FMO DATABASE

FMODB ID: 536QZ

Calculation Name: 2QWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NEC5

Base Structure: X-ray

Registration Date: 2023-06-20

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2219034.768189
FMO2-HF: Nuclear repulsion	2139714.480474
FMO2-HF: Total energy	-79320.287715
FMO2-MP2: Total energy	-79545.255521

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-15.186	-14.141	9.396	-5.274	-5.166	-0.047

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.024

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	5	GLU	-1	-0.849	-0.912	1.860	-15.323	-14.690	9.398	-5.216	-4.814	-0.047
4	A	6	MET	0	-0.011	0.004	5.082	0.102	0.185	-0.001	-0.002	-0.079	0.000
5	A	7	ILE	0	-0.036	-0.016	7.782	0.439	0.439	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.042	0.024	3.970	-0.111	0.035	0.000	-0.022	-0.124	0.000
7	A	9	ARG	1	0.932	0.944	6.397	1.172	1.172	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.062	0.026	7.188	0.352	0.352	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.066	0.051	8.432	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.038	-0.018	10.655	0.107	0.107	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.084	-0.049	12.111	0.090	0.090	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.073	-0.062	11.782	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.002	0.018	14.418	0.032	0.032	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.956	-0.964	10.031	-0.291	-0.291	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.018	-0.011	14.131	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.014	0.023	12.651	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.009	-0.021	12.242	0.096	0.096	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.070	0.029	11.808	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.873	0.920	13.172	0.913	0.913	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.007	0.001	13.745	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.890	-0.937	16.211	-0.654	-0.654	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.001	-0.015	18.765	0.010	0.010	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.032	0.026	22.257	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.007	0.017	18.763	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.017	0.003	20.759	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.014	0.025	23.021	0.028	0.028	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.025	0.009	23.974	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.010	0.000	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.054	-0.040	18.441	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.023	0.004	15.088	0.011	0.011	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.036	0.034	14.200	-0.216	-0.216	0.000	0.000	0.000	0.000
32	A	34	CYS	0	0.031	0.004	12.375	0.129	0.129	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.807	0.899	14.778	0.805	0.805	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.008	0.005	16.914	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.000	-0.008	19.600	0.039	0.039	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.003	0.003	23.335	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.826	-0.913	26.053	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.022	-0.020	29.455	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.067	0.025	28.735	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.048	-0.008	31.450	0.019	0.019	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.052	0.021	31.030	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.038	0.028	34.479	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.022	-0.023	37.207	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.925	-0.963	37.729	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.924	0.959	36.452	0.154	0.154	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.004	-0.002	32.528	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.907	-0.943	35.388	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.902	0.953	32.017	0.244	0.244	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.013	-0.029	33.603	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.012	0.012	28.200	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.034	0.012	30.447	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.041	-0.009	25.355	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.026	0.017	23.458	0.016	0.016	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.802	-0.920	21.375	-0.615	-0.615	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.002	-0.006	18.467	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.070	-0.050	19.451	0.022	0.022	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.938	-0.958	20.750	-0.342	-0.342	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.868	-0.926	24.277	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.042	-0.008	25.888	0.015	0.015	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.098	-0.042	28.441	0.020	0.020	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.906	0.945	30.531	0.273	0.273	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.001	0.025	29.487	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.887	-0.941	31.566	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.099	-0.043	34.292	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.006	0.002	32.876	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.050	-0.041	28.347	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.040	-0.026	27.425	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.014	0.006	29.387	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.032	-0.017	27.464	0.012	0.012	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.008	-0.003	23.086	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.002	-0.015	19.792	0.033	0.033	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.019	0.003	19.877	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.956	0.959	17.692	0.429	0.429	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.016	0.007	17.253	0.060	0.060	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.024	0.002	16.650	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.020	0.007	17.242	0.062	0.062	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.013	-0.001	17.585	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.014	-0.007	17.684	0.029	0.029	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.039	0.031	20.618	0.022	0.022	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.063	-0.036	23.863	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.001	-0.002	26.215	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.029	0.016	27.549	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.011	0.021	22.889	0.010	0.010	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.009	0.009	22.939	0.022	0.022	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.029	-0.023	21.979	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.001	0.018	21.634	0.018	0.018	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.021	-0.023	21.533	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.010	0.002	21.915	0.026	0.026	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.003	-0.009	22.827	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.041	0.035	25.464	0.020	0.020	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.010	0.001	26.931	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.025	0.020	30.431	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.048	0.026	33.224	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	LYS	1	1.007	1.002	36.470	0.144	0.144	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.050	0.002	39.233	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.018	-0.018	40.415	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.054	0.034	37.905	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.965	1.000	36.213	0.165	0.165	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.009	-0.001	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.844	0.917	40.938	0.123	0.123	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.031	0.027	35.138	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.883	-0.955	36.522	-0.159	-0.159	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.865	-0.939	38.379	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.879	0.958	39.930	0.144	0.144	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.023	-0.003	35.059	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.001	0.005	38.237	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.006	-0.009	40.175	0.008	0.008	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.027	-0.008	39.391	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.037	-0.017	36.041	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.067	-0.044	39.367	0.009	0.009	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.045	0.016	42.677	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.001	-0.011	42.255	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.028	0.014	37.013	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.023	-0.012	35.756	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.845	-0.920	36.558	-0.125	-0.125	0.000	0.000	0.000	0.000
116	A	118	MET	0	-0.111	-0.041	33.007	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.901	0.951	33.626	0.150	0.150	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.009	0.007	28.912	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.858	0.921	30.246	0.223	0.223	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.003	-0.010	24.378	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.003	0.013	28.314	0.012	0.012	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.050	-0.038	26.507	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.014	0.013	21.611	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.039	-0.013	19.507	0.021	0.021	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.958	0.953	19.930	0.381	0.381	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.888	0.972	17.623	0.461	0.461	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.048	0.031	15.353	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.779	-0.897	9.089	-2.529	-2.529	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.018	-0.008	12.108	0.083	0.083	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.756	0.875	8.878	1.613	1.613	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.000	-0.015	4.177	0.329	0.401	-0.001	-0.009	-0.063	0.000
132	A	134	ASP	-1	-0.801	-0.861	7.685	-0.798	-0.798	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.960	-0.971	10.929	-0.462	-0.462	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.000	0.009	12.796	0.162	0.162	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.013	-0.003	13.109	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	138	GLY	0	-0.010	-0.009	13.832	0.092	0.092	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.032	0.000	14.617	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.009	0.003	11.460	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.061	0.003	13.232	0.022	0.022	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.922	-0.936	16.285	-0.438	-0.438	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.012	-0.015	19.684	0.037	0.037	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.016	-0.015	22.220	0.040	0.040	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.065	-0.024	25.209	0.019	0.019	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.033	0.048	23.055	0.025	0.025	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.928	-0.973	26.931	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.022	-0.006	24.763	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.024	-0.014	29.016	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.009	0.007	30.573	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.007	0.018	27.565	0.010	0.010	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.020	-0.029	32.101	0.014	0.014	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.068	0.021	34.414	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.925	0.953	35.489	0.079	0.079	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.024	-0.001	30.314	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.012	0.001	30.508	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.016	0.019	29.895	0.015	0.015	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.010	-0.002	30.430	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.002	0.017	29.721	0.010	0.010	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.000	-0.007	30.820	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.945	-0.967	30.306	-0.205	-0.205	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.069	-0.026	31.694	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.001	-0.005	28.796	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.842	-0.947	32.074	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.030	-0.015	26.196	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.034	-0.010	29.360	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.004	0.012	31.665	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.041	-0.025	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.015	-0.025	37.158	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.962	0.957	38.649	0.164	0.164	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.826	-0.882	40.446	-0.166	-0.166	0.000	0.000	0.000	0.000
170	A	172	GLY	0	-0.065	-0.030	41.661	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.078	-0.033	36.676	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.933	0.970	34.737	0.172	0.172	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.028	0.019	24.592	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.022	-0.027	31.318	0.018	0.018	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.027	0.008	25.263	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.013	-0.003	27.908	0.022	0.022	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.021	-0.004	26.142	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.005	-0.006	26.183	0.026	0.026	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.884	-0.950	25.035	-0.294	-0.294	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.032	0.007	26.558	0.015	0.015	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.030	-0.014	26.311	0.018	0.018	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.008	-0.015	26.561	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.013	-0.027	25.055	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.020	0.003	28.228	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.047	-0.005	23.804	0.025	0.025	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.072	0.020	25.774	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.037	-0.025	21.333	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.051	0.028	19.058	0.012	0.012	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.002	0.016	18.224	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.033	0.008	12.933	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	193	CYS	0	-0.067	-0.036	10.517	0.180	0.180	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.081	-0.014	6.794	0.042	0.042	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.093	0.041	3.702	0.018	0.129	0.000	-0.025	-0.086	0.000
194	A	196	ALA	0	0.023	0.020	5.613	0.101	0.101	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.055	-0.076	8.686	0.129	0.129	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.011	-0.015	11.874	0.104	0.104	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.890	-0.923	7.654	-1.152	-1.152	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.955	0.952	10.910	0.488	0.488	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.019	-0.012	13.832	0.079	0.079	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.024	0.000	15.071	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.046	0.034	15.656	0.036	0.036	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.877	0.944	17.321	0.175	0.175	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.008	-0.021	19.353	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.046	0.023	21.733	0.011	0.011	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.026	-0.023	25.361	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.010	0.001	25.192	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.017	0.006	29.500	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)