FMO DATABASE

FMODB ID: J2QN9

Calculation Name: 2OPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q53901

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:

Apendix: None

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2083431.024527
FMO2-HF: Nuclear repulsion	2003669.525825
FMO2-HF: Total energy	-79761.498702
FMO2-MP2: Total energy	-79992.783577

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(A:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-0.676	0.815	0.025	-0.686	-0.829	-0.001

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.027

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	A	29	ALA	0	0.047	0.039	3.668	-0.611	0.880	0.025	-0.686	-0.829	-0.001
4	A	30	PRO	0	-0.010	-0.018	6.534	0.365	0.365	0.000	0.000	0.000	0.000
5	A	31	LEU	0	0.001	0.006	9.957	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.027	0.018	11.360	0.028	0.028	0.000	0.000	0.000	0.000
7	A	33	GLN	0	0.063	0.009	14.153	0.003	0.003	0.000	0.000	0.000	0.000
8	A	34	ASP	-1	-0.855	-0.929	15.831	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	35	ARG	1	0.941	0.989	9.632	0.587	0.587	0.000	0.000	0.000	0.000
10	A	36	ILE	0	-0.011	-0.017	13.029	0.027	0.027	0.000	0.000	0.000	0.000
11	A	37	VAL	0	0.053	0.029	14.477	0.027	0.027	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.019	0.027	14.569	0.014	0.014	0.000	0.000	0.000	0.000
13	A	39	THR	0	-0.075	-0.051	12.285	0.006	0.006	0.000	0.000	0.000	0.000
14	A	40	ALA	0	-0.014	-0.017	14.562	0.028	0.028	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.021	0.017	17.844	0.018	0.018	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.041	0.030	17.105	0.008	0.008	0.000	0.000	0.000	0.000
17	A	43	ILE	0	-0.053	-0.030	15.784	0.017	0.017	0.000	0.000	0.000	0.000
18	A	44	LEU	0	0.026	0.014	19.066	0.011	0.011	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.823	-0.891	21.282	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	46	ALA	0	-0.060	-0.023	20.391	0.006	0.006	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.891	-0.934	19.774	0.007	0.007	0.000	0.000	0.000	0.000
22	A	48	GLY	0	-0.057	-0.018	23.719	0.008	0.008	0.000	0.000	0.000	0.000
23	A	49	LEU	0	0.010	-0.040	24.614	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	ASP	-1	-0.966	-0.992	25.924	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	51	ALA	0	-0.028	-0.001	22.435	0.007	0.007	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.015	0.031	19.650	0.007	0.007	0.000	0.000	0.000	0.000
27	A	53	SER	0	0.024	0.028	21.295	0.003	0.003	0.000	0.000	0.000	0.000
28	A	54	MET	0	0.094	0.032	19.780	0.000	0.000	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.923	0.960	18.167	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.743	0.860	16.237	0.006	0.006	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.075	0.044	14.794	0.010	0.010	0.000	0.000	0.000	0.000
32	A	58	ALA	0	0.008	-0.007	13.866	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	59	GLN	0	-0.041	-0.024	12.486	0.020	0.020	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.912	-0.962	11.595	0.058	0.058	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.024	-0.010	9.429	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.841	0.942	6.849	-0.243	-0.243	0.000	0.000	0.000	0.000
37	A	63	THR	0	0.030	0.024	8.890	0.111	0.111	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.015	-0.007	11.148	0.010	0.010	0.000	0.000	0.000	0.000
39	A	65	HIS	0	0.047	-0.014	14.603	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.007	0.013	17.706	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	67	SER	0	0.037	0.014	13.188	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	68	LEU	0	0.032	0.023	15.351	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	69	TYR	0	0.014	0.001	16.638	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	70	ALA	0	-0.039	-0.027	18.677	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	71	HIS	0	-0.084	-0.039	15.423	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	72	VAL	0	-0.023	-0.024	18.271	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	73	GLY	0	0.048	0.061	20.878	0.001	0.001	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.048	-0.045	22.503	0.003	0.003	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.870	0.889	23.876	0.009	0.009	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.891	-0.947	24.923	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.834	-0.898	25.266	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.029	-0.017	19.356	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.004	-0.019	23.125	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	80	ASP	-1	-0.804	-0.867	25.432	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.057	-0.037	21.258	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	82	VAL	0	-0.047	-0.023	21.081	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	83	PHE	0	0.031	0.005	23.384	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.742	-0.880	25.895	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	85	ILE	0	-0.034	-0.015	19.761	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.015	0.000	23.985	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	87	LEU	0	0.003	-0.003	25.647	0.004	0.004	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.041	-0.004	24.336	0.000	0.000	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.896	-0.929	25.298	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	90	VAL	0	-0.057	-0.010	28.718	0.006	0.006	0.000	0.000	0.000	0.000
65	A	91	GLU	-1	-0.963	-0.986	30.947	-0.109	-0.109	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.045	-0.014	34.212	0.006	0.006	0.000	0.000	0.000	0.000
67	A	93	PRO	0	0.002	0.005	37.351	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	94	GLU	-1	-0.879	-0.953	39.394	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.010	-0.011	41.164	0.001	0.001	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.863	-0.923	43.711	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	97	PRO	0	-0.023	-0.025	46.958	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	GLY	0	-0.020	-0.010	50.751	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.865	0.936	43.520	0.054	0.054	0.000	0.000	0.000	0.000
74	A	100	TRP	0	0.015	0.006	47.869	0.000	0.000	0.000	0.000	0.000	0.000
75	A	101	ALA	0	0.054	0.016	47.473	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	102	GLU	-1	-0.914	-0.983	46.721	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	103	GLN	0	0.045	0.037	43.037	0.000	0.000	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.045	0.034	42.673	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	105	LYS	1	0.915	0.958	42.833	0.037	0.037	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.935	-0.973	38.949	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	107	MET	0	0.045	0.018	38.395	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	108	CYS	0	-0.054	-0.010	37.946	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	109	ARG	1	0.833	0.896	38.551	0.047	0.047	0.000	0.000	0.000	0.000
84	A	110	SER	0	-0.025	-0.003	34.277	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.071	0.045	33.551	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.800	0.889	33.967	0.044	0.044	0.000	0.000	0.000	0.000
87	A	113	ARG	1	0.924	0.958	31.775	0.072	0.072	0.000	0.000	0.000	0.000
88	A	114	MET	0	0.021	0.040	28.703	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	115	PHE	0	0.024	-0.011	29.524	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.077	-0.030	30.908	0.002	0.002	0.000	0.000	0.000	0.000
91	A	117	ALA	0	-0.046	-0.001	27.259	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	HIS	1	0.742	0.836	23.419	0.100	0.100	0.000	0.000	0.000	0.000
93	A	119	ARG	1	1.019	1.013	26.122	0.035	0.035	0.000	0.000	0.000	0.000
94	A	120	ASP	-1	-0.830	-0.915	27.109	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.012	0.015	26.671	0.003	0.003	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.041	0.012	29.352	0.000	0.000	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.867	0.936	31.361	0.023	0.023	0.000	0.000	0.000	0.000
98	A	124	ILE	0	-0.048	-0.007	26.477	0.002	0.002	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.027	0.001	30.787	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.062	-0.004	32.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.911	-0.955	34.023	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	128	ARG	1	0.803	0.885	29.311	0.041	0.041	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.029	0.012	34.496	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	PRO	0	0.000	0.010	32.468	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	131	LEU	0	-0.035	-0.034	33.095	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	132	GLY	0	0.024	0.032	29.050	0.001	0.001	0.000	0.000	0.000	0.000
107	A	133	PRO	0	-0.041	-0.026	26.145	0.003	0.003	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.001	-0.023	25.246	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	GLY	0	0.005	0.002	29.391	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	MET	0	-0.038	-0.029	32.108	0.004	0.004	0.000	0.000	0.000	0.000
111	A	137	VAL	0	-0.005	0.013	31.542	0.004	0.004	0.000	0.000	0.000	0.000
112	A	138	GLY	0	0.041	0.021	33.517	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	MET	0	0.003	0.006	35.013	0.006	0.006	0.000	0.000	0.000	0.000
114	A	140	GLU	-1	-0.926	-0.962	37.521	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	141	ARG	1	0.827	0.920	35.384	0.080	0.080	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.002	-0.013	38.329	0.003	0.003	0.000	0.000	0.000	0.000
117	A	143	MET	0	-0.036	-0.016	40.804	0.004	0.004	0.000	0.000	0.000	0.000
118	A	144	ASN	0	-0.011	0.001	42.451	0.005	0.005	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.019	0.008	42.328	0.003	0.003	0.000	0.000	0.000	0.000
120	A	146	LEU	0	-0.014	0.017	44.185	0.003	0.003	0.000	0.000	0.000	0.000
121	A	147	ARG	1	0.986	0.986	46.973	0.042	0.042	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.098	-0.052	47.412	0.002	0.002	0.000	0.000	0.000	0.000
123	A	149	GLY	0	-0.009	-0.013	49.377	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.051	-0.023	51.396	0.002	0.002	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.043	-0.014	49.488	0.002	0.002	0.000	0.000	0.000	0.000
126	A	152	HIS	0	0.039	0.019	52.287	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.863	-0.956	51.079	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	154	GLU	-1	-0.933	-0.971	50.311	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	155	LEU	0	-0.028	0.006	50.868	0.000	0.000	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.035	-0.017	48.052	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	157	ALA	0	0.011	-0.002	46.096	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	158	TYR	0	0.021	0.006	45.891	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.024	0.010	46.980	0.000	0.000	0.000	0.000	0.000	0.000
134	A	160	GLY	0	0.027	-0.002	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	ASP	-1	-0.925	-0.945	42.504	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	162	LEU	0	-0.024	-0.007	43.101	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.014	-0.027	42.758	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.026	-0.004	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	THR	0	0.043	0.027	39.603	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.035	-0.009	41.690	0.001	0.001	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.001	-0.010	37.439	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.021	-0.023	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	ALA	0	-0.015	-0.006	37.948	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.859	-0.942	40.540	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	171	ALA	0	-0.007	0.014	35.265	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	LEU	0	-0.025	-0.017	35.538	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.933	-0.986	37.199	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	174	GLN	0	0.025	0.005	36.790	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.025	-0.018	33.962	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.086	-0.018	35.925	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	ARG	1	0.871	0.958	37.698	0.029	0.029	0.000	0.000	0.000	0.000
152	A	188	ALA	0	0.031	0.014	41.561	0.001	0.001	0.000	0.000	0.000	0.000
153	A	189	GLY	0	0.027	-0.004	43.570	0.000	0.000	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.014	0.008	45.771	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	PHE	0	0.014	-0.003	46.557	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	ALA	0	0.083	0.044	47.952	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.841	-0.924	49.679	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	194	GLN	0	-0.076	-0.027	50.723	0.001	0.001	0.000	0.000	0.000	0.000
159	A	195	LEU	0	0.029	0.021	51.455	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	HIS	0	-0.028	-0.012	53.490	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	GLY	0	-0.001	0.002	55.292	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	TYR	0	-0.006	-0.005	56.764	0.001	0.001	0.000	0.000	0.000	0.000
163	A	199	LEU	0	0.000	-0.008	56.505	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	LYS	1	0.947	0.964	59.090	0.012	0.012	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.118	-0.054	60.999	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.037	0.032	61.213	0.001	0.001	0.000	0.000	0.000	0.000
167	A	203	PRO	0	-0.002	-0.006	64.462	0.000	0.000	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.049	0.022	67.723	0.000	0.000	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.038	-0.020	68.670	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	SER	0	-0.037	-0.015	68.578	0.000	0.000	0.000	0.000	0.000	0.000
171	A	207	PHE	0	0.011	-0.002	64.227	0.000	0.000	0.000	0.000	0.000	0.000
172	A	208	PRO	0	0.041	0.035	65.208	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	ASN	0	-0.003	-0.019	63.297	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	LEU	0	0.036	0.022	59.346	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	211	VAL	0	0.016	0.013	60.582	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	HIS	0	-0.062	-0.032	61.905	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	LEU	0	-0.019	-0.021	58.512	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ALA	0	0.018	0.028	57.346	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	215	GLY	0	0.061	0.025	55.266	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	PRO	0	-0.010	-0.004	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	217	ILE	0	-0.020	-0.017	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	218	THR	0	-0.022	-0.010	51.149	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.119	-0.052	49.874	0.000	0.000	0.000	0.000	0.000	0.000
184	A	220	LEU	0	-0.032	-0.026	48.478	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.840	-0.914	45.016	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.038	-0.009	41.320	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.818	-0.887	41.417	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	224	ARG	1	0.910	0.979	43.786	0.028	0.028	0.000	0.000	0.000	0.000
189	A	225	ARG	1	0.849	0.924	45.102	0.026	0.026	0.000	0.000	0.000	0.000
190	A	226	PHE	0	0.039	0.018	40.596	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.801	-0.911	43.835	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.029	-0.008	46.810	0.001	0.001	0.000	0.000	0.000	0.000
193	A	229	GLY	0	0.014	0.002	47.795	0.001	0.001	0.000	0.000	0.000	0.000
194	A	230	LEU	0	0.010	0.004	43.599	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-1.006	-1.009	47.191	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.044	-0.019	50.681	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	ILE	0	0.010	0.014	46.788	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	ILE	0	0.013	0.007	46.572	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	ALA	0	-0.021	-0.008	50.557	0.000	0.000	0.000	0.000	0.000	0.000
200	A	236	GLY	0	-0.005	-0.001	53.633	0.001	0.001	0.000	0.000	0.000	0.000
201	A	237	LEU	0	0.006	-0.001	48.342	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	LEU	0	0.004	-0.006	53.024	0.000	0.000	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.064	-0.023	55.092	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	GLY	0	0.051	0.027	56.574	0.001	0.001	0.000	0.000	0.000	0.000
205	A	241	ALA	0	-0.021	-0.024	54.805	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.044	-0.034	56.884	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.994	-0.983	60.096	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	244	ALA	0	-0.035	-0.014	58.805	0.000	0.000	0.000	0.000	0.000	0.000
209	A	245	ALA	0	-0.075	-0.016	60.153	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)