FMO DATABASE

FMODB ID: LNKZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2774333.84057
FMO2-HF: Nuclear repulsion	2684417.394529
FMO2-HF: Total energy	-89916.446041
FMO2-MP2: Total energy	-90180.271506

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.
-2.49	0.834	1.891	-2.408	-2.806	-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 : 0.009 / q_NPA : 0.007

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	0.040	0.025	3.803	0.362	1.854	-0.012	-0.766	-0.714	0.004
4	A	2221	ASN	0	-0.023	-0.014	6.707	0.152	0.152	0.000	0.000	0.000	0.000
5	A	2222	GLN	0	0.022	0.015	8.761	0.160	0.160	0.000	0.000	0.000	0.000
6	A	2223	PRO	0	-0.009	-0.007	12.101	0.024	0.024	0.000	0.000	0.000	0.000
7	A	2224	ILE	0	-0.032	-0.023	15.321	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	2225	ASP	-1	-0.813	-0.888	17.786	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	2226	VAL	0	-0.011	0.007	19.299	0.002	0.002	0.000	0.000	0.000	0.000
10	A	2227	THR	0	-0.001	0.007	21.626	0.012	0.012	0.000	0.000	0.000	0.000
11	A	2228	VAL	0	-0.020	-0.008	24.733	0.012	0.012	0.000	0.000	0.000	0.000
12	A	2229	THR	0	-0.088	-0.067	27.026	0.003	0.003	0.000	0.000	0.000	0.000
13	A	2230	LEU	0	0.050	0.032	30.520	0.004	0.004	0.000	0.000	0.000	0.000
14	A	2231	LYS	1	0.867	0.935	33.395	0.027	0.027	0.000	0.000	0.000	0.000
15	A	2232	LEU	0	0.065	0.039	35.868	0.003	0.003	0.000	0.000	0.000	0.000
16	A	2233	GLY	0	0.055	0.018	39.076	0.000	0.000	0.000	0.000	0.000	0.000
17	A	2234	GLY	0	-0.045	-0.036	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	2235	TYR	0	-0.059	-0.042	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	2236	GLU	-1	-0.868	-0.943	39.422	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	2237	PRO	0	-0.038	-0.020	34.898	0.000	0.000	0.000	0.000	0.000	0.000
21	A	2238	LEU	0	0.021	0.020	37.079	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	2239	PHE	0	0.018	0.004	30.293	0.000	0.000	0.000	0.000	0.000	0.000
23	A	2240	THR	0	-0.017	-0.014	31.436	0.005	0.005	0.000	0.000	0.000	0.000
24	A	2241	MET	0	-0.026	0.011	28.125	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	2242	SER	0	0.007	-0.016	25.858	0.007	0.007	0.000	0.000	0.000	0.000
26	A	2243	ALA	0	-0.015	0.007	23.480	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	2244	GLN	0	0.023	-0.015	22.100	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	2245	GLN	0	-0.020	0.012	21.164	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	2246	PRO	0	-0.017	-0.022	22.517	0.019	0.019	0.000	0.000	0.000	0.000
30	A	2247	SER	0	0.035	0.000	23.446	0.003	0.003	0.000	0.000	0.000	0.000
31	A	2248	ILE	0	-0.059	-0.008	17.549	0.018	0.018	0.000	0.000	0.000	0.000
32	A	2249	VAL	0	-0.016	-0.012	19.388	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	2250	PRO	0	0.000	-0.002	14.969	0.019	0.019	0.000	0.000	0.000	0.000
34	A	2251	PHE	0	0.016	0.004	15.729	0.060	0.060	0.000	0.000	0.000	0.000
35	A	2252	THR	0	0.013	0.018	16.515	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	2253	PRO	0	0.017	-0.025	17.020	0.017	0.017	0.000	0.000	0.000	0.000
37	A	2254	GLN	0	0.023	0.024	18.767	0.020	0.020	0.000	0.000	0.000	0.000
38	A	2255	ALA	0	0.053	0.034	19.707	0.022	0.022	0.000	0.000	0.000	0.000
39	A	2256	TYR	0	-0.028	-0.021	14.355	0.022	0.022	0.000	0.000	0.000	0.000
40	A	2257	GLU	-1	-0.951	-0.965	18.995	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	2258	GLU	-1	-0.910	-0.960	21.842	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	2259	LEU	0	-0.038	-0.014	18.269	0.020	0.020	0.000	0.000	0.000	0.000
43	A	2260	SER	0	-0.031	-0.043	19.829	0.031	0.031	0.000	0.000	0.000	0.000
44	A	2261	GLN	0	-0.005	-0.011	21.998	0.019	0.019	0.000	0.000	0.000	0.000
45	A	2262	GLN	0	-0.064	-0.012	24.789	0.003	0.003	0.000	0.000	0.000	0.000
46	A	2263	PHE	0	-0.037	-0.039	22.676	0.013	0.013	0.000	0.000	0.000	0.000
47	A	2264	ASP	-1	-0.895	-0.946	24.760	0.004	0.004	0.000	0.000	0.000	0.000
48	A	2265	PRO	0	-0.053	-0.018	25.715	0.013	0.013	0.000	0.000	0.000	0.000
49	A	2266	TYR	0	-0.012	-0.002	25.239	0.014	0.014	0.000	0.000	0.000	0.000
50	A	2267	PRO	0	0.021	0.002	23.768	0.003	0.003	0.000	0.000	0.000	0.000
51	A	2268	LEU	0	0.003	0.008	21.904	0.013	0.013	0.000	0.000	0.000	0.000
52	A	2269	ALA	0	0.064	0.029	20.510	0.015	0.015	0.000	0.000	0.000	0.000
53	A	2270	MET	0	0.020	0.019	19.388	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	2271	GLN	0	-0.052	-0.031	17.898	0.013	0.013	0.000	0.000	0.000	0.000
55	A	2272	PHE	0	0.000	0.011	15.081	0.035	0.035	0.000	0.000	0.000	0.000
56	A	2273	ILE	0	0.057	0.014	14.475	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	2274	SER	0	-0.083	-0.030	14.263	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	2275	GLN	0	-0.079	-0.039	10.788	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	2276	TYR	0	-0.087	-0.055	9.424	0.032	0.032	0.000	0.000	0.000	0.000
60	A	2277	SER	0	-0.009	-0.012	8.924	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	2278	PRO	0	0.018	-0.010	10.958	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	2279	GLU	-1	-0.883	-0.947	7.454	-2.289	-2.289	0.000	0.000	0.000	0.000
63	A	2280	ASP	-1	-0.791	-0.870	7.331	-1.658	-1.658	0.000	0.000	0.000	0.000
64	A	2281	ILE	0	-0.032	-0.006	10.142	0.148	0.148	0.000	0.000	0.000	0.000
65	A	2282	VAL	0	-0.011	0.002	13.822	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	2283	THR	0	0.000	-0.007	16.643	0.064	0.064	0.000	0.000	0.000	0.000
67	A	2284	ALA	0	-0.018	-0.005	20.346	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	2285	GLN	0	0.032	-0.004	21.848	0.041	0.041	0.000	0.000	0.000	0.000
69	A	2286	ILE	0	-0.031	-0.010	24.328	0.001	0.001	0.000	0.000	0.000	0.000
70	A	2287	GLU	-1	-0.817	-0.914	27.165	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	2288	GLY	0	0.064	0.017	30.727	0.005	0.005	0.000	0.000	0.000	0.000
72	A	2289	SER	0	-0.067	-0.030	33.198	0.012	0.012	0.000	0.000	0.000	0.000
73	A	2290	SER	0	-0.005	-0.008	34.332	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	2291	GLY	0	0.011	0.009	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	2292	ALA	0	-0.042	-0.018	34.315	0.000	0.000	0.000	0.000	0.000	0.000
76	A	2293	LEU	0	-0.002	-0.003	37.096	0.003	0.003	0.000	0.000	0.000	0.000
77	A	2294	TRP	0	-0.048	-0.051	40.030	0.001	0.001	0.000	0.000	0.000	0.000
78	A	2295	ARG	1	0.862	0.914	37.790	0.058	0.058	0.000	0.000	0.000	0.000
79	A	2296	ILE	0	-0.072	0.001	42.507	0.003	0.003	0.000	0.000	0.000	0.000
80	A	2297	SER	0	0.070	0.035	44.746	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2298	PRO	0	0.063	0.006	48.223	0.001	0.001	0.000	0.000	0.000	0.000
82	A	2299	PRO	0	0.003	0.002	51.065	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2300	SER	0	0.046	0.021	46.456	0.001	0.001	0.000	0.000	0.000	0.000
84	A	2301	ARG	1	0.805	0.890	47.521	0.035	0.035	0.000	0.000	0.000	0.000
85	A	2302	ALA	0	-0.035	-0.021	48.597	0.001	0.001	0.000	0.000	0.000	0.000
86	A	2303	GLN	0	-0.009	-0.003	48.503	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2304	MET	0	0.033	0.031	43.337	0.001	0.001	0.000	0.000	0.000	0.000
88	A	2305	LYS	1	0.947	0.979	47.623	0.024	0.024	0.000	0.000	0.000	0.000
89	A	2306	GLN	0	0.020	0.008	49.961	0.000	0.000	0.000	0.000	0.000	0.000
90	A	2307	GLU	-1	-0.866	-0.910	45.765	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	2308	LEU	0	-0.011	0.003	44.198	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2309	TYR	0	-0.050	-0.035	48.141	0.001	0.001	0.000	0.000	0.000	0.000
93	A	2310	ASN	0	-0.097	-0.064	51.655	0.001	0.001	0.000	0.000	0.000	0.000
94	A	2311	GLY	0	0.001	0.022	49.952	0.001	0.001	0.000	0.000	0.000	0.000
95	A	2312	THR	0	-0.023	-0.029	50.879	0.000	0.000	0.000	0.000	0.000	0.000
96	A	2313	ALA	0	0.015	0.020	46.715	0.002	0.002	0.000	0.000	0.000	0.000
97	A	2314	ASP	-1	-0.825	-0.918	42.513	0.004	0.004	0.000	0.000	0.000	0.000
98	A	2315	ILE	0	-0.066	-0.028	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	2316	THR	0	-0.015	-0.014	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	2317	LEU	0	-0.037	-0.014	35.749	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	2318	ARG	1	0.956	0.977	31.000	0.030	0.030	0.000	0.000	0.000	0.000
102	A	2319	PHE	0	0.046	0.017	26.559	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	2320	THR	0	-0.016	0.002	27.071	0.008	0.008	0.000	0.000	0.000	0.000
104	A	2321	TRP	0	0.020	0.001	20.895	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	2322	ASN	0	0.006	-0.008	21.482	0.019	0.019	0.000	0.000	0.000	0.000
106	A	2323	PHE	0	0.006	0.001	16.769	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	2324	GLN	0	-0.001	-0.009	17.705	0.013	0.013	0.000	0.000	0.000	0.000
108	A	2325	ARG	1	0.809	0.912	12.206	0.142	0.142	0.000	0.000	0.000	0.000
109	A	2326	ASP	-1	-0.824	-0.923	13.368	-0.501	-0.501	0.000	0.000	0.000	0.000
110	A	2327	LEU	0	0.026	0.003	12.034	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	2328	ALA	0	-0.051	-0.010	12.015	0.003	0.003	0.000	0.000	0.000	0.000
112	A	2329	LYS	1	0.895	0.942	8.897	0.941	0.941	0.000	0.000	0.000	0.000
113	A	2330	GLY	0	0.023	0.008	7.305	-0.362	-0.362	0.000	0.000	0.000	0.000
114	A	2331	GLY	0	0.001	0.007	7.931	0.030	0.030	0.000	0.000	0.000	0.000
115	A	2332	THR	0	-0.034	-0.031	9.257	0.001	0.001	0.000	0.000	0.000	0.000
116	A	2333	VAL	0	0.001	0.006	12.724	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	2334	GLU	-1	-0.859	-0.916	14.270	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	2335	TYR	0	-0.007	-0.011	16.184	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	2336	THR	0	-0.045	-0.022	14.958	0.034	0.034	0.000	0.000	0.000	0.000
120	A	2337	ASN	0	-0.065	-0.040	17.774	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	2338	GLU	-1	-0.829	-0.894	20.970	0.051	0.051	0.000	0.000	0.000	0.000
122	A	2339	LYS	1	0.832	0.906	23.616	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	2340	HIS	0	0.004	0.019	26.906	0.012	0.012	0.000	0.000	0.000	0.000
124	A	2341	THR	0	-0.070	-0.051	29.196	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	2342	LEU	0	0.040	0.041	32.875	0.003	0.003	0.000	0.000	0.000	0.000
126	A	2343	GLU	-1	-0.825	-0.896	36.041	0.001	0.001	0.000	0.000	0.000	0.000
127	A	2344	LEU	0	-0.040	-0.022	39.422	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2345	ALA	0	0.099	0.048	42.099	0.000	0.000	0.000	0.000	0.000	0.000
129	A	2346	PRO	0	0.030	0.012	45.254	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	2347	ASN	0	-0.064	-0.037	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	2348	SER	0	0.007	0.019	45.697	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	2349	THR	0	0.026	-0.015	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	2350	ALA	0	0.079	0.044	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	2351	ARG	1	0.797	0.907	44.753	0.005	0.005	0.000	0.000	0.000	0.000
135	A	2352	ARG	1	0.925	0.944	45.751	0.009	0.009	0.000	0.000	0.000	0.000
136	A	2353	GLN	0	-0.008	-0.009	46.236	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	2354	LEU	0	0.038	0.024	41.732	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2355	ALA	0	-0.012	-0.011	45.372	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	2356	GLN	0	-0.035	-0.014	48.351	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	2357	LEU	0	0.034	0.033	43.826	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	2358	LEU	0	-0.034	-0.010	46.147	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	2359	GLU	-1	-0.957	-0.982	49.119	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	2360	GLY	0	-0.055	-0.026	50.006	0.000	0.000	0.000	0.000	0.000	0.000
144	A	2361	ARG	1	0.877	0.953	51.072	0.027	0.027	0.000	0.000	0.000	0.000
145	A	2362	PRO	0	0.015	0.006	48.573	0.000	0.000	0.000	0.000	0.000	0.000
146	A	2363	ASP	-1	-0.922	-0.961	47.564	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	2364	GLN	0	-0.020	-0.005	48.047	0.000	0.000	0.000	0.000	0.000	0.000
148	A	2365	SER	0	-0.004	-0.014	42.929	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	2366	VAL	0	-0.030	-0.010	41.513	0.003	0.003	0.000	0.000	0.000	0.000
150	A	2367	VAL	0	0.011	0.007	38.799	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	2368	ILE	0	-0.060	-0.025	36.783	0.005	0.005	0.000	0.000	0.000	0.000
152	A	2369	PRO	0	0.012	-0.007	36.530	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	2370	HIS	0	0.015	0.020	32.971	0.002	0.002	0.000	0.000	0.000	0.000
154	A	2371	LEU	0	0.014	0.003	32.263	0.004	0.004	0.000	0.000	0.000	0.000
155	A	2372	PHE	0	0.007	-0.009	25.985	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2373	PRO	0	0.025	0.023	24.471	0.000	0.000	0.000	0.000	0.000	0.000
157	A	2374	LYS	1	0.905	0.967	23.743	0.112	0.112	0.000	0.000	0.000	0.000
158	A	2375	TYR	0	0.014	0.010	20.307	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	2376	ILE	0	0.028	0.012	18.497	0.028	0.028	0.000	0.000	0.000	0.000
160	A	2377	ARG	1	0.895	0.955	11.937	-0.286	-0.286	0.000	0.000	0.000	0.000
161	A	2378	ALA	0	-0.002	-0.008	13.401	0.024	0.024	0.000	0.000	0.000	0.000
162	A	2379	PRO	0	-0.013	0.014	11.278	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	2380	ASN	0	0.041	-0.006	6.998	-0.273	-0.273	0.000	0.000	0.000	0.000
164	A	2381	GLY	0	-0.026	-0.007	10.934	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	2382	PRO	0	0.029	0.003	14.633	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	2383	GLU	-1	-0.866	-0.902	17.631	0.082	0.082	0.000	0.000	0.000	0.000
167	A	2384	ALA	0	-0.021	-0.008	17.444	0.022	0.022	0.000	0.000	0.000	0.000
168	A	2385	ASN	0	-0.022	-0.027	18.413	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	2386	PRO	0	0.040	0.014	19.339	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	2387	VAL	0	-0.046	-0.020	17.664	0.025	0.025	0.000	0.000	0.000	0.000
171	A	2388	LYS	1	0.999	0.997	20.263	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	2389	GLN	0	-0.066	-0.033	18.142	0.004	0.004	0.000	0.000	0.000	0.000
173	A	2390	LEU	0	-0.027	-0.012	19.554	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	2391	GLN	0	-0.077	-0.030	22.722	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	2392	PRO	0	-0.014	-0.004	25.686	0.008	0.008	0.000	0.000	0.000	0.000
176	A	2393	ASP	-1	-0.896	-0.932	27.151	0.038	0.038	0.000	0.000	0.000	0.000
177	A	2394	GLU	-1	-0.989	-1.022	27.116	0.058	0.058	0.000	0.000	0.000	0.000
178	A	2395	GLU	-1	-0.904	-0.964	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	2396	GLU	-1	-0.948	-0.971	31.028	0.002	0.002	0.000	0.000	0.000	0.000
180	A	2397	ASP	-1	-0.842	-0.926	28.424	0.002	0.002	0.000	0.000	0.000	0.000
181	A	2398	TYR	0	-0.081	-0.040	26.240	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	2399	LEU	0	0.012	-0.004	28.604	0.000	0.000	0.000	0.000	0.000	0.000
183	A	2400	GLY	0	0.025	0.017	31.543	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2401	VAL	0	-0.030	-0.008	32.629	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	2402	ARG	1	0.796	0.900	35.403	0.059	0.059	0.000	0.000	0.000	0.000
186	A	2403	ILE	0	-0.003	-0.002	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	2404	GLN	0	0.028	-0.008	39.652	0.003	0.003	0.000	0.000	0.000	0.000
188	A	2405	LEU	0	-0.032	-0.002	41.323	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2406	ARG	1	0.930	0.974	42.206	0.066	0.066	0.000	0.000	0.000	0.000
190	A	2407	ARG	1	0.885	0.915	44.553	0.040	0.040	0.000	0.000	0.000	0.000
191	A	2408	GLU	-1	-0.916	-0.954	46.090	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	2409	GLN	0	-0.048	-0.006	48.986	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2410	VAL	0	-0.019	-0.006	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	2424	SER	0	-0.014	-0.030	51.821	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2425	ASP	-1	-0.907	-0.945	52.827	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	2426	PHE	0	-0.036	-0.024	49.901	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2427	LEU	0	0.003	0.013	45.740	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2428	GLU	-1	-0.730	-0.850	45.051	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	2429	TRP	0	0.012	0.005	39.227	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2430	TRP	0	0.030	0.016	38.416	0.003	0.003	0.000	0.000	0.000	0.000
201	A	2431	VAL	0	-0.011	-0.017	37.253	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	2432	ILE	0	-0.030	-0.011	31.686	0.007	0.007	0.000	0.000	0.000	0.000
203	A	2433	GLU	-1	-0.755	-0.862	34.150	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	2434	LEU	0	0.021	0.006	29.185	0.007	0.007	0.000	0.000	0.000	0.000
205	A	2435	GLN	0	0.001	-0.013	33.732	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2436	ASP	-1	-0.922	-0.967	34.669	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	2437	CYS	0	-0.110	-0.046	32.876	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	2438	LYS	1	0.910	0.941	34.549	0.065	0.065	0.000	0.000	0.000	0.000
209	A	2439	ALA	0	-0.005	-0.006	33.483	0.003	0.003	0.000	0.000	0.000	0.000
210	A	2440	ASP	-1	-0.873	-0.930	31.698	-0.133	-0.133	0.000	0.000	0.000	0.000
211	A	2442	ASN	0	-0.017	0.002	32.753	0.007	0.007	0.000	0.000	0.000	0.000
212	A	2443	LEU	0	0.000	0.008	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	2444	LEU	0	-0.059	-0.024	28.829	0.010	0.010	0.000	0.000	0.000	0.000
214	A	2445	PRO	0	-0.019	-0.007	25.018	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	2446	MET	0	0.021	0.023	21.088	0.011	0.011	0.000	0.000	0.000	0.000
216	A	2447	VAL	0	-0.049	-0.017	18.359	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	2448	ILE	0	-0.017	-0.007	14.885	0.031	0.031	0.000	0.000	0.000	0.000
218	A	2449	PHE	0	0.015	0.008	13.139	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	2450	SER	0	0.028	0.002	10.195	0.109	0.109	0.000	0.000	0.000	0.000
220	A	2451	ASP	-1	-0.813	-0.868	7.605	0.115	0.115	0.000	0.000	0.000	0.000
221	A	2452	LYS	1	0.785	0.876	2.497	2.874	2.869	1.376	-0.402	-0.968	-0.002
222	A	2453	VAL	0	-0.016	0.003	4.356	1.071	1.245	0.000	-0.043	-0.132	0.000
223	A	2454	SER	0	-0.035	-0.025	2.880	-2.455	-0.940	0.515	-1.143	-0.887	-0.010
224	A	2455	PRO	0	0.021	-0.003	3.340	-0.521	-0.373	0.012	-0.054	-0.105	0.000
225	A	2456	PRO	0	0.026	0.029	6.325	0.386	0.386	0.000	0.000	0.000	0.000
226	A	2457	SER	0	-0.044	-0.008	9.967	0.034	0.034	0.000	0.000	0.000	0.000

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