FMO DATABASE

FMODB ID: GY5N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2580647.963722
FMO2-HF: Nuclear repulsion	2488747.481525
FMO2-HF: Total energy	-91900.482196
FMO2-MP2: Total energy	-92171.008993

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.
-17.277	-8.609	9.272	-4.069	-13.871	-0.031

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 : 0.004 / 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	0.057	0.005	2.916	-1.987	0.413	0.323	-1.270	-1.452	-0.002
4	C	5	ASP	-1	-0.852	-0.884	4.881	1.146	1.276	-0.001	-0.005	-0.123	0.000
5	C	6	LYS	1	0.809	0.889	3.241	-2.859	-2.300	0.035	-0.108	-0.486	0.000
6	C	7	ALA	0	-0.008	0.020	2.453	-0.932	0.238	1.280	-0.795	-1.657	-0.001
7	C	8	VAL	0	-0.039	-0.016	3.325	0.469	-0.091	0.095	0.706	-0.241	0.000
8	C	9	ILE	0	0.010	0.008	6.349	-0.246	-0.246	0.000	0.000	0.000	0.000
9	C	10	ALA	0	-0.016	0.007	9.205	0.067	0.067	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.781	0.852	10.705	0.250	0.250	0.000	0.000	0.000	0.000
11	C	12	LEU	0	0.007	-0.002	14.278	0.027	0.027	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.808	0.915	17.561	0.177	0.177	0.000	0.000	0.000	0.000
13	C	14	LYS	1	0.896	0.944	20.592	0.268	0.268	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.016	0.005	22.763	0.001	0.001	0.000	0.000	0.000	0.000
15	C	16	GLY	0	-0.009	-0.001	26.083	0.007	0.007	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.857	-0.908	22.622	-0.178	-0.178	0.000	0.000	0.000	0.000
17	C	18	GLU	-1	-0.783	-0.864	19.103	-0.228	-0.228	0.000	0.000	0.000	0.000
18	C	19	PHE	0	0.035	0.004	16.276	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	20	GLU	-1	-0.744	-0.860	12.633	-0.316	-0.316	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.040	0.024	8.519	0.000	0.000	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.001	0.004	5.591	0.125	0.125	0.000	0.000	0.000	0.000
22	C	23	VAL	0	0.028	0.011	3.407	-0.780	-0.425	0.017	-0.092	-0.280	0.000
23	C	24	ASP	-1	-0.750	-0.878	2.183	-3.333	-0.804	3.958	-2.469	-4.019	-0.007
24	C	25	PRO	0	-0.023	-0.014	2.953	1.432	0.286	0.126	1.494	-0.474	0.000
25	C	26	TYR	0	-0.100	-0.078	6.056	0.099	0.099	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.028	0.014	4.606	0.050	0.162	-0.001	-0.005	-0.106	0.000
27	C	28	ALA	0	0.043	0.019	6.821	0.137	0.137	0.000	0.000	0.000	0.000
28	C	29	ARG	1	0.787	0.876	8.420	0.432	0.432	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.794	-0.885	10.498	-0.329	-0.329	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.043	0.024	10.499	0.076	0.076	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.766	0.873	12.394	0.471	0.471	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.894	-0.931	14.698	-0.202	-0.202	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.031	-0.006	15.962	0.045	0.045	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.716	0.855	13.850	0.348	0.348	0.000	0.000	0.000	0.000
35	C	36	GLU	-1	-0.790	-0.874	14.676	-0.584	-0.584	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.051	-0.028	8.523	0.017	0.017	0.000	0.000	0.000	0.000
37	C	38	ASN	0	-0.025	-0.025	8.377	0.050	0.050	0.000	0.000	0.000	0.000
38	C	39	PHE	0	0.009	-0.022	7.423	-0.395	-0.395	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.909	-0.945	6.802	-1.229	-1.229	0.000	0.000	0.000	0.000
40	C	41	ASP	-1	-0.879	-0.925	4.161	-1.891	-1.734	0.000	-0.035	-0.121	0.000
41	C	42	LEU	0	-0.083	-0.033	2.582	-5.235	-3.570	1.017	-1.056	-1.626	-0.013
42	C	43	LEU	0	-0.005	-0.007	3.239	-1.386	-0.099	0.148	-0.654	-0.782	-0.005
43	C	44	ALA	0	-0.006	0.002	2.276	-2.382	-1.176	2.099	-1.084	-2.220	-0.003
44	C	45	ALA	0	-0.030	-0.027	2.873	2.098	0.902	0.176	1.304	-0.284	0.000
45	C	46	GLU	-1	-0.935	-0.947	6.636	-0.854	-0.854	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.848	-0.924	9.199	-0.345	-0.345	0.000	0.000	0.000	0.000
47	C	48	VAL	0	-0.007	-0.006	10.362	-0.094	-0.094	0.000	0.000	0.000	0.000
48	C	49	PHE	0	-0.028	-0.007	9.512	0.093	0.093	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.804	0.889	14.560	0.232	0.232	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.791	-0.896	15.974	-0.204	-0.204	0.000	0.000	0.000	0.000
51	C	52	ALA	0	0.012	0.009	10.648	0.011	0.011	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.755	0.871	12.464	0.268	0.268	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.792	0.868	13.922	0.206	0.206	0.000	0.000	0.000	0.000
54	C	55	GLY	0	0.017	0.023	13.804	0.015	0.015	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.901	-0.940	14.862	-0.197	-0.197	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.865	0.911	13.753	0.351	0.351	0.000	0.000	0.000	0.000
57	C	58	ALA	0	-0.009	0.000	16.257	0.045	0.045	0.000	0.000	0.000	0.000
58	C	59	SER	0	0.004	0.001	18.299	-0.013	-0.013	0.000	0.000	0.000	0.000
59	C	60	VAL	0	0.071	0.017	19.843	-0.011	-0.011	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.847	-0.914	21.235	-0.203	-0.203	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.822	-0.893	21.350	-0.208	-0.208	0.000	0.000	0.000	0.000
62	C	63	LEU	0	0.003	0.002	16.801	0.003	0.003	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.823	0.890	20.894	0.239	0.239	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.825	0.918	23.856	0.205	0.205	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.060	-0.023	21.688	0.014	0.014	0.000	0.000	0.000	0.000
66	C	67	PHE	0	-0.040	-0.055	17.860	0.001	0.001	0.000	0.000	0.000	0.000
67	C	68	GLY	0	-0.013	0.015	22.111	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	69	THR	0	-0.044	-0.044	19.538	0.010	0.010	0.000	0.000	0.000	0.000
69	C	70	ASP	-1	-0.836	-0.928	19.426	-0.288	-0.288	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.824	-0.886	15.787	-0.581	-0.581	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.036	0.005	10.942	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	73	PHE	0	0.026	0.011	9.305	-0.105	-0.105	0.000	0.000	0.000	0.000
73	C	74	GLU	-1	-0.897	-0.927	12.703	-0.370	-0.370	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.036	-0.019	14.430	0.013	0.013	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.012	0.007	9.523	0.019	0.019	0.000	0.000	0.000	0.000
76	C	77	ARG	1	0.814	0.880	11.648	0.605	0.605	0.000	0.000	0.000	0.000
77	C	78	LYS	1	0.812	0.888	13.180	0.383	0.383	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.031	-0.015	12.483	0.050	0.050	0.000	0.000	0.000	0.000
79	C	80	ILE	0	0.017	0.016	8.340	0.042	0.042	0.000	0.000	0.000	0.000
80	C	81	LEU	0	-0.024	0.008	12.337	0.068	0.068	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.848	-0.918	15.681	-0.282	-0.282	0.000	0.000	0.000	0.000
82	C	83	GLY	0	-0.001	0.022	16.062	0.040	0.040	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.938	-0.957	14.595	-0.228	-0.228	0.000	0.000	0.000	0.000
84	C	85	VAL	0	0.063	0.004	8.963	-0.053	-0.053	0.000	0.000	0.000	0.000
85	C	86	GLN	0	-0.108	-0.049	10.845	0.069	0.069	0.000	0.000	0.000	0.000
86	C	87	ILE	0	-0.022	-0.011	8.879	0.043	0.043	0.000	0.000	0.000	0.000
87	C	88	THR	0	0.018	-0.010	10.276	0.012	0.012	0.000	0.000	0.000	0.000
88	C	89	ALA	0	0.006	-0.014	12.502	-0.014	-0.014	0.000	0.000	0.000	0.000
89	C	90	GLU	-1	-0.792	-0.856	13.407	0.141	0.141	0.000	0.000	0.000	0.000
90	C	91	GLN	0	0.128	0.073	7.056	-0.112	-0.112	0.000	0.000	0.000	0.000
91	C	92	ARG	1	0.941	0.976	12.355	0.092	0.092	0.000	0.000	0.000	0.000
92	C	93	ARG	1	0.832	0.884	14.905	-0.121	-0.121	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.854	-0.913	11.555	0.213	0.213	0.000	0.000	0.000	0.000
94	C	95	MET	0	0.009	0.003	10.941	-0.025	-0.025	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.017	-0.008	15.246	-0.016	-0.016	0.000	0.000	0.000	0.000
96	C	97	GLU	-1	-0.830	-0.895	18.774	0.024	0.024	0.000	0.000	0.000	0.000
97	C	98	ALA	0	0.022	0.008	16.975	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.778	0.894	17.968	0.147	0.147	0.000	0.000	0.000	0.000
99	C	100	ARG	1	0.909	0.946	20.111	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.874	0.920	22.542	-0.031	-0.031	0.000	0.000	0.000	0.000
101	C	102	GLN	0	0.018	0.014	18.008	-0.009	-0.009	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.010	0.002	23.049	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.009	0.006	25.798	0.001	0.001	0.000	0.000	0.000	0.000
104	C	105	ASN	0	-0.036	-0.022	25.539	0.005	0.005	0.000	0.000	0.000	0.000
105	C	106	PHE	0	-0.001	0.017	26.137	0.003	0.003	0.000	0.000	0.000	0.000
106	C	107	ILE	0	0.004	-0.011	28.325	0.001	0.001	0.000	0.000	0.000	0.000
107	C	108	SER	0	-0.070	-0.023	31.167	0.003	0.003	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.949	0.973	26.550	0.012	0.012	0.000	0.000	0.000	0.000
109	C	110	ASN	0	-0.023	-0.022	29.612	0.003	0.003	0.000	0.000	0.000	0.000
110	C	111	THR	0	-0.099	-0.078	33.579	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	112	ILE	0	0.006	0.002	36.356	0.004	0.004	0.000	0.000	0.000	0.000
112	C	113	ASP	-1	-0.780	-0.907	39.721	-0.013	-0.013	0.000	0.000	0.000	0.000
113	C	114	PRO	0	-0.080	-0.038	42.452	0.001	0.001	0.000	0.000	0.000	0.000
114	C	115	ARG	1	0.843	0.907	45.729	0.009	0.009	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.015	-0.016	45.878	0.001	0.001	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.027	0.010	45.341	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.087	0.033	42.232	0.002	0.002	0.000	0.000	0.000	0.000
118	C	119	PRO	0	0.020	0.039	36.955	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	120	HIS	0	0.014	0.004	36.594	0.005	0.005	0.000	0.000	0.000	0.000
120	C	121	PRO	0	0.051	0.035	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	PRO	0	0.072	0.013	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	123	SER	0	0.021	0.011	32.335	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.765	0.878	34.020	0.007	0.007	0.000	0.000	0.000	0.000
124	C	125	ILE	0	0.008	0.000	30.950	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	126	GLU	-1	-0.831	-0.933	27.737	0.009	0.009	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.943	0.968	31.068	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	128	ALA	0	-0.011	0.000	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.015	-0.019	27.881	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	130	GLU	-1	-0.903	-0.941	30.762	0.004	0.004	0.000	0.000	0.000	0.000
130	C	131	GLU	-1	-0.814	-0.883	32.481	-0.008	-0.008	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.032	-0.017	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	133	LYS	1	0.880	0.941	31.797	0.023	0.023	0.000	0.000	0.000	0.000
133	C	134	VAL	0	-0.033	-0.009	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	135	HIS	0	0.023	0.015	22.824	0.012	0.012	0.000	0.000	0.000	0.000
135	C	136	ILE	0	-0.024	-0.024	21.782	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.860	-0.921	19.455	-0.178	-0.178	0.000	0.000	0.000	0.000
137	C	138	ILE	0	0.006	-0.002	14.594	0.001	0.001	0.000	0.000	0.000	0.000
138	C	139	PHE	0	0.002	-0.001	12.257	-0.014	-0.014	0.000	0.000	0.000	0.000
139	C	140	LYS	1	0.914	0.967	16.785	0.159	0.159	0.000	0.000	0.000	0.000
140	C	141	SER	0	0.058	0.001	19.662	0.014	0.014	0.000	0.000	0.000	0.000
141	C	142	VAL	0	0.027	0.018	20.672	0.013	0.013	0.000	0.000	0.000	0.000
142	C	143	GLU	-1	-0.815	-0.902	23.125	-0.119	-0.119	0.000	0.000	0.000	0.000
143	C	144	ALA	0	-0.030	-0.001	23.002	0.006	0.006	0.000	0.000	0.000	0.000
144	C	145	GLN	0	-0.028	-0.029	21.443	0.011	0.011	0.000	0.000	0.000	0.000
145	C	146	VAL	0	-0.009	-0.003	26.543	0.010	0.010	0.000	0.000	0.000	0.000
146	C	147	LYS	1	0.967	0.974	28.661	0.095	0.095	0.000	0.000	0.000	0.000
147	C	148	ASP	-1	-0.804	-0.884	30.104	-0.074	-0.074	0.000	0.000	0.000	0.000
148	C	149	ILE	0	0.041	0.030	26.349	0.007	0.007	0.000	0.000	0.000	0.000
149	C	150	VAL	0	0.005	-0.004	30.951	0.007	0.007	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.778	0.878	34.028	0.076	0.076	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.006	0.016	32.931	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	LEU	0	0.021	-0.002	32.191	0.004	0.004	0.000	0.000	0.000	0.000
153	C	154	LYS	1	0.796	0.919	35.910	0.042	0.042	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.010	-0.007	38.627	0.002	0.002	0.000	0.000	0.000	0.000
155	C	156	ILE	0	-0.012	0.005	36.661	0.002	0.002	0.000	0.000	0.000	0.000
156	C	157	LEU	0	-0.022	-0.012	36.029	0.004	0.004	0.000	0.000	0.000	0.000
157	C	158	PRO	0	-0.014	0.010	39.834	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	159	LEU	0	0.018	0.007	34.701	0.002	0.002	0.000	0.000	0.000	0.000
159	C	160	LYS	1	0.860	0.926	39.293	0.025	0.025	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.044	0.017	32.376	0.001	0.001	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.832	-0.905	37.527	-0.023	-0.023	0.000	0.000	0.000	0.000
162	C	163	GLU	-1	-0.781	-0.831	37.025	-0.046	-0.046	0.000	0.000	0.000	0.000
163	C	164	MET	0	-0.039	-0.018	39.571	0.002	0.002	0.000	0.000	0.000	0.000
164	C	165	GLU	-1	-0.767	-0.845	41.261	-0.034	-0.034	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.012	-0.020	42.578	0.002	0.002	0.000	0.000	0.000	0.000
166	C	167	ALA	0	0.013	0.021	44.739	0.000	0.000	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.008	-0.010	43.660	0.002	0.002	0.000	0.000	0.000	0.000
168	C	169	LYS	1	0.856	0.918	47.121	0.002	0.002	0.000	0.000	0.000	0.000
169	C	170	ILE	0	0.002	0.008	44.583	0.002	0.002	0.000	0.000	0.000	0.000
170	C	171	PRO	0	0.033	0.011	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	172	PRO	0	0.043	0.013	49.407	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	GLU	-1	-0.855	-0.924	49.151	0.009	0.009	0.000	0.000	0.000	0.000
173	C	174	HIS	0	-0.035	-0.018	46.244	0.003	0.003	0.000	0.000	0.000	0.000
174	C	175	THR	0	-0.040	-0.019	44.665	0.001	0.001	0.000	0.000	0.000	0.000
175	C	176	GLY	0	0.017	0.010	42.598	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	ARG	1	0.799	0.881	40.052	-0.024	-0.024	0.000	0.000	0.000	0.000
177	C	178	ALA	0	0.031	0.014	40.186	0.001	0.001	0.000	0.000	0.000	0.000
178	C	179	ILE	0	0.016	0.012	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	180	SER	0	-0.013	-0.006	36.419	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	181	ALA	0	0.029	0.013	35.377	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	182	LEU	0	-0.001	-0.012	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	183	TYR	0	-0.058	-0.066	34.004	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	184	ASN	0	-0.076	-0.033	29.666	0.000	0.000	0.000	0.000	0.000	0.000
184	C	185	PHE	0	-0.047	-0.017	31.251	0.000	0.000	0.000	0.000	0.000	0.000
185	C	186	GLY	0	0.031	0.033	32.643	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	187	GLY	0	0.019	-0.013	33.491	0.003	0.003	0.000	0.000	0.000	0.000
187	C	188	VAL	0	-0.003	0.000	36.054	0.000	0.000	0.000	0.000	0.000	0.000
188	C	189	THR	0	0.008	0.007	37.839	-0.005	-0.005	0.000	0.000	0.000	0.000
189	C	190	ARG	1	0.798	0.860	40.582	0.033	0.033	0.000	0.000	0.000	0.000
190	C	191	GLU	-1	-0.831	-0.886	39.449	-0.023	-0.023	0.000	0.000	0.000	0.000
191	C	192	GLU	-1	-0.891	-0.936	43.882	-0.016	-0.016	0.000	0.000	0.000	0.000
192	C	193	TRP	0	0.013	-0.007	43.632	0.002	0.002	0.000	0.000	0.000	0.000
193	C	194	GLN	0	-0.067	-0.038	48.379	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	195	ARG	1	0.948	0.965	52.114	0.007	0.007	0.000	0.000	0.000	0.000
195	C	196	ASP	-1	-0.783	-0.854	54.041	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	197	GLY	0	0.029	0.019	51.765	0.001	0.001	0.000	0.000	0.000	0.000
197	C	198	SER	0	-0.099	-0.071	50.290	0.001	0.001	0.000	0.000	0.000	0.000
198	C	199	TRP	0	0.057	0.006	41.264	0.000	0.000	0.000	0.000	0.000	0.000
199	C	200	ILE	0	-0.018	-0.002	47.506	0.001	0.001	0.000	0.000	0.000	0.000
200	C	201	CYS	0	-0.008	0.015	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	202	VAL	0	-0.033	-0.024	43.668	0.001	0.001	0.000	0.000	0.000	0.000
202	C	203	MET	0	0.010	0.048	37.780	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	204	ARG	1	0.764	0.832	38.194	0.043	0.043	0.000	0.000	0.000	0.000
204	C	205	ILE	0	0.019	0.017	36.517	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	206	PRO	0	0.060	0.024	33.378	0.000	0.000	0.000	0.000	0.000	0.000
206	C	207	SER	0	-0.054	-0.081	36.597	0.003	0.003	0.000	0.000	0.000	0.000
207	C	208	GLY	0	0.000	0.010	36.633	0.003	0.003	0.000	0.000	0.000	0.000
208	C	209	MET	0	0.018	0.014	33.188	0.003	0.003	0.000	0.000	0.000	0.000
209	C	210	TYR	0	-0.004	-0.014	36.775	0.002	0.002	0.000	0.000	0.000	0.000
210	C	211	GLY	0	0.001	0.003	39.948	0.001	0.001	0.000	0.000	0.000	0.000
211	C	212	ASP	-1	-0.830	-0.925	35.187	0.007	0.007	0.000	0.000	0.000	0.000
212	C	213	LEU	0	-0.021	-0.003	38.037	0.002	0.002	0.000	0.000	0.000	0.000
213	C	214	MET	0	-0.034	-0.017	39.697	0.000	0.000	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.866	-0.927	40.359	0.015	0.015	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.057	-0.016	36.580	0.003	0.003	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.009	-0.020	40.214	0.001	0.001	0.000	0.000	0.000	0.000
217	C	218	GLY	0	0.013	0.010	43.394	0.001	0.001	0.000	0.000	0.000	0.000
218	C	219	LYN	0	0.027	0.039	37.856	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	VAL	0	-0.076	-0.044	39.853	0.002	0.002	0.000	0.000	0.000	0.000
220	C	221	ALA	0	0.009	-0.013	42.769	0.001	0.001	0.000	0.000	0.000	0.000
221	C	222	LYS	1	0.922	0.968	46.228	-0.020	-0.020	0.000	0.000	0.000	0.000
222	C	223	GLY	0	0.025	0.020	47.891	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	GLU	-1	-0.918	-0.948	49.685	0.008	0.008	0.000	0.000	0.000	0.000
224	C	225	ALA	0	-0.087	-0.039	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	226	LEU	0	0.006	0.018	49.028	0.000	0.000	0.000	0.000	0.000	0.000
226	C	227	THR	0	0.003	-0.010	46.507	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	228	LYS	1	0.918	0.953	48.764	0.009	0.009	0.000	0.000	0.000	0.000
228	C	229	VAL	0	0.015	0.015	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	230	LEU	0	-0.040	-0.021	47.343	0.000	0.000	0.000	0.000	0.000	0.000
230	C	231	ARG	1	0.865	0.919	45.458	0.025	0.025	0.000	0.000	0.000	0.000
231	C	232	ARG	1	0.928	0.974	44.363	0.018	0.018	0.000	0.000	0.000	0.000
232	C	233	ILE	0	0.014	0.009	41.228	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	234	GLY	0	0.020	0.021	38.765	0.000	0.000	0.000	0.000	0.000	0.000

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