FMO DATABASE

FMODB ID: 1428Z

Calculation Name: 1LM7-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LM7

Chain ID: A

ChEMBL ID:

UniProt ID: P15924

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2943217.204057
FMO2-HF: Nuclear repulsion	2850400.561177
FMO2-HF: Total energy	-92816.64288
FMO2-MP2: Total energy	-93090.026764

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:2209:SER )

Summations of interaction energy for fragment #1(A:2209:SER )

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.
-16.679	-10.8	6.425	-5.7	-6.606	-0.037

Interaction energy analysis for fragmet #1(A:2209:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.023

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	2211	GLN	0	0.014	0.003	3.740	-2.439	-0.623	-0.004	-1.013	-0.800	0.004
4	A	2212	GLY	0	0.040	0.034	6.371	0.608	0.608	0.000	0.000	0.000	0.000
5	A	2213	ILE	0	-0.052	-0.010	8.238	0.263	0.263	0.000	0.000	0.000	0.000
6	A	2214	ARG	1	0.762	0.875	11.076	1.077	1.077	0.000	0.000	0.000	0.000
7	A	2215	GLN	0	-0.003	-0.009	7.673	0.002	0.002	0.000	0.000	0.000	0.000
8	A	2216	PRO	0	-0.003	-0.001	2.997	-0.560	-0.172	0.062	-0.143	-0.307	-0.001
9	A	2217	VAL	0	0.029	0.016	3.526	0.198	0.938	0.022	-0.234	-0.529	-0.001
10	A	2218	THR	0	-0.005	0.012	2.130	-9.185	-7.546	4.357	-3.208	-2.789	-0.038
11	A	2219	VAL	0	0.068	0.014	2.694	-2.166	-1.225	0.223	-0.281	-0.882	0.001
12	A	2220	THR	0	-0.037	-0.030	4.572	-0.498	-0.438	0.000	-0.010	-0.050	0.000
13	A	2221	GLU	-1	-0.651	-0.842	6.460	-0.736	-0.736	0.000	0.000	0.000	0.000
14	A	2222	LEU	0	0.001	0.013	5.322	-0.171	-0.171	0.000	0.000	0.000	0.000
15	A	2223	VAL	0	-0.047	-0.019	8.678	0.009	0.009	0.000	0.000	0.000	0.000
16	A	2224	ASP	-1	-0.900	-0.957	10.753	0.458	0.458	0.000	0.000	0.000	0.000
17	A	2225	SER	0	-0.080	-0.048	11.244	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	2226	GLY	0	-0.024	0.005	13.273	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	2227	ILE	0	-0.049	-0.012	10.874	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	2228	LEU	0	-0.027	-0.008	6.827	0.027	0.027	0.000	0.000	0.000	0.000
21	A	2229	ARG	1	0.952	0.962	11.256	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	2230	PRO	0	0.058	0.012	12.577	0.087	0.087	0.000	0.000	0.000	0.000
23	A	2231	SER	0	0.002	0.000	13.458	0.104	0.104	0.000	0.000	0.000	0.000
24	A	2232	THR	0	0.003	-0.019	10.257	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	2233	VAL	0	0.041	0.047	7.921	0.036	0.036	0.000	0.000	0.000	0.000
26	A	2234	ASN	0	0.034	0.002	9.891	0.403	0.403	0.000	0.000	0.000	0.000
27	A	2235	GLU	-1	-0.938	-0.974	12.231	0.316	0.316	0.000	0.000	0.000	0.000
28	A	2236	LEU	0	-0.033	-0.020	5.488	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	2237	GLU	-1	-1.000	-0.978	8.961	1.227	1.227	0.000	0.000	0.000	0.000
30	A	2238	SER	0	-0.044	-0.008	10.955	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	2239	GLY	0	-0.007	-0.010	12.950	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	2240	GLN	0	-0.109	-0.068	14.278	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	2241	ILE	0	0.012	0.024	9.898	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	2242	SER	0	0.035	0.020	10.523	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	2243	TYR	0	0.059	-0.006	2.093	-1.409	-1.114	1.765	-0.811	-1.249	-0.002
36	A	2244	ASP	-1	-0.926	-0.960	7.455	-1.388	-1.388	0.000	0.000	0.000	0.000
37	A	2245	GLU	-1	-0.907	-0.957	9.908	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	2246	VAL	0	0.004	0.011	7.630	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	2247	GLY	0	-0.002	-0.011	8.348	-0.089	-0.089	0.000	0.000	0.000	0.000
40	A	2248	GLU	-1	-0.922	-0.959	8.863	-0.751	-0.751	0.000	0.000	0.000	0.000
41	A	2249	ARG	1	0.886	0.962	11.981	0.220	0.220	0.000	0.000	0.000	0.000
42	A	2250	ILE	0	-0.056	-0.025	7.107	0.097	0.097	0.000	0.000	0.000	0.000
43	A	2251	LYS	1	0.950	0.974	11.216	0.668	0.668	0.000	0.000	0.000	0.000
44	A	2252	ASP	-1	-0.903	-0.965	12.791	-0.770	-0.770	0.000	0.000	0.000	0.000
45	A	2253	PHE	0	0.003	-0.001	11.834	0.038	0.038	0.000	0.000	0.000	0.000
46	A	2254	LEU	0	-0.053	-0.009	7.498	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	2255	GLN	0	0.015	-0.016	10.312	0.168	0.168	0.000	0.000	0.000	0.000
48	A	2256	GLY	0	0.002	0.020	13.163	0.129	0.129	0.000	0.000	0.000	0.000
49	A	2257	SER	0	-0.045	-0.016	16.310	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	2258	SER	0	0.027	0.011	19.531	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	2259	CYS	0	0.000	-0.004	22.269	0.026	0.026	0.000	0.000	0.000	0.000
52	A	2260	ILE	0	0.020	0.007	24.487	0.009	0.009	0.000	0.000	0.000	0.000
53	A	2261	ALA	0	0.006	0.003	25.329	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	2262	GLY	0	0.031	-0.010	26.993	0.002	0.002	0.000	0.000	0.000	0.000
55	A	2263	ILE	0	-0.039	-0.014	30.586	0.008	0.008	0.000	0.000	0.000	0.000
56	A	2264	TYR	0	0.084	0.040	34.203	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	2265	ASN	0	0.022	0.030	36.421	0.004	0.004	0.000	0.000	0.000	0.000
58	A	2266	GLU	-1	-0.873	-0.955	40.162	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	2267	THR	0	-0.084	-0.046	42.532	0.005	0.005	0.000	0.000	0.000	0.000
60	A	2268	THR	0	-0.047	-0.030	41.433	0.003	0.003	0.000	0.000	0.000	0.000
61	A	2269	LYS	1	0.889	0.960	40.421	0.153	0.153	0.000	0.000	0.000	0.000
62	A	2270	GLN	0	0.025	0.036	37.609	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	2271	LYS	1	0.945	0.982	30.343	0.287	0.287	0.000	0.000	0.000	0.000
64	A	2272	LEU	0	-0.019	-0.025	33.754	0.000	0.000	0.000	0.000	0.000	0.000
65	A	2273	GLY	0	0.092	0.048	30.626	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	2274	ILE	0	0.014	0.006	30.202	0.020	0.020	0.000	0.000	0.000	0.000
67	A	2275	TYR	0	-0.030	-0.026	31.939	0.019	0.019	0.000	0.000	0.000	0.000
68	A	2276	GLU	-1	-0.855	-0.931	33.737	-0.209	-0.209	0.000	0.000	0.000	0.000
69	A	2277	ALA	0	0.034	0.019	35.587	0.014	0.014	0.000	0.000	0.000	0.000
70	A	2278	MET	0	0.016	0.004	36.457	0.010	0.010	0.000	0.000	0.000	0.000
71	A	2279	LYS	1	0.778	0.909	35.313	0.231	0.231	0.000	0.000	0.000	0.000
72	A	2280	ILE	0	-0.035	-0.016	39.390	0.009	0.009	0.000	0.000	0.000	0.000
73	A	2281	GLY	0	-0.046	-0.004	41.870	0.007	0.007	0.000	0.000	0.000	0.000
74	A	2282	LEU	0	0.006	0.013	39.655	0.002	0.002	0.000	0.000	0.000	0.000
75	A	2283	VAL	0	-0.020	-0.014	36.754	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	2284	ARG	1	0.883	0.936	39.338	0.171	0.171	0.000	0.000	0.000	0.000
77	A	2285	PRO	0	0.076	-0.004	38.669	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	2286	GLY	0	-0.016	0.001	37.567	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	2287	THR	0	0.135	0.071	36.613	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	2288	ALA	0	-0.023	0.000	34.594	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	2289	LEU	0	0.003	-0.014	32.555	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	2290	GLU	-1	-0.836	-0.900	31.404	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	2291	LEU	0	0.003	-0.001	29.821	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	2292	LEU	0	-0.013	-0.011	28.128	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	2293	GLU	-1	-0.962	-0.976	27.127	-0.285	-0.285	0.000	0.000	0.000	0.000
86	A	2294	ALA	0	0.018	0.000	25.759	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	2295	GLN	0	-0.029	0.002	23.938	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	2296	ALA	0	0.038	0.022	22.200	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	2297	ALA	0	-0.033	-0.006	21.131	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	2298	THR	0	-0.030	-0.038	19.569	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	2299	GLY	0	-0.029	-0.014	17.256	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	2300	PHE	0	-0.046	-0.023	14.008	0.003	0.003	0.000	0.000	0.000	0.000
93	A	2301	ILE	0	0.024	0.023	19.920	0.035	0.035	0.000	0.000	0.000	0.000
94	A	2302	VAL	0	-0.022	-0.030	22.253	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	2303	ASP	-1	-0.871	-0.940	24.586	-0.312	-0.312	0.000	0.000	0.000	0.000
96	A	2304	PRO	0	-0.008	0.001	26.490	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	2305	VAL	0	-0.047	-0.022	28.121	0.005	0.005	0.000	0.000	0.000	0.000
98	A	2306	SER	0	-0.029	-0.007	26.725	0.004	0.004	0.000	0.000	0.000	0.000
99	A	2307	ASN	0	-0.003	-0.006	22.925	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	2308	LEU	0	-0.032	-0.006	21.755	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	2309	ARG	1	0.972	0.982	15.357	0.989	0.989	0.000	0.000	0.000	0.000
102	A	2310	LEU	0	-0.026	-0.023	18.779	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	2311	PRO	0	0.050	0.031	17.361	0.040	0.040	0.000	0.000	0.000	0.000
104	A	2312	VAL	0	0.065	0.049	20.051	0.043	0.043	0.000	0.000	0.000	0.000
105	A	2313	GLU	-1	-0.876	-0.945	22.228	-0.312	-0.312	0.000	0.000	0.000	0.000
106	A	2314	GLU	-1	-0.937	-0.959	20.539	-0.443	-0.443	0.000	0.000	0.000	0.000
107	A	2315	ALA	0	0.030	0.004	23.255	0.033	0.033	0.000	0.000	0.000	0.000
108	A	2316	TYR	0	-0.011	-0.017	25.299	0.034	0.034	0.000	0.000	0.000	0.000
109	A	2317	LYS	1	0.888	0.953	26.098	0.331	0.331	0.000	0.000	0.000	0.000
110	A	2318	ARG	1	0.931	0.968	25.074	0.394	0.394	0.000	0.000	0.000	0.000
111	A	2319	GLY	0	0.003	0.021	28.310	0.010	0.010	0.000	0.000	0.000	0.000
112	A	2320	LEU	0	-0.016	-0.007	25.753	0.010	0.010	0.000	0.000	0.000	0.000
113	A	2321	VAL	0	-0.021	-0.015	28.011	0.004	0.004	0.000	0.000	0.000	0.000
114	A	2322	GLY	0	0.023	0.010	30.704	0.005	0.005	0.000	0.000	0.000	0.000
115	A	2323	ILE	0	-0.051	-0.042	32.588	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	2324	GLU	-1	-0.832	-0.926	34.370	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	2325	PHE	0	0.008	0.004	31.908	0.002	0.002	0.000	0.000	0.000	0.000
118	A	2326	LYS	1	0.834	0.912	27.788	0.295	0.295	0.000	0.000	0.000	0.000
119	A	2327	GLU	-1	-0.897	-0.942	28.826	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	2328	LYS	1	0.957	0.976	29.929	0.201	0.201	0.000	0.000	0.000	0.000
121	A	2329	LEU	0	-0.001	-0.007	26.738	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	2330	LEU	0	0.034	0.022	24.384	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	2331	SER	0	-0.112	-0.054	25.071	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	2332	ALA	0	0.061	0.022	25.525	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	2333	GLU	-1	-0.802	-0.905	20.031	-0.587	-0.587	0.000	0.000	0.000	0.000
126	A	2334	ARG	1	0.957	0.982	20.310	0.247	0.247	0.000	0.000	0.000	0.000
127	A	2335	ALA	0	-0.053	-0.015	21.265	0.009	0.009	0.000	0.000	0.000	0.000
128	A	2336	VAL	0	-0.045	-0.003	16.178	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	2337	THR	0	-0.028	-0.036	15.882	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	2338	GLY	0	0.015	0.024	17.301	0.018	0.018	0.000	0.000	0.000	0.000
131	A	2339	TYR	0	-0.041	-0.017	19.792	0.024	0.024	0.000	0.000	0.000	0.000
132	A	2340	ASN	0	0.013	-0.011	22.556	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	2341	ASP	-1	-0.864	-0.931	25.025	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	2342	PRO	0	-0.017	-0.006	27.121	0.008	0.008	0.000	0.000	0.000	0.000
135	A	2343	GLU	-1	-0.937	-0.972	30.365	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	2344	THR	0	0.006	-0.003	25.783	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	2345	GLY	0	-0.076	-0.021	26.050	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	2346	ASN	0	-0.010	-0.015	21.338	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	2347	ILE	0	-0.003	-0.003	17.076	0.002	0.002	0.000	0.000	0.000	0.000
140	A	2348	ILE	0	-0.041	0.014	20.194	0.008	0.008	0.000	0.000	0.000	0.000
141	A	2349	SER	0	0.013	-0.022	20.313	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	2350	LEU	0	0.035	0.015	21.514	0.026	0.026	0.000	0.000	0.000	0.000
143	A	2351	PHE	0	0.025	0.022	23.474	0.027	0.027	0.000	0.000	0.000	0.000
144	A	2352	GLN	0	0.095	0.040	21.805	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	2353	ALA	0	-0.002	-0.002	25.780	0.019	0.019	0.000	0.000	0.000	0.000
146	A	2354	MET	0	-0.062	-0.017	27.495	0.009	0.009	0.000	0.000	0.000	0.000
147	A	2355	ASN	0	-0.042	-0.025	28.196	0.016	0.016	0.000	0.000	0.000	0.000
148	A	2356	LYS	1	0.853	0.940	27.957	0.145	0.145	0.000	0.000	0.000	0.000
149	A	2357	GLU	-1	-0.967	-0.973	31.855	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	2358	LEU	0	-0.018	-0.006	28.683	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2359	ILE	0	-0.047	-0.033	27.754	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	2360	GLU	-1	-0.940	-0.954	32.320	-0.166	-0.166	0.000	0.000	0.000	0.000
153	A	2361	LYS	1	0.998	0.975	32.529	0.127	0.127	0.000	0.000	0.000	0.000
154	A	2362	GLY	0	0.080	0.051	32.978	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	2363	HIS	0	0.010	0.003	30.564	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	2364	GLY	0	0.016	-0.004	28.584	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	2365	ILE	0	0.029	0.010	27.990	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	2366	ARG	1	0.970	1.000	29.108	0.207	0.207	0.000	0.000	0.000	0.000
159	A	2367	LEU	0	-0.026	-0.005	25.173	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	2368	LEU	0	-0.011	-0.009	23.868	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	2369	GLU	-1	-0.797	-0.907	24.639	-0.254	-0.254	0.000	0.000	0.000	0.000
162	A	2370	ALA	0	0.003	0.003	25.018	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	2371	GLN	0	-0.028	-0.004	20.262	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	2372	ILE	0	0.019	0.013	21.103	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	2373	ALA	0	-0.018	0.008	23.040	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2374	THR	0	-0.054	-0.061	20.582	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	2375	GLY	0	0.042	0.022	17.947	-0.080	-0.080	0.000	0.000	0.000	0.000
168	A	2376	GLY	0	-0.005	0.018	18.137	0.004	0.004	0.000	0.000	0.000	0.000
169	A	2377	ILE	0	0.004	0.014	18.258	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	2378	ILE	0	-0.009	-0.023	14.386	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	2379	ASP	-1	-0.812	-0.898	13.036	-0.473	-0.473	0.000	0.000	0.000	0.000
172	A	2380	PRO	0	-0.024	-0.027	13.609	-0.126	-0.126	0.000	0.000	0.000	0.000
173	A	2381	LYS	1	0.925	0.968	13.572	0.291	0.291	0.000	0.000	0.000	0.000
174	A	2382	GLU	-1	-0.908	-0.960	9.398	-0.693	-0.693	0.000	0.000	0.000	0.000
175	A	2383	SER	0	-0.026	-0.008	8.713	-0.499	-0.499	0.000	0.000	0.000	0.000
176	A	2384	HIS	1	0.803	0.892	9.125	0.787	0.787	0.000	0.000	0.000	0.000
177	A	2385	ARG	1	0.791	0.909	11.314	0.934	0.934	0.000	0.000	0.000	0.000
178	A	2386	LEU	0	0.010	0.000	13.252	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	2387	PRO	0	0.033	0.030	15.307	0.026	0.026	0.000	0.000	0.000	0.000
180	A	2388	VAL	0	0.052	0.016	18.564	0.007	0.007	0.000	0.000	0.000	0.000
181	A	2389	ASP	-1	-0.876	-0.941	20.954	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	2390	ILE	0	-0.031	-0.016	15.812	0.034	0.034	0.000	0.000	0.000	0.000
183	A	2391	ALA	0	0.007	0.007	19.165	0.004	0.004	0.000	0.000	0.000	0.000
184	A	2392	TYR	0	-0.015	0.000	20.005	0.014	0.014	0.000	0.000	0.000	0.000
185	A	2393	LYS	1	0.888	0.943	20.314	0.059	0.059	0.000	0.000	0.000	0.000
186	A	2394	ARG	1	0.812	0.913	12.360	0.337	0.337	0.000	0.000	0.000	0.000
187	A	2395	GLY	0	0.005	0.022	20.229	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	2396	TYR	0	-0.078	-0.065	16.496	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	2397	PHE	0	0.028	-0.008	21.986	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	2398	ASN	0	0.055	0.009	24.622	0.006	0.006	0.000	0.000	0.000	0.000
191	A	2399	GLU	-1	-0.851	-0.944	27.575	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	2400	GLU	-1	-0.946	-0.968	30.179	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	2401	LEU	0	-0.030	-0.012	27.724	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	2402	SER	0	-0.049	-0.016	28.179	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	2403	GLU	-1	-0.906	-0.956	29.845	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	2404	ILE	0	-0.028	0.003	32.673	0.001	0.001	0.000	0.000	0.000	0.000
197	A	2405	LEU	0	-0.048	-0.026	27.705	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	2406	SER	0	-0.035	-0.034	32.106	0.001	0.001	0.000	0.000	0.000	0.000
199	A	2407	ASP	-1	-1.004	-0.982	33.458	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	2408	PRO	0	-0.033	0.008	35.021	0.000	0.000	0.000	0.000	0.000	0.000
201	A	2409	SER	0	0.026	0.000	36.786	0.006	0.006	0.000	0.000	0.000	0.000
202	A	2410	ASP	-1	-0.935	-0.981	39.203	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	2411	ASP	-1	-0.943	-0.972	38.644	-0.130	-0.130	0.000	0.000	0.000	0.000
204	A	2412	THR	0	-0.075	-0.033	33.274	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	2413	LYS	1	0.945	0.979	35.032	0.139	0.139	0.000	0.000	0.000	0.000
206	A	2414	GLY	0	-0.071	-0.077	34.323	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	2415	PHE	0	-0.038	0.003	29.394	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	2416	PHE	0	0.029	0.032	35.091	0.009	0.009	0.000	0.000	0.000	0.000
209	A	2417	ASP	-1	-0.823	-0.915	37.324	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	2418	PRO	0	-0.086	-0.072	37.740	0.010	0.010	0.000	0.000	0.000	0.000
211	A	2419	ASN	0	-0.054	-0.028	40.379	0.012	0.012	0.000	0.000	0.000	0.000
212	A	2420	THR	0	-0.089	-0.047	41.191	0.009	0.009	0.000	0.000	0.000	0.000
213	A	2421	GLU	-1	-0.988	-0.975	42.828	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	2422	GLU	-1	-0.854	-0.932	40.909	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	2423	ASN	0	-0.066	-0.049	39.213	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	2424	LEU	0	-0.031	-0.009	35.772	0.005	0.005	0.000	0.000	0.000	0.000
217	A	2425	THR	0	0.099	0.056	31.828	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	2426	TYR	0	0.032	0.003	25.561	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	2427	LEU	0	-0.027	-0.008	27.796	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	2428	GLN	0	0.035	0.000	29.925	0.001	0.001	0.000	0.000	0.000	0.000
221	A	2429	LEU	0	0.055	0.025	32.299	0.001	0.001	0.000	0.000	0.000	0.000
222	A	2430	LYS	1	0.850	0.926	23.774	0.400	0.400	0.000	0.000	0.000	0.000
223	A	2431	GLU	-1	-0.943	-0.967	30.499	-0.193	-0.193	0.000	0.000	0.000	0.000
224	A	2432	ARG	1	0.803	0.934	32.284	0.178	0.178	0.000	0.000	0.000	0.000
225	A	2433	CYS	0	-0.113	-0.040	31.049	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2434	ILE	0	0.019	0.018	32.857	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2435	LYS	1	0.875	0.947	26.278	0.283	0.283	0.000	0.000	0.000	0.000
228	A	2436	ASP	-1	-0.771	-0.884	28.521	-0.277	-0.277	0.000	0.000	0.000	0.000
229	A	2437	GLU	-1	-0.938	-0.974	28.146	-0.262	-0.262	0.000	0.000	0.000	0.000
230	A	2438	GLU	-1	-0.971	-0.987	27.539	-0.290	-0.290	0.000	0.000	0.000	0.000
231	A	2439	THR	0	-0.093	-0.042	24.911	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	2440	GLY	0	-0.020	-0.017	23.825	-0.044	-0.044	0.000	0.000	0.000	0.000
233	A	2441	LEU	0	-0.051	-0.042	23.066	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	2442	CYS	0	-0.069	-0.024	25.710	0.026	0.026	0.000	0.000	0.000	0.000
235	A	2443	LEU	0	-0.014	-0.014	28.184	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	2444	LEU	0	0.070	0.020	31.333	0.013	0.013	0.000	0.000	0.000	0.000
237	A	2445	PRO	0	0.000	0.014	34.099	0.004	0.004	0.000	0.000	0.000	0.000
238	A	2446	LEU	0	0.053	0.019	37.517	0.007	0.007	0.000	0.000	0.000	0.000
239	A	2447	LYS	1	0.872	0.912	40.356	0.152	0.152	0.000	0.000	0.000	0.000
240	A	2448	GLU	-1	-0.923	-0.950	43.785	-0.125	-0.125	0.000	0.000	0.000	0.000
241	A	1	NME	0	0.015	0.020	43.379	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2209:SER )