
67	C	68	GLY	0	-0.002	0.024	22.090	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	69	THR	0	-0.032	-0.028	19.485	0.012	0.012	0.000	0.000	0.000	0.000
69	C	70	ASP	-1	-0.842	-0.932	19.740	-0.346	-0.346	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.847	-0.897	15.663	-0.687	-0.687	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.058	0.013	11.115	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	73	PHE	0	0.036	0.020	9.200	-0.114	-0.114	0.000	0.000	0.000	0.000
73	C	74	GLU	-1	-0.906	-0.947	12.607	-0.449	-0.449	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.046	-0.036	14.753	0.018	0.018	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.024	0.008	9.743	0.024	0.024	0.000	0.000	0.000	0.000
76	C	77	ARG	1	0.936	0.972	11.879	0.678	0.678	0.000	0.000	0.000	0.000
77	C	78	LYS	1	0.820	0.884	13.338	0.445	0.445	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.022	-0.005	12.662	0.064	0.064	0.000	0.000	0.000	0.000
79	C	80	ILE	0	0.015	0.016	8.665	0.065	0.065	0.000	0.000	0.000	0.000
80	C	81	LEU	0	-0.067	-0.037	12.639	0.087	0.087	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.847	-0.916	15.900	-0.323	-0.323	0.000	0.000	0.000	0.000
82	C	83	GLY	0	-0.021	0.016	16.153	0.046	0.046	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.950	-0.965	15.557	-0.252	-0.252	0.000	0.000	0.000	0.000
84	C	85	VAL	0	0.031	-0.004	9.520	-0.049	-0.049	0.000	0.000	0.000	0.000
85	C	86	GLN	0	-0.098	-0.059	11.461	0.079	0.079	0.000	0.000	0.000	0.000
86	C	87	ILE	0	-0.022	0.006	9.238	0.025	0.025	0.000	0.000	0.000	0.000
87	C	88	THR	0	0.060	0.017	9.911	0.004	0.004	0.000	0.000	0.000	0.000
88	C	89	ALA	0	-0.002	-0.015	12.391	-0.015	-0.015	0.000	0.000	0.000	0.000
89	C	90	GLU	-1	-0.777	-0.867	13.568	0.173	0.173	0.000	0.000	0.000	0.000
90	C	91	GLN	0	0.106	0.061	7.055	-0.146	-0.146	0.000	0.000	0.000	0.000
91	C	92	ARG	1	0.937	0.963	12.058	0.115	0.115	0.000	0.000	0.000	0.000
92	C	93	ARG	1	0.837	0.893	14.800	-0.153	-0.153	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.846	-0.904	11.690	0.274	0.274	0.000	0.000	0.000	0.000
94	C	95	MET	0	0.002	-0.004	11.369	-0.028	-0.028	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.033	-0.009	14.996	-0.015	-0.015	0.000	0.000	0.000	0.000
96	C	97	GLU	-1	-0.868	-0.912	18.487	0.044	0.044	0.000	0.000	0.000	0.000
97	C	98	ALA	0	0.015	0.000	16.535	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.781	0.884	17.875	0.163	0.163	0.000	0.000	0.000	0.000
99	C	100	ARG	1	0.989	0.990	19.774	0.007	0.007	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.908	0.934	21.871	-0.051	-0.051	0.000	0.000	0.000	0.000
101	C	102	GLN	0	0.015	0.016	18.055	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.024	0.012	23.159	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	104	ILE	0	0.007	0.015	25.496	0.000	0.000	0.000	0.000	0.000	0.000
104	C	105	ASN	0	-0.063	-0.037	25.883	0.006	0.006	0.000	0.000	0.000	0.000
105	C	106	PHE	0	0.003	0.009	26.466	0.002	0.002	0.000	0.000	0.000	0.000
106	C	107	ILE	0	0.019	-0.002	28.444	0.000	0.000	0.000	0.000	0.000	0.000
107	C	108	SER	0	-0.072	-0.021	31.151	0.002	0.002	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.977	0.977	26.155	0.011	0.011	0.000	0.000	0.000	0.000
109	C	110	ASN	0	-0.074	-0.044	29.997	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	111	THR	0	-0.095	-0.063	33.880	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	112	ILE	0	0.011	-0.014	36.620	0.004	0.004	0.000	0.000	0.000	0.000
112	C	113	ASP	-1	-0.870	-0.975	39.968	-0.014	-0.014	0.000	0.000	0.000	0.000
113	C	114	PRO	0	-0.059	-0.036	42.397	0.002	0.002	0.000	0.000	0.000	0.000
114	C	115	ARG	1	0.903	0.943	45.736	0.009	0.009	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.018	-0.018	46.100	0.001	0.001	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.020	0.014	45.639	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.053	0.020	42.408	0.002	0.002	0.000	0.000	0.000	0.000
118	C	119	PRO	0	0.036	0.081	37.250	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	120	HIS	0	0.029	0.025	36.443	0.006	0.006	0.000	0.000	0.000	0.000
120	C	121	PRO	0	0.064	0.041	35.694	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	PRO	0	0.092	0.017	30.328	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	123	SER	0	0.025	0.021	32.219	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.800	0.910	33.719	0.006	0.006	0.000	0.000	0.000	0.000
124	C	125	ILE	0	0.004	-0.002	30.974	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	126	GLU	-1	-0.905	-0.974	27.887	0.012	0.012	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.971	0.989	31.265	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	128	ALA	0	-0.006	0.003	34.242	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.018	-0.016	27.916	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	130	GLU	-1	-0.931	-0.958	30.339	0.005	0.005	0.000	0.000	0.000	0.000
130	C	131	GLU	-1	-0.838	-0.924	32.159	-0.010	-0.010	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.027	-0.010	34.205	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	133	LYS	1	0.872	0.936	31.411	0.029	0.029	0.000	0.000	0.000	0.000
133	C	134	VAL	0	-0.013	0.000	28.170	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	135	HIS	0	-0.001	0.007	22.857	0.014	0.014	0.000	0.000	0.000	0.000
135	C	136	ILE	0	-0.032	-0.024	21.518	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.838	-0.912	19.846	-0.203	-0.203	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.010	-0.012	15.028	0.002	0.002	0.000	0.000	0.000	0.000
138	C	139	PHE	0	0.013	0.004	12.327	-0.012	-0.012	0.000	0.000	0.000	0.000
139	C	140	LYS	1	0.943	0.986	16.932	0.172	0.172	0.000	0.000	0.000	0.000
140	C	141	SER	0	0.080	0.041	19.895	0.022	0.022	0.000	0.000	0.000	0.000
141	C	142	VAL	0	0.042	0.013	20.743	0.013	0.013	0.000	0.000	0.000	0.000
142	C	143	GLU	-1	-0.880	-0.966	22.914	-0.130	-0.130	0.000	0.000	0.000	0.000
143	C	144	ALA	0	-0.033	-0.002	23.363	0.008	0.008	0.000	0.000	0.000	0.000
144	C	145	GLN	0	-0.024	-0.024	21.459	0.015	0.015	0.000	0.000	0.000	0.000
145	C	146	VAL	0	-0.023	-0.007	26.437	0.012	0.012	0.000	0.000	0.000	0.000
146	C	147	LYS	1	0.973	0.971	28.572	0.105	0.105	0.000	0.000	0.000	0.000
147	C	148	ASP	-1	-0.856	-0.926	29.851	-0.088	-0.088	0.000	0.000	0.000	0.000
148	C	149	ILE	0	0.044	0.027	26.146	0.007	0.007	0.000	0.000	0.000	0.000
149	C	150	VAL	0	0.061	0.028	30.764	0.008	0.008	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.726	0.873	33.694	0.088	0.088	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.025	0.017	32.957	0.000	0.000	0.000	0.000	0.000	0.000
152	C	153	LEU	0	-0.001	0.004	32.214	0.004	0.004	0.000	0.000	0.000	0.000
153	C	154	LYS	1	0.849	0.938	36.105	0.048	0.048	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.006	-0.012	38.608	0.003	0.003	0.000	0.000	0.000	0.000
155	C	156	ILE	0	-0.001	0.014	36.796	0.002	0.002	0.000	0.000	0.000	0.000
156	C	157	LEU	0	-0.028	-0.003	36.013	0.004	0.004	0.000	0.000	0.000	0.000
157	C	158	PRO	0	-0.016	0.009	39.354	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	159	LEU	0	0.022	-0.004	34.557	0.002	0.002	0.000	0.000	0.000	0.000
159	C	160	LYS	1	0.827	0.912	39.021	0.030	0.030	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.029	0.010	32.165	0.002	0.002	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.861	-0.938	37.646	-0.027	-0.027	0.000	0.000	0.000	0.000
162	C	163	GLU	-1	-0.749	-0.813	36.716	-0.052	-0.052	0.000	0.000	0.000	0.000
163	C	164	MET	0	-0.056	-0.025	39.358	0.002	0.002	0.000	0.000	0.000	0.000
164	C	165	GLU	-1	-0.806	-0.878	41.103	-0.038	-0.038	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.017	-0.021	42.157	0.002	0.002	0.000	0.000	0.000	0.000
166	C	167	ALA	0	-0.002	0.010	44.581	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.026	-0.004	43.359	0.002	0.002	0.000	0.000	0.000	0.000
168	C	169	LYS	1	0.919	0.966	46.851	0.002	0.002	0.000	0.000	0.000	0.000
169	C	170	ILE	0	-0.033	-0.024	44.780	0.002	0.002	0.000	0.000	0.000	0.000
170	C	171	PRO	0	0.039	0.020	48.326	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	172	PRO	0	0.020	-0.004	49.677	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	GLU	-1	-0.871	-0.944	49.915	0.011	0.011	0.000	0.000	0.000	0.000
173	C	174	HIS	0	-0.004	-0.004	46.444	0.003	0.003	0.000	0.000	0.000	0.000
174	C	175	THR	0	-0.051	-0.015	45.196	0.001	0.001	0.000	0.000	0.000	0.000
175	C	176	GLY	0	0.018	0.014	43.589	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	ARG	1	0.828	0.888	40.138	-0.029	-0.029	0.000	0.000	0.000	0.000
177	C	178	ALA	0	0.011	0.005	40.769	0.001	0.001	0.000	0.000	0.000	0.000
178	C	179	ILE	0	0.027	0.018	40.077	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	180	SER	0	0.000	0.008	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	181	ALA	0	0.036	0.010	35.685	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	182	LEU	0	0.016	0.003	35.589	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	183	TYR	0	-0.057	-0.064	34.419	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	184	ASN	0	-0.068	-0.026	30.279	-0.004	-0.004	0.000	0.000	0.000	0.000
184	C	185	PHE	0	-0.076	-0.029	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	186	GLY	0	0.037	0.034	32.465	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	187	GLY	0	0.032	-0.007	33.325	0.002	0.002	0.000	0.000	0.000	0.000
187	C	188	VAL	0	-0.019	-0.006	36.025	0.000	0.000	0.000	0.000	0.000	0.000
188	C	189	THR	0	-0.010	-0.007	38.005	-0.005	-0.005	0.000	0.000	0.000	0.000
189	C	190	ARG	1	0.864	0.908	40.659	0.036	0.036	0.000	0.000	0.000	0.000
190	C	191	GLU	-1	-0.822	-0.872	39.528	-0.026	-0.026	0.000	0.000	0.000	0.000
191	C	192	GLU	-1	-0.899	-0.948	43.920	-0.019	-0.019	0.000	0.000	0.000	0.000
192	C	193	TRP	0	-0.001	-0.010	44.088	0.002	0.002	0.000	0.000	0.000	0.000
193	C	194	GLN	0	-0.072	-0.040	48.609	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	195	ARG	1	0.955	0.964	52.288	0.007	0.007	0.000	0.000	0.000	0.000
195	C	196	ASP	-1	-0.836	-0.899	54.534	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	197	GLY	0	0.050	0.042	51.774	0.002	0.002	0.000	0.000	0.000	0.000
197	C	198	SER	0	-0.083	-0.056	50.489	0.001	0.001	0.000	0.000	0.000	0.000
198	C	199	TRP	0	0.059	0.002	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	200	ILE	0	-0.020	0.003	47.409	0.002	0.002	0.000	0.000	0.000	0.000
200	C	201	CYS	0	0.005	0.023	41.985	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	202	VAL	0	-0.051	-0.022	43.455	0.001	0.001	0.000	0.000	0.000	0.000
202	C	203	MET	0	-0.002	0.028	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	204	ARG	1	0.767	0.836	37.968	0.049	0.049	0.000	0.000	0.000	0.000
204	C	205	ILE	0	0.002	0.007	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	206	PRO	0	0.081	0.047	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	207	SER	0	0.000	-0.045	36.358	0.004	0.004	0.000	0.000	0.000	0.000
207	C	208	GLY	0	-0.008	0.009	36.587	0.004	0.004	0.000	0.000	0.000	0.000
208	C	209	MET	0	0.000	0.009	32.973	0.003	0.003	0.000	0.000	0.000	0.000
209	C	210	TYR	0	-0.020	-0.021	36.732	0.003	0.003	0.000	0.000	0.000	0.000
210	C	211	GLY	0	-0.004	-0.013	40.207	0.002	0.002	0.000	0.000	0.000	0.000
211	C	212	ASP	-1	-0.825	-0.908	35.641	0.011	0.011	0.000	0.000	0.000	0.000
212	C	213	LEU	0	-0.045	-0.019	38.123	0.002	0.002	0.000	0.000	0.000	0.000
213	C	214	MET	0	-0.042	-0.034	39.641	0.001	0.001	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.873	-0.923	40.067	0.019	0.019	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.062	-0.023	36.525	0.003	0.003	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.016	-0.024	40.018	0.002	0.002	0.000	0.000	0.000	0.000
217	C	218	GLY	0	0.016	0.016	43.227	0.001	0.001	0.000	0.000	0.000	0.000
218	C	219	LYN	0	0.048	0.047	38.054	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	VAL	0	-0.086	-0.061	39.818	0.002	0.002	0.000	0.000	0.000	0.000
220	C	221	ALA	0	0.011	0.000	42.994	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	LYS	1	0.951	0.980	46.368	-0.027	-0.027	0.000	0.000	0.000	0.000
222	C	223	GLY	0	-0.009	0.001	48.001	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	GLU	-1	-0.920	-0.951	49.850	0.010	0.010	0.000	0.000	0.000	0.000
224	C	225	ALA	0	-0.080	-0.029	46.998	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	226	LEU	0	-0.015	0.009	49.042	0.000	0.000	0.000	0.000	0.000	0.000
226	C	227	THR	0	0.001	-0.017	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	228	LYS	1	0.950	0.970	48.603	0.010	0.010	0.000	0.000	0.000	0.000
228	C	229	VAL	0	0.000	0.009	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	230	LEU	0	-0.049	-0.020	46.996	0.000	0.000	0.000	0.000	0.000	0.000
230	C	231	ARG	1	0.895	0.938	45.426	0.029	0.029	0.000	0.000	0.000	0.000
231	C	232	ARG	1	0.939	0.986	44.369	0.018	0.018	0.000	0.000	0.000	0.000
232	C	233	ILE	0	-0.006	-0.015	41.394	0.000	0.000	0.000	0.000	0.000	0.000
233	C	234	GLY	0	0.025	0.022	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:VAL)