FMO DATABASE

FMODB ID: MNQVZ

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	OptAll
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	-2778756.066587
FMO2-HF: Nuclear repulsion	2688838.735612
FMO2-HF: Total energy	-89917.330975
FMO2-MP2: Total energy	-90181.221916

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.
-3.37	0.286	2.446	-3.015	-3.087	-0.014

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 : 0.017 / q_NPA : 0.009

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	0.029	0.018	3.872	-0.117	1.127	-0.005	-0.661	-0.578	0.003
4	A	2221	ASN	0	-0.039	-0.016	6.715	0.353	0.353	0.000	0.000	0.000	0.000
5	A	2222	GLN	0	0.017	-0.004	8.471	0.217	0.217	0.000	0.000	0.000	0.000
6	A	2223	PRO	0	-0.004	-0.001	11.838	0.057	0.057	0.000	0.000	0.000	0.000
7	A	2224	ILE	0	-0.048	-0.018	15.146	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	2225	ASP	-1	-0.800	-0.875	17.620	-0.189	-0.189	0.000	0.000	0.000	0.000
9	A	2226	VAL	0	-0.002	-0.001	19.103	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	2227	THR	0	-0.012	-0.007	21.470	0.021	0.021	0.000	0.000	0.000	0.000
11	A	2228	VAL	0	-0.013	-0.007	24.258	0.005	0.005	0.000	0.000	0.000	0.000
12	A	2229	THR	0	-0.085	-0.050	26.857	0.009	0.009	0.000	0.000	0.000	0.000
13	A	2230	LEU	0	0.044	0.033	30.341	0.002	0.002	0.000	0.000	0.000	0.000
14	A	2231	LYS	1	0.828	0.915	33.206	0.042	0.042	0.000	0.000	0.000	0.000
15	A	2232	LEU	0	0.063	0.036	35.786	0.001	0.001	0.000	0.000	0.000	0.000
16	A	2233	GLY	0	0.056	0.020	38.763	0.002	0.002	0.000	0.000	0.000	0.000
17	A	2234	GLY	0	-0.022	-0.016	38.567	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	2235	TYR	0	-0.058	-0.060	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	2236	GLU	-1	-0.801	-0.906	38.899	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	2237	PRO	0	-0.040	-0.012	34.516	0.000	0.000	0.000	0.000	0.000	0.000
21	A	2238	LEU	0	0.015	0.022	36.695	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	2239	PHE	0	0.031	0.004	30.251	0.001	0.001	0.000	0.000	0.000	0.000
23	A	2240	THR	0	-0.022	-0.017	31.448	0.005	0.005	0.000	0.000	0.000	0.000
24	A	2241	MET	0	-0.020	0.015	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	2242	SER	0	0.014	-0.015	25.820	0.006	0.006	0.000	0.000	0.000	0.000
26	A	2243	ALA	0	-0.002	0.022	23.593	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	2244	GLN	0	0.014	-0.022	21.874	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	2245	GLN	0	-0.005	0.011	20.786	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	2246	PRO	0	-0.024	-0.029	22.389	0.024	0.024	0.000	0.000	0.000	0.000
30	A	2247	SER	0	0.028	0.008	23.095	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	2248	ILE	0	-0.060	-0.004	17.493	0.012	0.012	0.000	0.000	0.000	0.000
32	A	2249	VAL	0	0.006	0.005	19.706	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	2250	PRO	0	-0.009	-0.007	15.190	0.015	0.015	0.000	0.000	0.000	0.000
34	A	2251	PHE	0	0.002	0.003	16.112	0.071	0.071	0.000	0.000	0.000	0.000
35	A	2252	THR	0	0.028	0.018	16.675	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	2253	PRO	0	0.015	-0.020	17.401	0.010	0.010	0.000	0.000	0.000	0.000
37	A	2254	GLN	0	-0.061	-0.027	18.955	0.014	0.014	0.000	0.000	0.000	0.000
38	A	2255	ALA	0	0.069	0.042	20.274	0.020	0.020	0.000	0.000	0.000	0.000
39	A	2256	TYR	0	-0.038	-0.028	13.794	0.033	0.033	0.000	0.000	0.000	0.000
40	A	2257	GLU	-1	-0.892	-0.928	18.987	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	2258	GLU	-1	-0.852	-0.926	21.773	-0.199	-0.199	0.000	0.000	0.000	0.000
42	A	2259	LEU	0	-0.030	-0.011	18.195	0.022	0.022	0.000	0.000	0.000	0.000
43	A	2260	SER	0	-0.025	-0.032	19.920	0.025	0.025	0.000	0.000	0.000	0.000
44	A	2261	GLN	0	-0.065	-0.050	22.090	0.033	0.033	0.000	0.000	0.000	0.000
45	A	2262	GLN	0	-0.030	0.019	24.766	0.000	0.000	0.000	0.000	0.000	0.000
46	A	2263	PHE	0	-0.013	-0.029	22.809	0.015	0.015	0.000	0.000	0.000	0.000
47	A	2264	ASP	-1	-0.908	-0.952	24.686	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	2265	PRO	0	-0.041	-0.021	25.613	0.014	0.014	0.000	0.000	0.000	0.000
49	A	2266	TYR	0	-0.019	-0.002	25.691	0.016	0.016	0.000	0.000	0.000	0.000
50	A	2267	PRO	0	0.022	0.000	23.797	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	2268	LEU	0	0.017	0.013	21.760	0.002	0.002	0.000	0.000	0.000	0.000
52	A	2269	ALA	0	0.062	0.033	20.752	0.006	0.006	0.000	0.000	0.000	0.000
53	A	2270	MET	0	0.006	0.019	19.537	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	2271	GLN	0	-0.045	-0.024	17.981	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	2272	PHE	0	0.015	0.024	15.061	0.006	0.006	0.000	0.000	0.000	0.000
56	A	2273	ILE	0	0.030	0.003	14.650	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	2274	SER	0	-0.070	-0.043	14.288	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	2275	GLN	0	-0.083	-0.039	10.912	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	2276	TYR	0	-0.069	-0.039	9.443	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	2277	SER	0	0.013	0.007	8.497	0.109	0.109	0.000	0.000	0.000	0.000
61	A	2278	PRO	0	-0.006	-0.019	10.853	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	2279	GLU	-1	-0.865	-0.922	7.599	-2.419	-2.419	0.000	0.000	0.000	0.000
63	A	2280	ASP	-1	-0.777	-0.872	7.407	-2.353	-2.353	0.000	0.000	0.000	0.000
64	A	2281	ILE	0	-0.019	-0.004	10.240	0.162	0.162	0.000	0.000	0.000	0.000
65	A	2282	VAL	0	-0.013	0.001	13.936	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	2283	THR	0	0.013	0.004	16.784	0.061	0.061	0.000	0.000	0.000	0.000
67	A	2284	ALA	0	-0.013	-0.004	20.516	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	2285	GLN	0	0.029	0.005	21.915	0.037	0.037	0.000	0.000	0.000	0.000
69	A	2286	ILE	0	-0.044	-0.029	24.216	0.005	0.005	0.000	0.000	0.000	0.000
70	A	2287	GLU	-1	-0.810	-0.900	27.137	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	2288	GLY	0	0.083	0.032	30.770	0.004	0.004	0.000	0.000	0.000	0.000
72	A	2289	SER	0	-0.052	-0.030	33.337	0.013	0.013	0.000	0.000	0.000	0.000
73	A	2290	SER	0	-0.023	-0.023	34.178	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	2291	GLY	0	0.002	0.006	33.082	0.001	0.001	0.000	0.000	0.000	0.000
75	A	2292	ALA	0	-0.035	-0.015	34.103	0.001	0.001	0.000	0.000	0.000	0.000
76	A	2293	LEU	0	0.013	0.018	36.837	0.002	0.002	0.000	0.000	0.000	0.000
77	A	2294	TRP	0	-0.024	-0.032	39.691	0.001	0.001	0.000	0.000	0.000	0.000
78	A	2295	ARG	1	0.799	0.869	37.494	0.072	0.072	0.000	0.000	0.000	0.000
79	A	2296	ILE	0	-0.055	0.006	42.574	0.004	0.004	0.000	0.000	0.000	0.000
80	A	2297	SER	0	0.061	0.038	44.560	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2298	PRO	0	0.062	0.012	48.004	0.001	0.001	0.000	0.000	0.000	0.000
82	A	2299	PRO	0	-0.008	-0.002	51.077	0.000	0.000	0.000	0.000	0.000	0.000
83	A	2300	SER	0	0.038	0.007	46.534	0.002	0.002	0.000	0.000	0.000	0.000
84	A	2301	ARG	1	0.802	0.880	47.284	0.046	0.046	0.000	0.000	0.000	0.000
85	A	2302	ALA	0	-0.008	-0.001	48.575	0.000	0.000	0.000	0.000	0.000	0.000
86	A	2303	GLN	0	-0.053	-0.023	48.055	0.001	0.001	0.000	0.000	0.000	0.000
87	A	2304	MET	0	0.037	0.032	42.956	0.001	0.001	0.000	0.000	0.000	0.000
88	A	2305	LYS	1	0.855	0.922	47.504	0.033	0.033	0.000	0.000	0.000	0.000
89	A	2306	GLN	0	-0.012	-0.003	49.917	0.000	0.000	0.000	0.000	0.000	0.000
90	A	2307	GLU	-1	-0.831	-0.894	45.455	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	2308	LEU	0	-0.004	0.007	43.976	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2309	TYR	0	-0.042	-0.048	48.049	0.001	0.001	0.000	0.000	0.000	0.000
93	A	2310	ASN	0	-0.087	-0.049	51.603	0.002	0.002	0.000	0.000	0.000	0.000
94	A	2311	GLY	0	0.002	0.022	49.761	0.002	0.002	0.000	0.000	0.000	0.000
95	A	2312	THR	0	-0.039	-0.034	50.406	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	2313	ALA	0	0.016	0.016	47.006	0.002	0.002	0.000	0.000	0.000	0.000
97	A	2314	ASP	-1	-0.848	-0.931	42.604	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	2315	ILE	0	-0.047	-0.025	41.715	0.000	0.000	0.000	0.000	0.000	0.000
99	A	2316	THR	0	-0.014	-0.018	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	2317	LEU	0	-0.038	-0.010	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2318	ARG	1	0.941	0.968	31.252	0.057	0.057	0.000	0.000	0.000	0.000
102	A	2319	PHE	0	0.049	0.025	26.704	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	2320	THR	0	-0.045	-0.029	26.931	0.007	0.007	0.000	0.000	0.000	0.000
104	A	2321	TRP	0	0.029	0.003	20.898	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	2322	ASN	0	-0.008	-0.011	21.157	0.026	0.026	0.000	0.000	0.000	0.000
106	A	2323	PHE	0	0.015	-0.001	16.767	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	2324	GLN	0	-0.018	-0.011	17.108	0.004	0.004	0.000	0.000	0.000	0.000
108	A	2325	ARG	1	0.819	0.899	11.845	0.271	0.271	0.000	0.000	0.000	0.000
109	A	2326	ASP	-1	-0.775	-0.877	13.091	-0.509	-0.509	0.000	0.000	0.000	0.000
110	A	2327	LEU	0	0.043	0.020	11.657	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	2328	ALA	0	-0.067	-0.022	11.645	0.031	0.031	0.000	0.000	0.000	0.000
112	A	2329	LYS	1	0.813	0.879	8.733	0.794	0.794	0.000	0.000	0.000	0.000
113	A	2330	GLY	0	0.028	0.000	6.818	-0.371	-0.371	0.000	0.000	0.000	0.000
114	A	2331	GLY	0	0.007	0.012	7.433	0.004	0.004	0.000	0.000	0.000	0.000
115	A	2332	THR	0	-0.036	-0.033	8.921	0.016	0.016	0.000	0.000	0.000	0.000
116	A	2333	VAL	0	-0.005	0.000	12.574	0.010	0.010	0.000	0.000	0.000	0.000
117	A	2334	GLU	-1	-0.803	-0.869	14.145	-0.233	-0.233	0.000	0.000	0.000	0.000
118	A	2335	TYR	0	-0.051	-0.037	15.703	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	2336	THR	0	-0.037	-0.020	14.556	0.033	0.033	0.000	0.000	0.000	0.000
120	A	2337	ASN	0	-0.054	-0.042	17.467	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	2338	GLU	-1	-0.745	-0.825	20.809	0.002	0.002	0.000	0.000	0.000	0.000
122	A	2339	LYS	1	0.724	0.827	23.420	0.001	0.001	0.000	0.000	0.000	0.000
123	A	2340	HIS	0	0.049	0.043	26.873	0.006	0.006	0.000	0.000	0.000	0.000
124	A	2341	THR	0	-0.077	-0.049	29.270	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	2342	LEU	0	0.050	0.044	32.965	0.004	0.004	0.000	0.000	0.000	0.000
126	A	2343	GLU	-1	-0.799	-0.885	36.105	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	2344	LEU	0	-0.021	-0.007	39.434	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2345	ALA	0	0.091	0.053	42.047	0.001	0.001	0.000	0.000	0.000	0.000
129	A	2346	PRO	0	0.025	0.024	44.998	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	2347	ASN	0	-0.046	-0.030	48.346	0.000	0.000	0.000	0.000	0.000	0.000
131	A	2348	SER	0	-0.001	0.003	45.773	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	2349	THR	0	0.005	-0.017	47.234	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	2350	ALA	0	0.096	0.054	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	2351	ARG	1	0.763	0.888	44.762	0.019	0.019	0.000	0.000	0.000	0.000
135	A	2352	ARG	1	0.918	0.939	45.622	0.021	0.021	0.000	0.000	0.000	0.000
136	A	2353	GLN	0	0.002	-0.009	46.144	0.000	0.000	0.000	0.000	0.000	0.000
137	A	2354	LEU	0	0.043	0.023	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2355	ALA	0	-0.004	-0.005	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	2356	GLN	0	-0.020	-0.007	48.275	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	2357	LEU	0	0.009	0.020	43.836	0.000	0.000	0.000	0.000	0.000	0.000
141	A	2358	LEU	0	-0.001	0.012	45.819	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	2359	GLU	-1	-0.829	-0.887	48.881	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	2360	GLY	0	-0.026	-0.017	49.540	0.000	0.000	0.000	0.000	0.000	0.000
144	A	2361	ARG	1	0.829	0.914	50.625	0.037	0.037	0.000	0.000	0.000	0.000
145	A	2362	PRO	0	0.006	0.000	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	2363	ASP	-1	-0.891	-0.950	47.810	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	2364	GLN	0	-0.024	-0.009	48.226	0.000	0.000	0.000	0.000	0.000	0.000
148	A	2365	SER	0	0.003	-0.005	43.313	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	2366	VAL	0	-0.049	-0.018	41.499	0.004	0.004	0.000	0.000	0.000	0.000
150	A	2367	VAL	0	0.010	-0.003	38.984	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	2368	ILE	0	-0.040	-0.013	36.615	0.006	0.006	0.000	0.000	0.000	0.000
152	A	2369	PRO	0	0.032	0.001	36.355	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	2370	HIS	0	0.011	0.019	32.853	0.005	0.005	0.000	0.000	0.000	0.000
154	A	2371	LEU	0	0.011	0.001	32.174	0.003	0.003	0.000	0.000	0.000	0.000
155	A	2372	PHE	0	-0.011	-0.019	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	2373	PRO	0	0.042	0.034	24.324	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2374	LYS	1	0.882	0.955	24.177	0.174	0.174	0.000	0.000	0.000	0.000
158	A	2375	TYR	0	-0.013	-0.024	20.532	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	2376	ILE	0	0.024	0.019	18.807	0.029	0.029	0.000	0.000	0.000	0.000
160	A	2377	ARG	1	0.863	0.904	11.361	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	2378	ALA	0	0.028	0.000	13.212	0.037	0.037	0.000	0.000	0.000	0.000
162	A	2379	PRO	0	0.002	0.011	11.359	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	2380	ASN	0	-0.006	-0.025	6.373	-0.288	-0.288	0.000	0.000	0.000	0.000
164	A	2381	GLY	0	-0.005	0.010	10.597	0.034	0.034	0.000	0.000	0.000	0.000
165	A	2382	PRO	0	0.021	0.002	14.391	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	2383	GLU	-1	-0.881	-0.914	17.419	0.039	0.039	0.000	0.000	0.000	0.000
167	A	2384	ALA	0	-0.010	0.004	17.368	0.010	0.010	0.000	0.000	0.000	0.000
168	A	2385	ASN	0	-0.020	-0.033	18.399	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	2386	PRO	0	0.026	0.015	19.150	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	2387	VAL	0	-0.031	-0.012	17.619	0.025	0.025	0.000	0.000	0.000	0.000
171	A	2388	LYS	1	0.865	0.917	20.264	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	2389	GLN	0	-0.087	-0.043	18.454	0.013	0.013	0.000	0.000	0.000	0.000
173	A	2390	LEU	0	-0.037	-0.016	19.590	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	2391	GLN	0	-0.082	-0.040	22.648	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	2392	PRO	0	0.007	0.009	25.900	0.009	0.009	0.000	0.000	0.000	0.000
176	A	2393	ASP	-1	-0.915	-0.947	27.388	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2394	GLU	-1	-0.874	-0.946	26.497	0.009	0.009	0.000	0.000	0.000	0.000
178	A	2395	GLU	-1	-0.917	-0.967	28.630	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	2396	GLU	-1	-0.950	-0.985	31.253	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	2397	ASP	-1	-0.839	-0.926	28.413	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	2398	TYR	0	-0.077	-0.028	26.143	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	2399	LEU	0	0.006	0.000	28.821	0.003	0.003	0.000	0.000	0.000	0.000
183	A	2400	GLY	0	0.018	0.011	31.538	0.003	0.003	0.000	0.000	0.000	0.000
184	A	2401	VAL	0	-0.046	-0.018	32.527	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	2402	ARG	1	0.785	0.883	35.313	0.083	0.083	0.000	0.000	0.000	0.000
186	A	2403	ILE	0	0.006	0.000	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	2404	GLN	0	-0.005	-0.027	39.663	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2405	LEU	0	-0.025	-0.006	41.289	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2406	ARG	1	0.835	0.917	42.292	0.077	0.077	0.000	0.000	0.000	0.000
190	A	2407	ARG	1	0.811	0.902	44.394	0.051	0.051	0.000	0.000	0.000	0.000
191	A	2408	GLU	-1	-0.837	-0.903	45.845	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	2409	GLN	0	-0.066	-0.027	49.005	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2410	VAL	0	-0.023	-0.012	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	2424	SER	0	-0.026	-0.036	51.744	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2425	ASP	-1	-0.843	-0.913	52.813	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	2426	PHE	0	-0.005	-0.003	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2427	LEU	0	0.016	0.024	45.637	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2428	GLU	-1	-0.742	-0.858	44.987	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	2429	TRP	0	-0.009	-0.010	38.722	0.001	0.001	0.000	0.000	0.000	0.000
200	A	2430	TRP	0	0.015	0.014	38.471	0.002	0.002	0.000	0.000	0.000	0.000
201	A	2431	VAL	0	-0.023	-0.020	37.302	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	2432	ILE	0	-0.026	-0.011	31.825	0.008	0.008	0.000	0.000	0.000	0.000
203	A	2433	GLU	-1	-0.762	-0.863	33.960	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	2434	LEU	0	0.026	0.011	29.068	0.007	0.007	0.000	0.000	0.000	0.000
205	A	2435	GLN	0	-0.041	-0.035	33.581	0.003	0.003	0.000	0.000	0.000	0.000
206	A	2436	ASP	-1	-0.806	-0.893	35.242	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	2437	CYS	0	-0.095	-0.035	32.877	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	2438	LYS	1	0.798	0.875	34.971	0.096	0.096	0.000	0.000	0.000	0.000
209	A	2439	ALA	0	0.027	0.017	34.226	0.004	0.004	0.000	0.000	0.000	0.000
210	A	2440	ASP	-1	-0.881	-0.934	31.588	-0.157	-0.157	0.000	0.000	0.000	0.000
211	A	2442	ASN	0	-0.039	-0.021	32.996	0.007	0.007	0.000	0.000	0.000	0.000
212	A	2443	LEU	0	-0.004	0.003	28.432	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	2444	LEU	0	-0.052	-0.021	28.702	0.010	0.010	0.000	0.000	0.000	0.000
214	A	2445	PRO	0	0.012	0.001	25.299	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	2446	MET	0	0.002	0.019	21.284	0.004	0.004	0.000	0.000	0.000	0.000
216	A	2447	VAL	0	-0.044	-0.012	18.501	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	2448	ILE	0	-0.016	-0.009	15.069	0.032	0.032	0.000	0.000	0.000	0.000
218	A	2449	PHE	0	0.036	0.021	13.244	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	2450	SER	0	0.009	-0.007	10.486	0.127	0.127	0.000	0.000	0.000	0.000
220	A	2451	ASP	-1	-0.797	-0.845	7.773	-0.222	-0.222	0.000	0.000	0.000	0.000
221	A	2452	LYS	1	0.788	0.868	2.419	3.269	3.795	0.792	-0.526	-0.792	0.000
222	A	2453	VAL	0	-0.022	0.012	3.777	1.201	1.586	0.016	-0.151	-0.251	-0.001
223	A	2454	SER	0	-0.012	-0.014	2.599	-1.956	-0.585	1.632	-1.629	-1.373	-0.016
224	A	2455	PRO	0	0.020	0.002	3.343	-0.815	-0.685	0.011	-0.048	-0.093	0.000
225	A	2456	PRO	0	0.007	0.021	6.164	0.340	0.340	0.000	0.000	0.000	0.000
226	A	2457	SER	0	-0.050	-0.011	9.909	0.041	0.041	0.000	0.000	0.000	0.000

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