FMO DATABASE

FMODB ID: 98142

Calculation Name: 4RAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RAX

Chain ID: A

ChEMBL ID:

UniProt ID: E2JF22

Base Structure: X-ray

Registration Date: 2023-09-23

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2774976.493337
FMO2-HF: Nuclear repulsion	2685059.232209
FMO2-HF: Total energy	-89917.261129
FMO2-MP2: Total energy	-90181.115616

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:2218:GLY)

Summations of interaction energy for fragment #1(A:2218:GLY)

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.
-2.984	0.634	1.675	-2.566	-2.725	-0.008

Interaction energy analysis for fragmet #1(A:2218:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.006

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	2220	VAL	0	0.031	0.020	3.803	0.404	1.886	-0.012	-0.761	-0.709	0.004
4	A	2221	ASN	0	-0.035	-0.019	6.705	0.189	0.189	0.000	0.000	0.000	0.000
5	A	2222	GLN	0	0.024	0.015	8.761	0.160	0.160	0.000	0.000	0.000	0.000
6	A	2223	PRO	0	0.001	-0.002	12.100	0.026	0.026	0.000	0.000	0.000	0.000
7	A	2224	ILE	0	-0.041	-0.025	15.320	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	2225	ASP	-1	-0.803	-0.878	17.786	-0.170	-0.170	0.000	0.000	0.000	0.000
9	A	2226	VAL	0	-0.018	0.002	19.300	0.002	0.002	0.000	0.000	0.000	0.000
10	A	2227	THR	0	-0.006	-0.003	21.626	0.013	0.013	0.000	0.000	0.000	0.000
11	A	2228	VAL	0	-0.017	-0.009	24.733	0.011	0.011	0.000	0.000	0.000	0.000
12	A	2229	THR	0	-0.082	-0.060	27.026	0.003	0.003	0.000	0.000	0.000	0.000
13	A	2230	LEU	0	0.044	0.032	30.520	0.004	0.004	0.000	0.000	0.000	0.000
14	A	2231	LYS	1	0.855	0.933	33.395	0.028	0.028	0.000	0.000	0.000	0.000
15	A	2232	LEU	0	0.062	0.036	35.868	0.003	0.003	0.000	0.000	0.000	0.000
16	A	2233	GLY	0	0.063	0.022	39.076	0.000	0.000	0.000	0.000	0.000	0.000
17	A	2234	GLY	0	-0.042	-0.034	38.563	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	2235	TYR	0	-0.069	-0.065	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	2236	GLU	-1	-0.807	-0.912	39.280	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	2237	PRO	0	-0.038	-0.013	34.899	0.001	0.001	0.000	0.000	0.000	0.000
21	A	2238	LEU	0	0.007	0.013	37.080	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	2239	PHE	0	0.028	0.005	30.321	0.000	0.000	0.000	0.000	0.000	0.000
23	A	2240	THR	0	-0.013	-0.004	31.456	0.005	0.005	0.000	0.000	0.000	0.000
24	A	2241	MET	0	-0.022	0.010	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	2242	SER	0	0.006	-0.012	25.864	0.007	0.007	0.000	0.000	0.000	0.000
26	A	2243	ALA	0	-0.019	0.004	23.522	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	2244	GLN	0	0.024	-0.017	22.099	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	2245	GLN	0	-0.028	0.008	21.097	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	2246	PRO	0	-0.015	-0.018	22.511	0.018	0.018	0.000	0.000	0.000	0.000
30	A	2247	SER	0	0.044	0.003	23.444	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	2248	ILE	0	-0.053	-0.006	17.544	0.017	0.017	0.000	0.000	0.000	0.000
32	A	2249	VAL	0	-0.022	-0.013	19.385	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	2250	PRO	0	0.010	0.005	14.892	0.020	0.020	0.000	0.000	0.000	0.000
34	A	2251	PHE	0	0.004	-0.004	15.771	0.061	0.061	0.000	0.000	0.000	0.000
35	A	2252	THR	0	0.014	0.015	16.511	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	2253	PRO	0	0.026	-0.019	17.100	0.015	0.015	0.000	0.000	0.000	0.000
37	A	2254	GLN	0	-0.043	-0.020	18.771	0.016	0.016	0.000	0.000	0.000	0.000
38	A	2255	ALA	0	0.051	0.036	19.732	0.022	0.022	0.000	0.000	0.000	0.000
39	A	2256	TYR	0	-0.032	-0.023	14.074	0.028	0.028	0.000	0.000	0.000	0.000
40	A	2257	GLU	-1	-0.935	-0.961	18.991	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	2258	GLU	-1	-0.846	-0.919	21.837	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	2259	LEU	0	-0.035	-0.012	18.169	0.021	0.021	0.000	0.000	0.000	0.000
43	A	2260	SER	0	-0.033	-0.048	19.918	0.030	0.030	0.000	0.000	0.000	0.000
44	A	2261	GLN	0	-0.019	-0.011	21.995	0.025	0.025	0.000	0.000	0.000	0.000
45	A	2262	GLN	0	-0.035	0.002	24.773	0.003	0.003	0.000	0.000	0.000	0.000
46	A	2263	PHE	0	-0.033	-0.037	22.681	0.014	0.014	0.000	0.000	0.000	0.000
47	A	2264	ASP	-1	-0.896	-0.942	24.758	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	2265	PRO	0	-0.049	-0.019	25.713	0.013	0.013	0.000	0.000	0.000	0.000
49	A	2266	TYR	0	-0.015	-0.003	25.280	0.015	0.015	0.000	0.000	0.000	0.000
50	A	2267	PRO	0	0.022	0.001	23.746	0.002	0.002	0.000	0.000	0.000	0.000
51	A	2268	LEU	0	0.011	0.013	21.886	0.011	0.011	0.000	0.000	0.000	0.000
52	A	2269	ALA	0	0.063	0.030	20.509	0.014	0.014	0.000	0.000	0.000	0.000
53	A	2270	MET	0	0.026	0.021	19.386	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	2271	GLN	0	-0.051	-0.030	17.905	0.003	0.003	0.000	0.000	0.000	0.000
55	A	2272	PHE	0	0.004	0.014	15.074	0.034	0.034	0.000	0.000	0.000	0.000
56	A	2273	ILE	0	0.045	0.007	14.474	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	2274	SER	0	-0.075	-0.027	14.261	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	2275	GLN	0	-0.080	-0.039	10.754	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	2276	TYR	0	-0.067	-0.042	9.421	0.021	0.021	0.000	0.000	0.000	0.000
60	A	2277	SER	0	0.005	0.003	8.789	0.024	0.024	0.000	0.000	0.000	0.000
61	A	2278	PRO	0	0.022	-0.008	10.954	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	2279	GLU	-1	-0.866	-0.920	7.404	-2.340	-2.340	0.000	0.000	0.000	0.000
63	A	2280	ASP	-1	-0.788	-0.880	7.241	-1.764	-1.764	0.000	0.000	0.000	0.000
64	A	2281	ILE	0	-0.029	-0.003	10.139	0.146	0.146	0.000	0.000	0.000	0.000
65	A	2282	VAL	0	-0.011	0.002	13.819	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	2283	THR	0	0.009	-0.002	16.640	0.065	0.065	0.000	0.000	0.000	0.000
67	A	2284	ALA	0	-0.024	-0.008	20.343	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	2285	GLN	0	0.038	0.001	21.846	0.039	0.039	0.000	0.000	0.000	0.000
69	A	2286	ILE	0	-0.040	-0.019	24.219	0.001	0.001	0.000	0.000	0.000	0.000
70	A	2287	GLU	-1	-0.795	-0.889	27.164	-0.130	-0.130	0.000	0.000	0.000	0.000
71	A	2288	GLY	0	0.067	0.018	30.725	0.005	0.005	0.000	0.000	0.000	0.000
72	A	2289	SER	0	-0.051	-0.021	33.197	0.012	0.012	0.000	0.000	0.000	0.000
73	A	2290	SER	0	-0.035	-0.027	34.336	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	2291	GLY	0	0.014	0.007	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	2292	ALA	0	-0.041	-0.015	34.314	0.000	0.000	0.000	0.000	0.000	0.000
76	A	2293	LEU	0	0.012	0.007	37.096	0.003	0.003	0.000	0.000	0.000	0.000
77	A	2294	TRP	0	-0.041	-0.050	40.030	0.001	0.001	0.000	0.000	0.000	0.000
78	A	2295	ARG	1	0.817	0.885	37.972	0.059	0.059	0.000	0.000	0.000	0.000
79	A	2296	ILE	0	-0.076	-0.002	42.507	0.003	0.003	0.000	0.000	0.000	0.000
80	A	2297	SER	0	0.059	0.032	44.747	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2298	PRO	0	0.073	0.011	48.223	0.001	0.001	0.000	0.000	0.000	0.000
82	A	2299	PRO	0	0.004	0.004	51.108	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2300	SER	0	0.039	0.016	46.497	0.001	0.001	0.000	0.000	0.000	0.000
84	A	2301	ARG	1	0.824	0.898	47.519	0.036	0.036	0.000	0.000	0.000	0.000
85	A	2302	ALA	0	-0.012	-0.009	48.598	0.001	0.001	0.000	0.000	0.000	0.000
86	A	2303	GLN	0	-0.039	-0.014	48.003	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2304	MET	0	0.031	0.033	43.225	0.001	0.001	0.000	0.000	0.000	0.000
88	A	2305	LYS	1	0.860	0.932	47.624	0.024	0.024	0.000	0.000	0.000	0.000
89	A	2306	GLN	0	-0.003	-0.007	49.961	0.000	0.000	0.000	0.000	0.000	0.000
90	A	2307	GLU	-1	-0.856	-0.897	45.647	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	2308	LEU	0	-0.008	0.002	44.140	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2309	TYR	0	-0.046	-0.042	48.142	0.001	0.001	0.000	0.000	0.000	0.000
93	A	2310	ASN	0	-0.071	-0.046	51.655	0.001	0.001	0.000	0.000	0.000	0.000
94	A	2311	GLY	0	-0.010	0.019	49.953	0.002	0.002	0.000	0.000	0.000	0.000
95	A	2312	THR	0	-0.024	-0.031	50.880	0.000	0.000	0.000	0.000	0.000	0.000
96	A	2313	ALA	0	0.007	0.018	46.775	0.002	0.002	0.000	0.000	0.000	0.000
97	A	2314	ASP	-1	-0.828	-0.919	42.643	0.003	0.003	0.000	0.000	0.000	0.000
98	A	2315	ILE	0	-0.067	-0.027	41.874	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	2316	THR	0	0.000	-0.006	36.089	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	2317	LEU	0	-0.052	-0.023	35.805	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	2318	ARG	1	0.958	0.979	31.101	0.032	0.032	0.000	0.000	0.000	0.000
102	A	2319	PHE	0	0.048	0.018	26.543	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	2320	THR	0	-0.006	0.001	27.086	0.008	0.008	0.000	0.000	0.000	0.000
104	A	2321	TRP	0	0.019	0.003	20.981	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	2322	ASN	0	-0.011	-0.014	21.480	0.026	0.026	0.000	0.000	0.000	0.000
106	A	2323	PHE	0	0.005	-0.004	16.893	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	2324	GLN	0	-0.001	-0.005	17.706	0.012	0.012	0.000	0.000	0.000	0.000
108	A	2325	ARG	1	0.808	0.905	12.243	0.142	0.142	0.000	0.000	0.000	0.000
109	A	2326	ASP	-1	-0.780	-0.884	13.428	-0.544	-0.544	0.000	0.000	0.000	0.000
110	A	2327	LEU	0	0.031	0.004	12.034	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	2328	ALA	0	-0.055	-0.013	12.015	0.005	0.005	0.000	0.000	0.000	0.000
112	A	2329	LYS	1	0.829	0.895	8.894	0.835	0.835	0.000	0.000	0.000	0.000
113	A	2330	GLY	0	0.021	0.009	7.305	-0.358	-0.358	0.000	0.000	0.000	0.000
114	A	2331	GLY	0	0.008	0.010	7.915	0.028	0.028	0.000	0.000	0.000	0.000
115	A	2332	THR	0	-0.037	-0.034	9.255	0.001	0.001	0.000	0.000	0.000	0.000
116	A	2333	VAL	0	-0.001	0.004	12.720	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	2334	GLU	-1	-0.811	-0.884	14.267	-0.211	-0.211	0.000	0.000	0.000	0.000
118	A	2335	TYR	0	-0.038	-0.032	16.182	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	2336	THR	0	-0.044	-0.027	14.880	0.034	0.034	0.000	0.000	0.000	0.000
120	A	2337	ASN	0	-0.052	-0.033	17.776	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	2338	GLU	-1	-0.733	-0.821	20.971	0.044	0.044	0.000	0.000	0.000	0.000
122	A	2339	LYS	1	0.716	0.821	23.618	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	2340	HIS	0	0.028	0.036	26.907	0.012	0.012	0.000	0.000	0.000	0.000
124	A	2341	THR	0	-0.056	-0.035	29.196	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	2342	LEU	0	0.028	0.029	32.876	0.003	0.003	0.000	0.000	0.000	0.000
126	A	2343	GLU	-1	-0.807	-0.888	36.041	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	2344	LEU	0	-0.040	-0.021	39.423	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2345	ALA	0	0.094	0.047	42.100	0.000	0.000	0.000	0.000	0.000	0.000
129	A	2346	PRO	0	0.029	0.024	45.254	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	2347	ASN	0	-0.050	-0.029	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	2348	SER	0	0.014	0.013	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	2349	THR	0	0.014	-0.019	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	2350	ALA	0	0.084	0.048	42.608	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	2351	ARG	1	0.797	0.902	44.753	0.006	0.006	0.000	0.000	0.000	0.000
135	A	2352	ARG	1	0.915	0.935	45.751	0.009	0.009	0.000	0.000	0.000	0.000
136	A	2353	GLN	0	0.000	-0.008	46.288	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	2354	LEU	0	0.038	0.023	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2355	ALA	0	-0.009	-0.006	45.371	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	2356	GLN	0	-0.030	-0.013	48.351	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	2357	LEU	0	0.026	0.031	43.811	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	2358	LEU	0	-0.031	-0.008	45.980	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	2359	GLU	-1	-0.852	-0.912	49.119	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	2360	GLY	0	-0.027	-0.015	50.004	0.000	0.000	0.000	0.000	0.000	0.000
144	A	2361	ARG	1	0.833	0.917	51.072	0.027	0.027	0.000	0.000	0.000	0.000
145	A	2362	PRO	0	0.021	0.006	48.571	0.000	0.000	0.000	0.000	0.000	0.000
146	A	2363	ASP	-1	-0.915	-0.956	47.563	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	2364	GLN	0	-0.029	-0.012	48.046	0.000	0.000	0.000	0.000	0.000	0.000
148	A	2365	SER	0	-0.003	-0.014	42.944	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	2366	VAL	0	-0.040	-0.017	41.566	0.003	0.003	0.000	0.000	0.000	0.000
150	A	2367	VAL	0	0.007	0.007	38.850	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	2368	ILE	0	-0.048	-0.020	36.791	0.005	0.005	0.000	0.000	0.000	0.000
152	A	2369	PRO	0	0.012	-0.005	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	2370	HIS	0	-0.001	0.016	32.970	0.002	0.002	0.000	0.000	0.000	0.000
154	A	2371	LEU	0	0.012	-0.005	32.299	0.004	0.004	0.000	0.000	0.000	0.000
155	A	2372	PHE	0	-0.004	-0.013	26.089	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2373	PRO	0	0.029	0.032	24.464	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2374	LYS	1	0.899	0.959	23.800	0.121	0.121	0.000	0.000	0.000	0.000
158	A	2375	TYR	0	-0.008	-0.011	20.359	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	2376	ILE	0	0.031	0.022	18.709	0.028	0.028	0.000	0.000	0.000	0.000
160	A	2377	ARG	1	0.852	0.904	11.574	-0.291	-0.291	0.000	0.000	0.000	0.000
161	A	2378	ALA	0	0.001	-0.005	13.466	0.024	0.024	0.000	0.000	0.000	0.000
162	A	2379	PRO	0	-0.003	0.018	11.275	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	2380	ASN	0	0.018	-0.018	6.686	-0.308	-0.308	0.000	0.000	0.000	0.000
164	A	2381	GLY	0	-0.019	-0.002	10.937	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	2382	PRO	0	0.029	0.008	14.636	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	2383	GLU	-1	-0.891	-0.916	17.620	0.086	0.086	0.000	0.000	0.000	0.000
167	A	2384	ALA	0	-0.012	-0.004	17.446	0.021	0.021	0.000	0.000	0.000	0.000
168	A	2385	ASN	0	-0.023	-0.029	18.414	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	2386	PRO	0	0.040	0.014	19.339	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	2387	VAL	0	-0.046	-0.021	17.622	0.025	0.025	0.000	0.000	0.000	0.000
171	A	2388	LYS	1	0.895	0.936	20.263	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	2389	GLN	0	-0.084	-0.041	18.417	0.011	0.011	0.000	0.000	0.000	0.000
173	A	2390	LEU	0	-0.028	-0.011	19.520	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	2391	GLN	0	-0.083	-0.035	22.660	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	2392	PRO	0	-0.003	0.004	25.686	0.008	0.008	0.000	0.000	0.000	0.000
176	A	2393	ASP	-1	-0.906	-0.942	27.151	0.037	0.037	0.000	0.000	0.000	0.000
177	A	2394	GLU	-1	-0.873	-0.954	27.129	0.058	0.058	0.000	0.000	0.000	0.000
178	A	2395	GLU	-1	-0.902	-0.961	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	2396	GLU	-1	-0.952	-0.976	31.028	0.001	0.001	0.000	0.000	0.000	0.000
180	A	2397	ASP	-1	-0.846	-0.933	28.268	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2398	TYR	0	-0.092	-0.039	26.209	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	2399	LEU	0	0.006	-0.007	28.605	0.000	0.000	0.000	0.000	0.000	0.000
183	A	2400	GLY	0	0.022	0.017	31.542	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2401	VAL	0	-0.032	-0.011	32.600	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	2402	ARG	1	0.779	0.879	35.402	0.061	0.061	0.000	0.000	0.000	0.000
186	A	2403	ILE	0	-0.003	-0.002	37.427	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	2404	GLN	0	0.025	-0.004	39.651	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2405	LEU	0	-0.030	-0.004	41.322	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2406	ARG	1	0.870	0.936	42.380	0.066	0.066	0.000	0.000	0.000	0.000
190	A	2407	ARG	1	0.834	0.896	44.552	0.041	0.041	0.000	0.000	0.000	0.000
191	A	2408	GLU	-1	-0.860	-0.918	46.059	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	2409	GLN	0	-0.068	-0.020	48.985	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2410	VAL	0	-0.020	-0.005	50.463	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	2424	SER	0	-0.026	-0.033	51.806	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2425	ASP	-1	-0.867	-0.928	52.828	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	2426	PHE	0	0.002	-0.012	49.882	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2427	LEU	0	0.007	0.017	45.747	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2428	GLU	-1	-0.737	-0.846	45.095	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	2429	TRP	0	-0.002	0.000	38.907	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2430	TRP	0	0.027	0.016	38.446	0.003	0.003	0.000	0.000	0.000	0.000
201	A	2431	VAL	0	-0.013	-0.016	37.254	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	2432	ILE	0	-0.027	-0.010	31.702	0.007	0.007	0.000	0.000	0.000	0.000
203	A	2433	GLU	-1	-0.751	-0.859	34.140	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	2434	LEU	0	0.026	0.011	29.162	0.007	0.007	0.000	0.000	0.000	0.000
205	A	2435	GLN	0	-0.014	-0.025	33.730	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2436	ASP	-1	-0.832	-0.916	35.128	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	2437	CYS	0	-0.104	-0.033	32.873	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	2438	LYS	1	0.832	0.897	34.548	0.067	0.067	0.000	0.000	0.000	0.000
209	A	2439	ALA	0	-0.002	0.002	33.448	0.003	0.003	0.000	0.000	0.000	0.000
210	A	2440	ASP	-1	-0.872	-0.935	31.675	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	2442	ASN	0	-0.047	-0.027	32.664	0.006	0.006	0.000	0.000	0.000	0.000
212	A	2443	LEU	0	-0.001	0.010	28.457	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	2444	LEU	0	-0.058	-0.024	28.843	0.009	0.009	0.000	0.000	0.000	0.000
214	A	2445	PRO	0	-0.004	-0.003	24.972	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	2446	MET	0	0.006	0.014	21.181	0.011	0.011	0.000	0.000	0.000	0.000
216	A	2447	VAL	0	-0.051	-0.017	18.382	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	2448	ILE	0	-0.016	-0.009	14.989	0.031	0.031	0.000	0.000	0.000	0.000
218	A	2449	PHE	0	0.017	0.010	13.138	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	2450	SER	0	0.031	0.004	10.222	0.111	0.111	0.000	0.000	0.000	0.000
220	A	2451	ASP	-1	-0.794	-0.843	7.645	0.109	0.109	0.000	0.000	0.000	0.000
221	A	2452	LYS	1	0.776	0.861	2.483	2.614	2.896	1.166	-0.556	-0.891	-0.002
222	A	2453	VAL	0	-0.013	0.010	4.354	1.112	1.283	0.000	-0.042	-0.129	0.000
223	A	2454	SER	0	-0.011	-0.015	2.879	-2.425	-0.873	0.513	-1.163	-0.901	-0.010
224	A	2455	PRO	0	0.026	0.003	3.429	-0.559	-0.428	0.008	-0.044	-0.095	0.000
225	A	2456	PRO	0	0.018	0.024	6.327	0.386	0.386	0.000	0.000	0.000	0.000
226	A	2457	SER	0	-0.047	-0.010	9.968	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2218:GLY)