FMO DATABASE

FMODB ID: 3J1RL

Calculation Name: 1LM7-A-Xray372

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: 2023-09-24

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2943659.568325
FMO2-HF: Nuclear repulsion	2850859.542989
FMO2-HF: Total energy	-92800.025336
FMO2-MP2: Total energy	-93073.067653

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.
-13.354	-8.093	6.367	-5.089	-6.538	-0.027

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 : -0.069 / q_NPA : -0.046

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	0.009	0.006	3.736	1.826	3.051	-0.006	-0.606	-0.612	0.001
4	A	2212	GLY	0	0.046	0.029	6.428	-0.107	-0.107	0.000	0.000	0.000	0.000
5	A	2213	ILE	0	-0.077	-0.021	8.234	0.074	0.074	0.000	0.000	0.000	0.000
6	A	2214	ARG	1	0.769	0.866	11.209	0.056	0.056	0.000	0.000	0.000	0.000
7	A	2215	GLN	0	-0.031	-0.023	7.932	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	2216	PRO	0	0.046	0.027	3.696	-0.797	-0.392	0.035	-0.182	-0.257	0.001
9	A	2217	VAL	0	-0.016	-0.014	3.405	-0.309	0.394	0.016	-0.204	-0.515	0.000
10	A	2218	THR	0	-0.009	-0.001	2.134	-8.332	-7.396	4.540	-2.925	-2.551	-0.033
11	A	2219	VAL	0	0.051	0.012	2.674	-2.633	-1.526	1.108	-0.603	-1.613	0.006
12	A	2220	THR	0	0.000	-0.005	4.622	-0.517	-0.444	-0.001	-0.010	-0.062	0.000
13	A	2221	GLU	-1	-0.624	-0.783	6.600	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	2222	LEU	0	0.005	0.024	5.097	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	2223	VAL	0	-0.044	-0.024	8.731	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	2224	ASP	-1	-0.898	-0.948	10.796	0.386	0.386	0.000	0.000	0.000	0.000
17	A	2225	SER	0	-0.078	-0.052	11.125	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	2226	GLY	0	-0.020	-0.002	13.278	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	2227	ILE	0	-0.052	-0.012	10.971	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	2228	LEU	0	-0.031	-0.007	6.984	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	2229	ARG	1	0.942	0.945	11.263	0.177	0.177	0.000	0.000	0.000	0.000
22	A	2230	PRO	0	0.055	0.008	12.572	0.008	0.008	0.000	0.000	0.000	0.000
23	A	2231	SER	0	-0.008	0.003	13.454	0.042	0.042	0.000	0.000	0.000	0.000
24	A	2232	THR	0	-0.016	-0.011	9.725	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	2233	VAL	0	0.050	0.033	7.565	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	2234	ASN	0	0.010	0.002	9.869	0.094	0.094	0.000	0.000	0.000	0.000
27	A	2235	GLU	-1	-0.860	-0.928	12.229	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	2236	LEU	0	-0.017	-0.008	5.528	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	2237	GLU	-1	-1.008	-0.980	8.935	0.066	0.066	0.000	0.000	0.000	0.000
30	A	2238	SER	0	-0.041	-0.011	10.929	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	2239	GLY	0	0.025	0.002	12.935	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	2240	GLN	0	-0.130	-0.086	14.255	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	2241	ILE	0	-0.031	-0.015	9.895	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	2242	SER	0	-0.032	-0.038	10.409	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	2243	TYR	0	0.052	0.000	2.447	-1.688	-0.876	0.675	-0.559	-0.928	-0.002
36	A	2244	ASP	-1	-0.920	-0.960	7.447	-1.395	-1.395	0.000	0.000	0.000	0.000
37	A	2245	GLU	-1	-0.828	-0.879	9.905	-0.380	-0.380	0.000	0.000	0.000	0.000
38	A	2246	VAL	0	0.018	0.016	7.458	0.061	0.061	0.000	0.000	0.000	0.000
39	A	2247	GLY	0	-0.016	-0.012	8.280	0.030	0.030	0.000	0.000	0.000	0.000
40	A	2248	GLU	-1	-0.907	-0.947	8.808	-0.440	-0.440	0.000	0.000	0.000	0.000
41	A	2249	ARG	1	0.852	0.944	11.918	0.480	0.480	0.000	0.000	0.000	0.000
42	A	2250	ILE	0	-0.039	-0.024	7.220	0.101	0.101	0.000	0.000	0.000	0.000
43	A	2251	LYS	1	0.943	0.963	11.205	0.484	0.484	0.000	0.000	0.000	0.000
44	A	2252	ASP	-1	-0.888	-0.960	12.767	-0.367	-0.367	0.000	0.000	0.000	0.000
45	A	2253	PHE	0	0.002	0.004	11.844	0.056	0.056	0.000	0.000	0.000	0.000
46	A	2254	LEU	0	-0.030	0.001	7.276	0.018	0.018	0.000	0.000	0.000	0.000
47	A	2255	GLN	0	0.020	0.008	10.313	0.224	0.224	0.000	0.000	0.000	0.000
48	A	2256	GLY	0	0.028	0.025	13.161	0.080	0.080	0.000	0.000	0.000	0.000
49	A	2257	SER	0	-0.043	-0.016	16.310	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	2258	SER	0	0.027	0.009	19.531	0.011	0.011	0.000	0.000	0.000	0.000
51	A	2259	CYS	0	-0.007	0.000	22.269	0.009	0.009	0.000	0.000	0.000	0.000
52	A	2260	ILE	0	0.033	0.018	24.485	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	2261	ALA	0	0.021	0.016	25.458	0.007	0.007	0.000	0.000	0.000	0.000
54	A	2262	GLY	0	0.033	-0.009	26.990	0.006	0.006	0.000	0.000	0.000	0.000
55	A	2263	ILE	0	-0.041	-0.017	30.583	0.001	0.001	0.000	0.000	0.000	0.000
56	A	2264	TYR	0	0.066	0.036	34.200	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	2265	ASN	0	0.023	0.031	36.419	0.001	0.001	0.000	0.000	0.000	0.000
58	A	2266	GLU	-1	-0.834	-0.919	40.159	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	2267	THR	0	-0.043	-0.018	42.530	0.000	0.000	0.000	0.000	0.000	0.000
60	A	2268	THR	0	-0.027	-0.022	41.510	0.000	0.000	0.000	0.000	0.000	0.000
61	A	2269	LYS	1	0.818	0.905	40.380	0.064	0.064	0.000	0.000	0.000	0.000
62	A	2270	GLN	0	-0.014	0.008	37.605	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	2271	LYS	1	0.822	0.885	30.358	0.127	0.127	0.000	0.000	0.000	0.000
64	A	2272	LEU	0	-0.025	-0.021	33.935	0.002	0.002	0.000	0.000	0.000	0.000
65	A	2273	GLY	0	0.096	0.050	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	2274	ILE	0	-0.005	-0.002	30.016	0.006	0.006	0.000	0.000	0.000	0.000
67	A	2275	TYR	0	-0.025	-0.033	32.101	0.005	0.005	0.000	0.000	0.000	0.000
68	A	2276	GLU	-1	-0.791	-0.886	33.928	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	2277	ALA	0	0.029	0.017	35.726	0.003	0.003	0.000	0.000	0.000	0.000
70	A	2278	MET	0	-0.003	0.004	36.273	0.003	0.003	0.000	0.000	0.000	0.000
71	A	2279	LYS	1	0.742	0.871	36.040	0.050	0.050	0.000	0.000	0.000	0.000
72	A	2280	ILE	0	-0.035	-0.020	39.942	0.002	0.002	0.000	0.000	0.000	0.000
73	A	2281	GLY	0	-0.047	-0.002	42.013	0.001	0.001	0.000	0.000	0.000	0.000
74	A	2282	LEU	0	-0.006	0.005	39.138	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	2283	VAL	0	-0.012	-0.016	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	2284	ARG	1	0.913	0.966	39.749	0.041	0.041	0.000	0.000	0.000	0.000
77	A	2285	PRO	0	0.061	-0.006	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	2286	GLY	0	-0.013	0.005	37.562	0.000	0.000	0.000	0.000	0.000	0.000
79	A	2287	THR	0	0.121	0.055	36.599	0.001	0.001	0.000	0.000	0.000	0.000
80	A	2288	ALA	0	-0.040	-0.008	34.575	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	2289	LEU	0	0.018	-0.006	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	2290	GLU	-1	-0.828	-0.909	31.399	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	2291	LEU	0	0.021	0.005	29.807	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	2292	LEU	0	-0.009	-0.013	28.124	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	2293	GLU	-1	-0.873	-0.942	27.122	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	2294	ALA	0	0.018	0.004	25.754	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	2295	GLN	0	-0.027	-0.004	23.909	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	2296	ALA	0	0.035	0.017	22.195	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	2297	ALA	0	-0.023	-0.003	21.126	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	2298	THR	0	-0.013	-0.027	19.558	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	2299	GLY	0	-0.028	-0.010	17.244	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	2300	PHE	0	-0.076	-0.033	13.775	0.021	0.021	0.000	0.000	0.000	0.000
93	A	2301	ILE	0	0.030	0.023	20.011	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	2302	VAL	0	-0.028	-0.032	22.313	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	2303	ASP	-1	-0.852	-0.928	24.712	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	2304	PRO	0	-0.005	-0.001	26.710	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	2305	VAL	0	-0.033	-0.010	28.223	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	2306	SER	0	-0.017	-0.004	26.272	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	2307	ASN	0	-0.036	-0.025	23.087	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	2308	LEU	0	-0.035	-0.004	22.042	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	2309	ARG	1	0.939	0.953	15.134	0.350	0.350	0.000	0.000	0.000	0.000
102	A	2310	LEU	0	-0.028	-0.019	19.415	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	2311	PRO	0	0.054	0.029	17.785	0.003	0.003	0.000	0.000	0.000	0.000
104	A	2312	VAL	0	0.049	0.040	20.498	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	2313	GLU	-1	-0.820	-0.916	22.998	0.005	0.005	0.000	0.000	0.000	0.000
106	A	2314	GLU	-1	-0.879	-0.926	21.868	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	2315	ALA	0	0.026	0.007	23.995	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	2316	TYR	0	0.010	-0.009	25.854	0.002	0.002	0.000	0.000	0.000	0.000
109	A	2317	LYS	1	0.806	0.910	26.578	0.006	0.006	0.000	0.000	0.000	0.000
110	A	2318	ARG	1	0.882	0.937	25.608	0.078	0.078	0.000	0.000	0.000	0.000
111	A	2319	GLY	0	-0.004	0.018	29.039	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	2320	LEU	0	-0.017	-0.006	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	2321	VAL	0	-0.024	-0.027	28.381	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2322	GLY	0	0.030	0.024	31.077	0.003	0.003	0.000	0.000	0.000	0.000
115	A	2323	ILE	0	-0.039	-0.044	33.003	0.002	0.002	0.000	0.000	0.000	0.000
116	A	2324	GLU	-1	-0.822	-0.903	34.817	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	2325	PHE	0	0.006	0.001	32.096	0.002	0.002	0.000	0.000	0.000	0.000
118	A	2326	LYS	1	0.845	0.919	28.584	0.001	0.001	0.000	0.000	0.000	0.000
119	A	2327	GLU	-1	-0.883	-0.934	29.175	0.014	0.014	0.000	0.000	0.000	0.000
120	A	2328	LYS	1	0.872	0.943	30.154	0.020	0.020	0.000	0.000	0.000	0.000
121	A	2329	LEU	0	-0.004	-0.010	26.944	0.000	0.000	0.000	0.000	0.000	0.000
122	A	2330	LEU	0	0.041	0.029	25.137	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	2331	SER	0	-0.070	-0.031	25.263	0.012	0.012	0.000	0.000	0.000	0.000
124	A	2332	ALA	0	0.019	0.015	25.520	0.005	0.005	0.000	0.000	0.000	0.000
125	A	2333	GLU	-1	-0.777	-0.884	19.992	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	2334	ARG	1	0.939	0.956	20.305	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	2335	ALA	0	-0.034	0.002	21.259	0.011	0.011	0.000	0.000	0.000	0.000
128	A	2336	VAL	0	-0.051	-0.014	15.966	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	2337	THR	0	0.009	-0.012	16.174	0.002	0.002	0.000	0.000	0.000	0.000
130	A	2338	GLY	0	-0.026	0.007	17.294	0.028	0.028	0.000	0.000	0.000	0.000
131	A	2339	TYR	0	-0.043	-0.023	19.787	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	2340	ASN	0	-0.007	-0.017	22.550	0.021	0.021	0.000	0.000	0.000	0.000
133	A	2341	ASP	-1	-0.795	-0.879	25.019	0.066	0.066	0.000	0.000	0.000	0.000
134	A	2342	PRO	0	-0.016	-0.008	27.116	0.005	0.005	0.000	0.000	0.000	0.000
135	A	2343	GLU	-1	-0.921	-0.960	30.359	0.087	0.087	0.000	0.000	0.000	0.000
136	A	2344	THR	0	-0.003	-0.010	25.696	0.007	0.007	0.000	0.000	0.000	0.000
137	A	2345	GLY	0	-0.023	0.007	26.051	0.011	0.011	0.000	0.000	0.000	0.000
138	A	2346	ASN	0	-0.060	-0.037	21.431	0.027	0.027	0.000	0.000	0.000	0.000
139	A	2347	ILE	0	-0.013	-0.012	17.328	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	2348	ILE	0	-0.018	0.017	20.190	0.005	0.005	0.000	0.000	0.000	0.000
141	A	2349	SER	0	0.013	-0.014	20.335	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	2350	LEU	0	0.046	0.018	21.511	0.002	0.002	0.000	0.000	0.000	0.000
143	A	2351	PHE	0	0.046	0.029	23.479	0.001	0.001	0.000	0.000	0.000	0.000
144	A	2352	GLN	0	0.059	0.020	22.222	0.002	0.002	0.000	0.000	0.000	0.000
145	A	2353	ALA	0	-0.015	0.002	25.780	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2354	MET	0	-0.054	-0.015	27.491	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	2355	ASN	0	-0.049	-0.032	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	2356	LYS	1	0.805	0.890	28.269	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	2357	GLU	-1	-0.974	-0.975	31.851	0.023	0.023	0.000	0.000	0.000	0.000
150	A	2358	LEU	0	-0.017	-0.004	28.671	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2359	ILE	0	-0.050	-0.042	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	2360	GLU	-1	-0.885	-0.928	32.316	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	2361	LYS	1	0.991	0.974	32.509	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	2362	GLY	0	0.083	0.056	32.976	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	2363	HIS	0	-0.011	0.002	30.540	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	2364	GLY	0	0.006	-0.007	28.580	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	2365	ILE	0	0.021	0.005	27.987	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	2366	ARG	1	0.893	0.948	29.106	0.024	0.024	0.000	0.000	0.000	0.000
159	A	2367	LEU	0	-0.052	-0.023	25.183	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	2368	LEU	0	-0.007	-0.003	23.505	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	2369	GLU	-1	-0.782	-0.893	24.638	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	2370	ALA	0	0.003	0.002	25.101	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	2371	GLN	0	-0.049	-0.020	20.199	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	2372	ILE	0	0.003	0.001	21.102	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	2373	ALA	0	-0.014	0.010	23.040	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	2374	THR	0	-0.051	-0.041	20.623	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	2375	GLY	0	0.044	0.020	17.949	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	2376	GLY	0	-0.002	0.020	18.139	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	2377	ILE	0	0.000	0.003	18.206	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	2378	ILE	0	-0.001	-0.017	14.490	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	2379	ASP	-1	-0.768	-0.872	12.954	0.113	0.113	0.000	0.000	0.000	0.000
172	A	2380	PRO	0	-0.021	-0.024	13.606	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	2381	LYS	1	0.910	0.973	13.572	-0.239	-0.239	0.000	0.000	0.000	0.000
174	A	2382	GLU	-1	-0.881	-0.948	9.448	0.420	0.420	0.000	0.000	0.000	0.000
175	A	2383	SER	0	-0.017	-0.008	8.710	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	2384	HIS	1	0.784	0.869	8.650	0.090	0.090	0.000	0.000	0.000	0.000
177	A	2385	ARG	1	0.813	0.922	11.312	0.298	0.298	0.000	0.000	0.000	0.000
178	A	2386	LEU	0	0.014	0.013	13.373	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	2387	PRO	0	0.016	0.023	15.369	0.004	0.004	0.000	0.000	0.000	0.000
180	A	2388	VAL	0	0.051	0.015	18.567	0.018	0.018	0.000	0.000	0.000	0.000
181	A	2389	ASP	-1	-0.774	-0.884	20.829	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	2390	ILE	0	-0.032	-0.006	15.783	0.022	0.022	0.000	0.000	0.000	0.000
183	A	2391	ALA	0	0.020	0.014	19.168	0.018	0.018	0.000	0.000	0.000	0.000
184	A	2392	TYR	0	-0.005	0.013	20.006	0.010	0.010	0.000	0.000	0.000	0.000
185	A	2393	LYS	1	0.782	0.868	20.334	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	2394	ARG	1	0.758	0.855	12.164	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	2395	GLY	0	-0.001	0.016	20.229	0.007	0.007	0.000	0.000	0.000	0.000
188	A	2396	TYR	0	-0.123	-0.086	15.950	0.006	0.006	0.000	0.000	0.000	0.000
189	A	2397	PHE	0	0.023	-0.009	21.985	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	2398	ASN	0	0.018	-0.008	24.622	0.005	0.005	0.000	0.000	0.000	0.000
191	A	2399	GLU	-1	-0.858	-0.944	27.576	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	2400	GLU	-1	-0.914	-0.954	30.181	0.008	0.008	0.000	0.000	0.000	0.000
193	A	2401	LEU	0	-0.036	-0.015	27.725	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	2402	SER	0	-0.037	-0.022	27.831	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	2403	GLU	-1	-0.919	-0.958	29.846	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	2404	ILE	0	-0.009	0.004	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2405	LEU	0	-0.046	-0.025	27.832	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	2406	SER	0	-0.045	-0.036	32.106	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	2407	ASP	-1	-0.987	-0.977	33.460	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	2408	PRO	0	-0.038	0.007	35.057	0.003	0.003	0.000	0.000	0.000	0.000
201	A	2409	SER	0	0.011	-0.044	36.786	0.001	0.001	0.000	0.000	0.000	0.000
202	A	2410	ASP	-1	-0.953	-0.985	39.202	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	2411	ASP	-1	-0.911	-0.932	38.501	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	2412	THR	0	-0.073	-0.034	33.313	0.001	0.001	0.000	0.000	0.000	0.000
205	A	2413	LYS	1	0.887	0.949	35.031	0.021	0.021	0.000	0.000	0.000	0.000
206	A	2414	GLY	0	-0.038	-0.045	34.334	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2415	PHE	0	-0.054	0.004	29.375	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2416	PHE	0	-0.016	-0.007	35.089	0.001	0.001	0.000	0.000	0.000	0.000
209	A	2417	ASP	-1	-0.812	-0.922	37.322	-0.059	-0.059	0.000	0.000	0.000	0.000
210	A	2418	PRO	0	-0.072	-0.063	37.687	0.003	0.003	0.000	0.000	0.000	0.000
211	A	2419	ASN	0	-0.034	-0.014	39.374	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2420	THR	0	-0.030	-0.013	41.348	0.002	0.002	0.000	0.000	0.000	0.000
213	A	2421	GLU	-1	-0.978	-0.970	42.852	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	2422	GLU	-1	-0.785	-0.879	40.757	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	2423	ASN	0	-0.068	-0.046	39.186	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2424	LEU	0	-0.033	0.001	35.282	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2425	THR	0	0.103	0.041	31.722	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2426	TYR	0	0.006	-0.017	25.823	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	2427	LEU	0	-0.025	-0.010	27.679	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	2428	GLN	0	0.067	0.036	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2429	LEU	0	0.061	0.031	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	2430	LYS	1	0.851	0.904	23.906	0.153	0.153	0.000	0.000	0.000	0.000
223	A	2431	GLU	-1	-0.959	-0.970	30.499	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	2432	ARG	1	0.749	0.888	32.284	0.058	0.058	0.000	0.000	0.000	0.000
225	A	2433	CYS	0	-0.127	-0.054	31.035	0.003	0.003	0.000	0.000	0.000	0.000
226	A	2434	ILE	0	0.020	0.019	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	2435	LYS	1	0.857	0.922	26.328	0.168	0.168	0.000	0.000	0.000	0.000
228	A	2436	ASP	-1	-0.677	-0.804	28.583	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	2437	GLU	-1	-0.948	-0.972	28.107	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	2438	GLU	-1	-0.889	-0.930	27.556	-0.146	-0.146	0.000	0.000	0.000	0.000
231	A	2439	THR	0	-0.079	-0.056	24.903	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	2440	GLY	0	-0.048	-0.027	23.825	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	2441	LEU	0	-0.048	-0.029	22.631	0.000	0.000	0.000	0.000	0.000	0.000
234	A	2442	CYS	0	-0.056	-0.025	25.709	0.007	0.007	0.000	0.000	0.000	0.000
235	A	2443	LEU	0	-0.022	-0.017	28.183	0.004	0.004	0.000	0.000	0.000	0.000
236	A	2444	LEU	0	0.069	0.024	31.331	0.003	0.003	0.000	0.000	0.000	0.000
237	A	2445	PRO	0	0.020	0.020	34.097	0.003	0.003	0.000	0.000	0.000	0.000
238	A	2446	LEU	0	0.023	0.012	37.516	0.004	0.004	0.000	0.000	0.000	0.000
239	A	2447	LYS	1	0.828	0.893	40.354	0.054	0.054	0.000	0.000	0.000	0.000
240	A	2448	GLU	-1	-0.916	-0.939	43.783	-0.036	-0.036	0.000	0.000	0.000	0.000

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