FMO DATABASE

FMODB ID: N1G7Q

Calculation Name: 4LJL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LJL

Chain ID: B

ChEMBL ID:

UniProt ID: O25100

Base Structure: X-ray

Registration Date: 2023-06-19

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2693035.265621
FMO2-HF: Nuclear repulsion	2607903.958912
FMO2-HF: Total energy	-85131.306709
FMO2-MP2: Total energy	-85380.688068

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:5:MET)

Summations of interaction energy for fragment #1(B:5:MET)

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.
-15.562	-6.421	9.78	-5.964	-12.959	-0.006

Interaction energy analysis for fragmet #1(B:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.008

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	7	SER	0	-0.036	-0.053	2.864	-4.045	-1.394	0.384	-1.428	-1.607	-0.005
4	B	8	HIS	0	-0.037	-0.025	4.610	0.640	0.839	-0.001	-0.010	-0.188	0.000
5	B	9	PHE	0	0.009	0.001	7.523	0.221	0.221	0.000	0.000	0.000	0.000
6	B	10	GLN	0	0.015	0.026	9.668	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	11	TYR	0	-0.078	-0.063	11.042	0.020	0.020	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.038	0.015	14.814	0.009	0.009	0.000	0.000	0.000	0.000
9	B	13	THR	0	-0.036	-0.025	17.961	-0.005	-0.005	0.000	0.000	0.000	0.000
10	B	14	LEU	0	-0.033	-0.035	20.499	0.002	0.002	0.000	0.000	0.000	0.000
11	B	15	GLU	-1	-0.952	-0.965	22.073	-0.048	-0.048	0.000	0.000	0.000	0.000
12	B	16	ASN	0	0.006	-0.003	25.759	0.008	0.008	0.000	0.000	0.000	0.000
13	B	17	ILE	0	-0.010	-0.006	24.098	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	18	PRO	0	0.029	0.012	24.490	0.004	0.004	0.000	0.000	0.000	0.000
15	B	19	LYS	1	1.079	1.032	27.600	0.005	0.005	0.000	0.000	0.000	0.000
16	B	20	ALA	0	-0.045	-0.002	27.908	0.002	0.002	0.000	0.000	0.000	0.000
17	B	21	PHE	0	-0.011	-0.028	22.400	0.003	0.003	0.000	0.000	0.000	0.000
18	B	22	ASP	-1	-0.857	-0.935	27.910	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.056	-0.017	29.857	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	LEU	0	-0.095	-0.037	25.140	0.003	0.003	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.851	0.907	29.310	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.872	-0.926	26.200	0.020	0.020	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.056	0.051	25.689	0.000	0.000	0.000	0.000	0.000	0.000
24	B	28	PRO	0	-0.002	-0.001	21.864	0.001	0.001	0.000	0.000	0.000	0.000
25	B	29	LYS	1	0.921	0.951	23.639	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	30	LYS	1	0.899	0.960	20.299	0.064	0.064	0.000	0.000	0.000	0.000
27	B	31	LEU	0	-0.006	0.006	19.317	0.000	0.000	0.000	0.000	0.000	0.000
28	B	32	TYR	0	0.028	0.028	15.707	0.002	0.002	0.000	0.000	0.000	0.000
29	B	33	CYS	0	-0.011	-0.013	16.252	0.011	0.011	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.042	0.017	11.482	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	35	GLY	0	0.063	0.040	14.974	0.026	0.026	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.803	-0.897	16.923	-0.046	-0.046	0.000	0.000	0.000	0.000
33	B	37	THR	0	0.035	-0.007	20.484	0.009	0.009	0.000	0.000	0.000	0.000
34	B	38	LYS	1	0.894	0.931	22.275	0.049	0.049	0.000	0.000	0.000	0.000
35	B	39	LEU	0	-0.039	-0.003	20.159	0.007	0.007	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.006	-0.007	21.837	0.008	0.008	0.000	0.000	0.000	0.000
37	B	41	ASP	-1	-0.901	-0.941	25.176	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	42	THR	0	-0.114	-0.060	26.252	0.003	0.003	0.000	0.000	0.000	0.000
39	B	43	PRO	0	0.022	0.019	29.069	0.001	0.001	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.032	0.023	29.789	0.002	0.002	0.000	0.000	0.000	0.000
41	B	45	LYS	1	0.818	0.915	25.263	0.000	0.000	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.036	0.006	25.847	0.000	0.000	0.000	0.000	0.000	0.000
43	B	47	ALA	0	-0.001	0.013	23.196	0.006	0.006	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.012	-0.001	21.787	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	49	ILE	0	0.006	0.016	19.539	0.015	0.015	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.023	-0.012	20.061	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	51	THR	0	-0.016	0.009	19.603	0.022	0.022	0.000	0.000	0.000	0.000
48	B	52	ARG	1	0.965	0.970	13.621	-0.208	-0.208	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.906	0.942	17.166	-0.109	-0.109	0.000	0.000	0.000	0.000
50	B	54	PRO	0	0.009	0.033	18.730	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	55	THR	0	0.053	0.030	21.826	0.002	0.002	0.000	0.000	0.000	0.000
52	B	56	PRO	0	0.046	-0.001	23.802	0.004	0.004	0.000	0.000	0.000	0.000
53	B	57	TYR	0	-0.014	-0.006	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	58	SER	0	0.060	0.002	24.553	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	59	LYS	1	0.917	0.986	17.470	-0.131	-0.131	0.000	0.000	0.000	0.000
56	B	60	GLN	0	0.021	0.009	22.936	0.003	0.003	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.029	0.008	25.513	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	62	THR	0	-0.037	-0.030	21.259	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	63	ILE	0	-0.025	-0.009	20.782	0.001	0.001	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.035	-0.009	23.515	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	65	LEU	0	0.004	0.000	26.265	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	66	ALA	0	0.011	0.012	22.015	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.897	0.929	24.130	-0.043	-0.043	0.000	0.000	0.000	0.000
64	B	68	GLU	-1	-0.808	-0.880	25.046	0.020	0.020	0.000	0.000	0.000	0.000
65	B	69	LEU	0	-0.008	-0.008	26.810	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	70	ALA	0	0.001	0.017	23.892	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.770	0.883	25.897	-0.025	-0.025	0.000	0.000	0.000	0.000
68	B	72	ASN	0	-0.032	-0.026	28.246	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	73	GLY	0	0.024	0.018	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.020	0.008	27.687	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	75	VAL	0	-0.023	-0.017	22.546	0.001	0.001	0.000	0.000	0.000	0.000
72	B	76	ILE	0	-0.012	0.003	20.142	0.001	0.001	0.000	0.000	0.000	0.000
73	B	77	VAL	0	0.005	0.018	20.347	0.004	0.004	0.000	0.000	0.000	0.000
74	B	78	SER	0	-0.009	-0.032	17.220	0.015	0.015	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.035	0.027	15.302	-0.022	-0.022	0.000	0.000	0.000	0.000
76	B	80	GLY	0	0.085	0.055	12.136	0.000	0.000	0.000	0.000	0.000	0.000
77	B	81	ALA	0	-0.044	-0.021	11.238	0.148	0.148	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.005	-0.015	9.926	0.001	0.001	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.004	0.011	13.166	-0.055	-0.055	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.022	0.001	16.530	0.009	0.009	0.000	0.000	0.000	0.000
81	B	85	ASP	-1	-0.824	-0.911	15.505	0.159	0.159	0.000	0.000	0.000	0.000
82	B	86	ILE	0	-0.035	-0.019	10.912	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.006	0.003	14.333	-0.019	-0.019	0.000	0.000	0.000	0.000
84	B	88	ALA	0	0.030	0.012	17.261	-0.021	-0.021	0.000	0.000	0.000	0.000
85	B	89	GLN	0	-0.010	-0.040	15.129	0.012	0.012	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.928	-0.969	14.419	0.179	0.179	0.000	0.000	0.000	0.000
87	B	91	ASN	0	-0.077	-0.059	16.242	-0.041	-0.041	0.000	0.000	0.000	0.000
88	B	92	ALA	0	0.011	0.013	19.371	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	93	LEU	0	-0.044	0.032	14.654	-0.018	-0.018	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.009	-0.020	18.978	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	95	LYS	1	0.953	0.973	20.062	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	96	THR	0	-0.008	-0.023	16.883	0.017	0.017	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.023	0.009	17.986	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	98	MET	0	-0.052	-0.012	9.644	0.029	0.029	0.000	0.000	0.000	0.000
95	B	99	LEU	0	0.008	-0.001	15.655	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	100	SER	0	0.037	0.003	10.350	0.053	0.053	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.049	-0.019	9.949	0.002	0.002	0.000	0.000	0.000	0.000
98	B	102	CYS	0	-0.018	-0.002	7.511	0.025	0.025	0.000	0.000	0.000	0.000
99	B	103	SER	0	0.015	0.015	9.058	0.075	0.075	0.000	0.000	0.000	0.000
100	B	104	LEU	0	0.033	0.017	8.399	-0.221	-0.221	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.722	-0.779	8.305	-0.621	-0.621	0.000	0.000	0.000	0.000
102	B	106	PHE	0	-0.033	-0.014	3.662	-0.848	-0.226	0.004	-0.160	-0.466	0.000
103	B	107	ILE	0	-0.017	0.006	2.487	-0.975	1.373	2.117	-1.080	-3.386	-0.001
104	B	108	TYR	0	-0.029	0.003	3.236	-1.603	-0.398	0.068	-0.658	-0.615	-0.005
105	B	109	PRO	0	-0.003	-0.017	5.797	-0.101	-0.101	0.000	0.000	0.000	0.000
106	B	110	THR	0	0.098	0.016	2.430	-3.300	-2.573	3.668	-1.253	-3.141	0.010
107	B	111	ASN	0	-0.010	-0.019	3.904	-0.308	0.310	0.097	0.033	-0.748	-0.003
108	B	112	ASN	0	-0.013	0.000	5.981	-0.449	-0.449	0.000	0.000	0.000	0.000
109	B	113	HIS	0	-0.014	-0.013	2.798	-2.967	-2.488	3.444	-1.331	-2.593	-0.002
110	B	114	LYS	1	0.938	0.983	4.869	-0.667	-0.568	0.001	-0.061	-0.039	0.000
111	B	115	VAL	0	0.120	0.058	7.736	-0.116	-0.116	0.000	0.000	0.000	0.000
112	B	116	ILE	0	-0.004	-0.012	6.793	-0.147	-0.147	0.000	0.000	0.000	0.000
113	B	117	GLN	0	-0.023	-0.022	5.764	0.209	0.298	-0.001	-0.002	-0.087	0.000
114	B	118	GLU	-1	-0.901	-0.940	9.256	0.000	0.000	0.000	0.000	0.000	0.000
115	B	119	ILE	0	-0.021	-0.016	12.052	-0.059	-0.059	0.000	0.000	0.000	0.000
116	B	120	ALA	0	-0.036	-0.008	10.458	-0.049	-0.049	0.000	0.000	0.000	0.000
117	B	121	GLN	0	-0.057	-0.022	11.962	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	122	ASN	0	-0.039	-0.030	14.778	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	123	GLY	0	0.022	0.028	16.215	0.005	0.005	0.000	0.000	0.000	0.000
120	B	124	LEU	0	-0.036	-0.005	16.647	-0.024	-0.024	0.000	0.000	0.000	0.000
121	B	125	ILE	0	-0.024	0.000	10.577	0.026	0.026	0.000	0.000	0.000	0.000
122	B	126	LEU	0	0.012	0.006	14.544	-0.031	-0.031	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.007	-0.034	12.333	0.023	0.023	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.767	-0.847	15.230	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	129	TYR	0	-0.049	-0.030	12.604	0.032	0.032	0.000	0.000	0.000	0.000
126	B	130	GLU	-1	-0.830	-0.917	13.534	-0.116	-0.116	0.000	0.000	0.000	0.000
127	B	131	LYS	1	0.878	0.929	11.289	-0.013	-0.013	0.000	0.000	0.000	0.000
128	B	132	ASP	-1	-0.903	-0.960	9.158	0.174	0.174	0.000	0.000	0.000	0.000
129	B	133	PHE	0	-0.061	-0.026	9.728	0.123	0.123	0.000	0.000	0.000	0.000
130	B	134	MET	0	0.031	0.006	4.141	-0.199	-0.095	-0.001	-0.014	-0.089	0.000
131	B	135	PRO	0	-0.030	-0.003	7.043	0.018	0.018	0.000	0.000	0.000	0.000
132	B	136	ILE	0	0.055	0.020	10.006	0.062	0.062	0.000	0.000	0.000	0.000
133	B	137	LYS	1	0.962	0.976	13.274	-0.106	-0.106	0.000	0.000	0.000	0.000
134	B	138	GLY	0	0.019	-0.007	16.503	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	139	SER	0	0.043	0.023	12.351	0.009	0.009	0.000	0.000	0.000	0.000
136	B	140	PHE	0	-0.015	-0.011	10.773	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	141	LEU	0	-0.051	-0.026	15.588	0.000	0.000	0.000	0.000	0.000	0.000
138	B	142	ALA	0	0.032	0.021	17.982	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	143	ARG	1	0.881	0.928	13.306	-0.101	-0.101	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.001	0.002	17.900	0.006	0.006	0.000	0.000	0.000	0.000
141	B	145	ARG	1	0.742	0.831	20.164	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	146	LEU	0	-0.021	0.000	18.630	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	147	VAL	0	0.028	0.015	18.717	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	148	ILE	0	-0.035	-0.012	21.490	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	149	ALA	0	0.003	0.000	25.022	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.013	0.003	22.066	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	151	SER	0	-0.012	-0.013	24.273	0.000	0.000	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.832	-0.895	26.790	0.013	0.013	0.000	0.000	0.000	0.000
149	B	153	VAL	0	-0.001	-0.006	29.222	0.000	0.000	0.000	0.000	0.000	0.000
150	B	154	VAL	0	-0.028	-0.014	25.591	0.004	0.004	0.000	0.000	0.000	0.000
151	B	155	ILE	0	0.009	0.007	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	156	ILE	0	-0.038	-0.032	24.622	0.008	0.008	0.000	0.000	0.000	0.000
153	B	157	PRO	0	0.005	0.005	23.828	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	158	GLN	0	0.082	0.050	24.641	0.000	0.000	0.000	0.000	0.000	0.000
155	B	159	ALA	0	-0.029	-0.026	24.387	0.010	0.010	0.000	0.000	0.000	0.000
156	B	160	ASP	-1	-0.857	-0.906	24.116	0.089	0.089	0.000	0.000	0.000	0.000
157	B	161	LEU	0	0.085	0.043	26.658	0.001	0.001	0.000	0.000	0.000	0.000
158	B	162	LYS	1	0.899	0.943	26.815	-0.064	-0.064	0.000	0.000	0.000	0.000
159	B	163	SER	0	0.043	0.021	22.553	0.006	0.006	0.000	0.000	0.000	0.000
160	B	164	GLY	0	0.026	-0.004	20.516	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	165	SER	0	0.071	0.039	21.590	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	166	MET	0	0.037	0.055	23.385	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	167	SER	0	-0.094	-0.047	23.310	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	168	SER	0	-0.009	-0.029	22.546	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	169	ALA	0	0.065	0.038	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	170	ARG	1	0.961	0.978	27.353	-0.056	-0.056	0.000	0.000	0.000	0.000
167	B	171	LEU	0	-0.046	-0.015	24.693	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	172	ALA	0	0.050	0.020	28.304	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	173	GLN	0	-0.010	0.002	29.781	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	174	LYS	1	0.873	0.945	30.470	-0.028	-0.028	0.000	0.000	0.000	0.000
171	B	175	TYR	0	-0.014	-0.025	27.884	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	176	GLN	0	-0.018	-0.001	32.657	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	177	LYS	1	0.832	0.917	29.028	-0.020	-0.020	0.000	0.000	0.000	0.000
174	B	178	PRO	0	0.017	0.010	32.229	0.003	0.003	0.000	0.000	0.000	0.000
175	B	179	LEU	0	0.001	0.008	28.827	0.003	0.003	0.000	0.000	0.000	0.000
176	B	180	PHE	0	0.008	-0.002	30.556	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	181	VAL	0	0.000	0.001	29.592	0.006	0.006	0.000	0.000	0.000	0.000
178	B	182	LEU	0	-0.002	0.009	27.630	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	183	PRO	0	0.023	0.017	31.286	0.001	0.001	0.000	0.000	0.000	0.000
180	B	184	GLN	0	-0.040	-0.030	28.216	0.001	0.001	0.000	0.000	0.000	0.000
181	B	185	ARG	1	0.895	0.950	33.032	-0.045	-0.045	0.000	0.000	0.000	0.000
182	B	186	LEU	0	0.057	0.012	34.183	0.003	0.003	0.000	0.000	0.000	0.000
183	B	187	ASN	0	-0.030	-0.015	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.859	-0.907	29.896	0.055	0.055	0.000	0.000	0.000	0.000
185	B	189	SER	0	-0.014	-0.037	28.619	0.010	0.010	0.000	0.000	0.000	0.000
186	B	190	ASP	-1	-0.827	-0.923	29.710	0.051	0.051	0.000	0.000	0.000	0.000
187	B	191	GLY	0	-0.032	-0.026	28.682	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	192	THR	0	0.056	0.020	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	193	ASN	0	0.014	0.006	30.763	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	194	GLU	-1	-0.822	-0.902	33.246	0.043	0.043	0.000	0.000	0.000	0.000
191	B	195	LEU	0	-0.053	-0.029	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	196	LEU	0	-0.036	-0.017	34.230	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	197	GLU	-1	-0.950	-0.966	36.703	0.034	0.034	0.000	0.000	0.000	0.000
194	B	198	LYS	1	0.782	0.890	35.861	-0.042	-0.042	0.000	0.000	0.000	0.000
195	B	199	GLY	0	0.015	0.016	39.189	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	200	GLN	0	-0.043	-0.017	34.668	0.001	0.001	0.000	0.000	0.000	0.000
197	B	201	ALA	0	-0.026	-0.017	32.955	0.001	0.001	0.000	0.000	0.000	0.000
198	B	202	GLN	0	0.015	0.021	34.906	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	203	GLY	0	0.027	0.012	34.517	0.003	0.003	0.000	0.000	0.000	0.000
200	B	204	ILE	0	-0.044	-0.028	30.457	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	205	PHE	0	0.027	-0.004	34.607	0.001	0.001	0.000	0.000	0.000	0.000
202	B	206	ASN	0	-0.002	0.000	36.903	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	207	ILE	0	0.044	0.023	30.754	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	208	GLN	0	0.064	0.032	33.980	0.000	0.000	0.000	0.000	0.000	0.000
205	B	209	ASN	0	0.027	0.006	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	210	PHE	0	0.002	0.019	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	211	ILE	0	0.034	0.016	30.748	0.000	0.000	0.000	0.000	0.000	0.000
208	B	212	ASN	0	0.013	-0.011	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	213	THR	0	-0.060	-0.039	37.169	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.022	0.028	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	215	LEU	0	-0.021	-0.028	32.225	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	216	LYS	1	0.857	0.915	35.773	-0.014	-0.014	0.000	0.000	0.000	0.000
213	B	217	ASP	-1	-0.917	-0.936	37.456	0.014	0.014	0.000	0.000	0.000	0.000
214	B	218	TYR	0	-0.087	-0.045	33.821	0.000	0.000	0.000	0.000	0.000	0.000
215	B	219	HIS	0	-0.048	-0.020	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	220	LEU	0	-0.034	-0.001	32.406	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	221	LYS	1	0.920	0.952	36.996	0.000	0.000	0.000	0.000	0.000	0.000
218	B	222	GLU	-1	-0.824	-0.908	36.535	0.013	0.013	0.000	0.000	0.000	0.000
219	B	223	MET	0	-0.044	-0.007	33.273	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:MET)