FMO DATABASE

FMODB ID: LNK49

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2957142.709767
FMO2-HF: Nuclear repulsion	2864341.426992
FMO2-HF: Total energy	-92801.282775
FMO2-MP2: Total energy	-93074.280125

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.
-16.484	-13.591	13.683	-7.52	-9.057	-0.024

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 : -0.051

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	-0.027	-0.027	3.881	2.063	3.218	-0.011	-0.541	-0.603	0.001
4	A	2212	GLY	0	0.056	0.043	6.553	-0.238	-0.238	0.000	0.000	0.000	0.000
5	A	2213	ILE	0	-0.052	-0.015	8.203	0.058	0.058	0.000	0.000	0.000	0.000
6	A	2214	ARG	1	0.764	0.861	10.596	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	2215	GLN	0	0.009	0.014	7.486	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	2216	PRO	0	0.031	0.012	3.383	-1.053	-0.351	0.143	-0.372	-0.473	0.003
9	A	2217	VAL	0	0.003	0.015	2.933	-1.194	0.145	0.149	-0.565	-0.923	0.000
10	A	2218	THR	0	0.005	0.005	1.917	-9.103	-11.529	11.652	-5.058	-4.168	-0.038
11	A	2219	VAL	0	0.031	0.004	2.684	-4.192	-2.771	1.244	-0.625	-2.040	0.011
12	A	2220	THR	0	-0.003	-0.006	4.356	-0.846	-0.755	0.000	-0.021	-0.070	0.000
13	A	2221	GLU	-1	-0.618	-0.759	6.662	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	2222	LEU	0	0.000	0.015	4.625	-0.324	-0.275	-0.001	-0.003	-0.045	0.000
15	A	2223	VAL	0	-0.062	-0.025	8.179	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	2224	ASP	-1	-0.895	-0.951	10.641	0.471	0.471	0.000	0.000	0.000	0.000
17	A	2225	SER	0	-0.068	-0.043	10.919	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	2226	GLY	0	-0.023	-0.016	12.923	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	2227	ILE	0	-0.052	-0.015	10.215	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	2228	LEU	0	-0.033	-0.015	6.866	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	2229	ARG	1	0.878	0.922	11.133	0.213	0.213	0.000	0.000	0.000	0.000
22	A	2230	PRO	0	0.071	0.019	12.292	0.015	0.015	0.000	0.000	0.000	0.000
23	A	2231	SER	0	-0.014	-0.006	13.409	0.038	0.038	0.000	0.000	0.000	0.000
24	A	2232	THR	0	-0.025	-0.023	9.284	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	2233	VAL	0	0.017	0.013	7.345	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	2234	ASN	0	0.003	-0.007	9.723	0.047	0.047	0.000	0.000	0.000	0.000
27	A	2235	GLU	-1	-0.775	-0.861	12.055	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	2236	LEU	0	0.010	0.017	5.171	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	2237	GLU	-1	-1.005	-0.975	9.067	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	2238	SER	0	-0.053	-0.036	10.978	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	2239	GLY	0	0.007	-0.019	12.787	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	2240	GLN	0	-0.117	-0.063	15.190	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	2241	ILE	0	-0.048	-0.032	9.930	0.008	0.008	0.000	0.000	0.000	0.000
34	A	2242	SER	0	-0.007	-0.028	10.818	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	2243	TYR	0	0.061	0.011	2.413	-1.008	-0.446	0.507	-0.335	-0.735	-0.001
36	A	2244	ASP	-1	-0.883	-0.940	7.598	-1.391	-1.391	0.000	0.000	0.000	0.000
37	A	2245	GLU	-1	-0.861	-0.890	9.821	-0.465	-0.465	0.000	0.000	0.000	0.000
38	A	2246	VAL	0	-0.055	-0.025	7.393	0.122	0.122	0.000	0.000	0.000	0.000
39	A	2247	GLY	0	0.010	-0.007	8.250	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	2248	GLU	-1	-0.837	-0.903	8.949	-0.403	-0.403	0.000	0.000	0.000	0.000
41	A	2249	ARG	1	0.872	0.942	12.324	0.538	0.538	0.000	0.000	0.000	0.000
42	A	2250	ILE	0	0.001	0.011	7.008	0.108	0.108	0.000	0.000	0.000	0.000
43	A	2251	LYS	1	0.890	0.937	11.150	0.492	0.492	0.000	0.000	0.000	0.000
44	A	2252	ASP	-1	-0.906	-0.965	12.522	-0.335	-0.335	0.000	0.000	0.000	0.000
45	A	2253	PHE	0	0.031	0.003	11.481	0.070	0.070	0.000	0.000	0.000	0.000
46	A	2254	LEU	0	-0.043	-0.014	6.935	0.018	0.018	0.000	0.000	0.000	0.000
47	A	2255	GLN	0	-0.006	-0.012	10.016	0.222	0.222	0.000	0.000	0.000	0.000
48	A	2256	GLY	0	0.021	0.023	12.977	0.084	0.084	0.000	0.000	0.000	0.000
49	A	2257	SER	0	-0.033	-0.004	16.282	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	2258	SER	0	-0.017	-0.028	19.515	0.015	0.015	0.000	0.000	0.000	0.000
51	A	2259	CYS	0	0.011	0.018	22.046	0.008	0.008	0.000	0.000	0.000	0.000
52	A	2260	ILE	0	0.038	0.022	23.744	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	2261	ALA	0	0.019	0.020	25.137	0.008	0.008	0.000	0.000	0.000	0.000
54	A	2262	GLY	0	0.017	-0.017	26.506	0.006	0.006	0.000	0.000	0.000	0.000
55	A	2263	ILE	0	-0.031	-0.002	30.133	0.000	0.000	0.000	0.000	0.000	0.000
56	A	2264	TYR	0	0.048	0.026	33.803	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	2265	ASN	0	0.028	0.026	36.087	0.004	0.004	0.000	0.000	0.000	0.000
58	A	2266	GLU	-1	-0.818	-0.899	39.950	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	2267	THR	0	-0.030	-0.028	42.700	0.000	0.000	0.000	0.000	0.000	0.000
60	A	2268	THR	0	-0.039	-0.036	41.331	0.000	0.000	0.000	0.000	0.000	0.000
61	A	2269	LYS	1	0.802	0.895	40.161	0.056	0.056	0.000	0.000	0.000	0.000
62	A	2270	GLN	0	-0.023	0.002	37.467	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	2271	LYS	1	0.825	0.886	30.466	0.113	0.113	0.000	0.000	0.000	0.000
64	A	2272	LEU	0	-0.006	-0.005	33.470	0.002	0.002	0.000	0.000	0.000	0.000
65	A	2273	GLY	0	0.103	0.044	30.224	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	2274	ILE	0	-0.014	0.000	29.665	0.005	0.005	0.000	0.000	0.000	0.000
67	A	2275	TYR	0	-0.013	-0.036	31.691	0.004	0.004	0.000	0.000	0.000	0.000
68	A	2276	GLU	-1	-0.810	-0.895	33.412	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	2277	ALA	0	0.024	0.017	35.136	0.002	0.002	0.000	0.000	0.000	0.000
70	A	2278	MET	0	-0.020	0.003	35.981	0.003	0.003	0.000	0.000	0.000	0.000
71	A	2279	LYS	1	0.763	0.879	35.337	0.035	0.035	0.000	0.000	0.000	0.000
72	A	2280	ILE	0	-0.043	-0.018	39.541	0.001	0.001	0.000	0.000	0.000	0.000
73	A	2281	GLY	0	-0.024	-0.008	41.675	0.000	0.000	0.000	0.000	0.000	0.000
74	A	2282	LEU	0	-0.030	0.002	38.239	0.000	0.000	0.000	0.000	0.000	0.000
75	A	2283	VAL	0	0.018	-0.002	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	2284	ARG	1	0.829	0.918	39.872	0.029	0.029	0.000	0.000	0.000	0.000
77	A	2285	PRO	0	0.044	-0.009	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	2286	GLY	0	-0.007	0.002	37.068	0.000	0.000	0.000	0.000	0.000	0.000
79	A	2287	THR	0	0.079	0.028	36.255	0.001	0.001	0.000	0.000	0.000	0.000
80	A	2288	ALA	0	-0.035	-0.009	34.372	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	2289	LEU	0	-0.003	-0.012	31.793	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	2290	GLU	-1	-0.822	-0.906	31.068	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	2291	LEU	0	0.022	0.009	29.303	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2292	LEU	0	-0.009	-0.002	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	2293	GLU	-1	-0.817	-0.922	26.469	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	2294	ALA	0	0.049	0.025	25.500	0.003	0.003	0.000	0.000	0.000	0.000
87	A	2295	GLN	0	-0.043	-0.013	23.245	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	2296	ALA	0	0.009	0.000	21.721	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	2297	ALA	0	-0.013	-0.004	20.968	0.006	0.006	0.000	0.000	0.000	0.000
90	A	2298	THR	0	-0.031	-0.042	19.296	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	2299	GLY	0	0.001	0.007	16.943	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	2300	PHE	0	-0.064	-0.033	13.713	0.011	0.011	0.000	0.000	0.000	0.000
93	A	2301	ILE	0	0.014	0.023	19.859	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	2302	VAL	0	-0.050	-0.031	21.998	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	2303	ASP	-1	-0.805	-0.901	24.346	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	2304	PRO	0	-0.012	-0.006	26.177	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	2305	VAL	0	-0.065	-0.029	27.915	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	2306	SER	0	-0.039	-0.032	26.246	0.000	0.000	0.000	0.000	0.000	0.000
99	A	2307	ASN	0	-0.020	-0.004	22.817	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	2308	LEU	0	-0.028	0.000	22.051	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	2309	ARG	1	0.930	0.945	14.917	0.281	0.281	0.000	0.000	0.000	0.000
102	A	2310	LEU	0	-0.034	-0.017	18.897	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	2311	PRO	0	0.065	0.032	17.464	0.001	0.001	0.000	0.000	0.000	0.000
104	A	2312	VAL	0	0.018	0.018	20.201	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	2313	GLU	-1	-0.801	-0.901	22.950	0.032	0.032	0.000	0.000	0.000	0.000
106	A	2314	GLU	-1	-0.873	-0.920	22.001	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	2315	ALA	0	0.020	0.006	23.929	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	2316	TYR	0	0.010	0.006	25.697	0.000	0.000	0.000	0.000	0.000	0.000
109	A	2317	LYS	1	0.803	0.892	25.980	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	2318	ARG	1	0.861	0.925	25.392	0.050	0.050	0.000	0.000	0.000	0.000
111	A	2319	GLY	0	-0.004	0.011	28.841	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	2320	LEU	0	-0.026	-0.009	26.181	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	2321	VAL	0	-0.019	-0.024	27.893	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	2322	GLY	0	0.037	0.032	30.744	0.003	0.003	0.000	0.000	0.000	0.000
115	A	2323	ILE	0	-0.044	-0.047	32.528	0.003	0.003	0.000	0.000	0.000	0.000
116	A	2324	GLU	-1	-0.817	-0.878	34.561	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	2325	PHE	0	0.007	-0.014	31.737	0.003	0.003	0.000	0.000	0.000	0.000
118	A	2326	LYS	1	0.861	0.933	28.549	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	2327	GLU	-1	-0.877	-0.936	28.938	0.036	0.036	0.000	0.000	0.000	0.000
120	A	2328	LYS	1	0.862	0.930	29.737	0.001	0.001	0.000	0.000	0.000	0.000
121	A	2329	LEU	0	0.029	0.018	26.502	0.001	0.001	0.000	0.000	0.000	0.000
122	A	2330	LEU	0	0.013	0.007	24.984	0.001	0.001	0.000	0.000	0.000	0.000
123	A	2331	SER	0	-0.053	-0.023	25.420	0.014	0.014	0.000	0.000	0.000	0.000
124	A	2332	ALA	0	0.010	0.022	25.343	0.004	0.004	0.000	0.000	0.000	0.000
125	A	2333	GLU	-1	-0.779	-0.895	19.544	0.023	0.023	0.000	0.000	0.000	0.000
126	A	2334	ARG	1	0.881	0.927	20.080	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	2335	ALA	0	-0.026	0.002	21.103	0.011	0.011	0.000	0.000	0.000	0.000
128	A	2336	VAL	0	-0.051	-0.011	15.558	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	2337	THR	0	-0.013	-0.019	15.911	0.012	0.012	0.000	0.000	0.000	0.000
130	A	2338	GLY	0	-0.010	0.018	17.210	0.027	0.027	0.000	0.000	0.000	0.000
131	A	2339	TYR	0	-0.044	-0.039	19.649	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	2340	ASN	0	-0.022	-0.013	22.453	0.022	0.022	0.000	0.000	0.000	0.000
133	A	2341	ASP	-1	-0.774	-0.880	24.725	0.085	0.085	0.000	0.000	0.000	0.000
134	A	2342	PRO	0	-0.034	-0.028	26.752	0.004	0.004	0.000	0.000	0.000	0.000
135	A	2343	GLU	-1	-0.846	-0.895	29.826	0.099	0.099	0.000	0.000	0.000	0.000
136	A	2344	THR	0	-0.066	-0.058	25.438	0.008	0.008	0.000	0.000	0.000	0.000
137	A	2345	GLY	0	-0.050	0.004	25.710	0.012	0.012	0.000	0.000	0.000	0.000
138	A	2346	ASN	0	-0.048	-0.042	20.942	0.032	0.032	0.000	0.000	0.000	0.000
139	A	2347	ILE	0	-0.010	0.004	16.856	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	2348	ILE	0	-0.013	0.006	19.752	0.008	0.008	0.000	0.000	0.000	0.000
141	A	2349	SER	0	0.036	0.000	19.901	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	2350	LEU	0	0.031	0.016	21.111	0.001	0.001	0.000	0.000	0.000	0.000
143	A	2351	PHE	0	0.051	0.037	23.353	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	2352	GLN	0	0.049	0.015	21.734	0.004	0.004	0.000	0.000	0.000	0.000
145	A	2353	ALA	0	0.003	0.003	25.313	0.000	0.000	0.000	0.000	0.000	0.000
146	A	2354	MET	0	-0.050	-0.004	27.145	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	2355	ASN	0	-0.065	-0.032	27.715	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	2356	LYS	1	0.792	0.872	28.129	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	2357	GLU	-1	-0.960	-0.970	31.377	0.036	0.036	0.000	0.000	0.000	0.000
150	A	2358	LEU	0	-0.042	-0.017	27.951	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	2359	ILE	0	-0.059	-0.033	27.135	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	2360	GLU	-1	-0.851	-0.906	31.789	0.009	0.009	0.000	0.000	0.000	0.000
153	A	2361	LYS	1	1.010	0.977	31.913	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	2362	GLY	0	0.066	0.054	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	2363	HIS	0	-0.018	-0.011	29.672	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	2364	GLY	0	0.021	-0.009	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	2365	ILE	0	0.013	-0.004	27.622	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	2366	ARG	1	0.854	0.921	28.340	0.008	0.008	0.000	0.000	0.000	0.000
159	A	2367	LEU	0	-0.051	-0.020	24.752	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	2368	LEU	0	-0.014	-0.008	23.008	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	2369	GLU	-1	-0.786	-0.900	24.084	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	2370	ALA	0	0.023	0.018	24.542	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	2371	GLN	0	-0.035	-0.004	19.725	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	2372	ILE	0	0.018	0.009	20.691	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	2373	ALA	0	0.012	0.012	22.536	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	2374	THR	0	-0.047	-0.045	20.061	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	2375	GLY	0	0.011	0.013	17.918	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	2376	GLY	0	-0.005	0.017	18.148	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	2377	ILE	0	-0.001	-0.002	17.506	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	2378	ILE	0	-0.011	-0.016	14.039	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	2379	ASP	-1	-0.743	-0.862	12.371	0.183	0.183	0.000	0.000	0.000	0.000
172	A	2380	PRO	0	-0.020	-0.016	13.306	0.013	0.013	0.000	0.000	0.000	0.000
173	A	2381	LYS	1	0.861	0.958	13.412	-0.274	-0.274	0.000	0.000	0.000	0.000
174	A	2382	GLU	-1	-0.866	-0.948	8.979	0.592	0.592	0.000	0.000	0.000	0.000
175	A	2383	SER	0	-0.010	-0.011	8.369	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	2384	HIS	1	0.784	0.879	7.894	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	2385	ARG	1	0.820	0.914	10.803	0.259	0.259	0.000	0.000	0.000	0.000
178	A	2386	LEU	0	-0.009	0.005	12.979	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	2387	PRO	0	0.027	0.020	14.871	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	2388	VAL	0	0.042	0.022	18.126	0.021	0.021	0.000	0.000	0.000	0.000
181	A	2389	ASP	-1	-0.766	-0.882	20.616	0.019	0.019	0.000	0.000	0.000	0.000
182	A	2390	ILE	0	-0.048	-0.007	15.373	0.023	0.023	0.000	0.000	0.000	0.000
183	A	2391	ALA	0	0.022	0.007	18.777	0.021	0.021	0.000	0.000	0.000	0.000
184	A	2392	TYR	0	-0.024	0.002	19.563	0.010	0.010	0.000	0.000	0.000	0.000
185	A	2393	LYS	1	0.791	0.871	19.898	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	2394	ARG	1	0.765	0.849	11.697	-0.180	-0.180	0.000	0.000	0.000	0.000
187	A	2395	GLY	0	-0.004	0.013	19.532	0.008	0.008	0.000	0.000	0.000	0.000
188	A	2396	TYR	0	-0.117	-0.088	15.385	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2397	PHE	0	0.001	-0.016	21.550	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	2398	ASN	0	0.035	0.000	24.136	0.005	0.005	0.000	0.000	0.000	0.000
191	A	2399	GLU	-1	-0.869	-0.932	27.291	0.015	0.015	0.000	0.000	0.000	0.000
192	A	2400	GLU	-1	-0.867	-0.930	29.880	0.020	0.020	0.000	0.000	0.000	0.000
193	A	2401	LEU	0	-0.038	-0.019	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	2402	SER	0	-0.027	-0.022	27.168	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	2403	GLU	-1	-0.933	-0.961	29.401	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	2404	ILE	0	0.013	0.004	32.623	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	2405	LEU	0	-0.036	-0.023	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	2406	SER	0	-0.126	-0.060	31.636	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	2407	ASP	-1	-0.952	-0.972	33.257	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	2408	PRO	0	-0.064	-0.015	34.585	0.003	0.003	0.000	0.000	0.000	0.000
201	A	2409	SER	0	0.031	-0.028	36.393	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	2410	ASP	-1	-0.949	-0.997	38.772	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	2411	ASP	-1	-0.933	-0.930	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	2412	THR	0	-0.020	-0.014	32.986	0.001	0.001	0.000	0.000	0.000	0.000
205	A	2413	LYS	1	0.846	0.953	34.464	0.011	0.011	0.000	0.000	0.000	0.000
206	A	2414	GLY	0	-0.002	-0.012	33.970	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2415	PHE	0	-0.047	-0.016	28.967	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2416	PHE	0	0.049	0.016	34.647	0.001	0.001	0.000	0.000	0.000	0.000
209	A	2417	ASP	-1	-0.772	-0.887	36.489	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	2418	PRO	0	-0.067	-0.058	37.623	0.002	0.002	0.000	0.000	0.000	0.000
211	A	2419	ASN	0	-0.084	-0.039	38.616	0.002	0.002	0.000	0.000	0.000	0.000
212	A	2420	THR	0	-0.022	-0.020	41.409	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2421	GLU	-1	-0.884	-0.919	43.197	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	2422	GLU	-1	-0.795	-0.869	40.016	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	2423	ASN	0	-0.075	-0.039	38.811	0.002	0.002	0.000	0.000	0.000	0.000
216	A	2424	LEU	0	-0.039	-0.004	34.906	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2425	THR	0	0.099	0.030	31.376	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2426	TYR	0	-0.001	-0.017	25.442	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	2427	LEU	0	-0.017	-0.012	27.263	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	2428	GLN	0	0.062	0.041	29.554	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2429	LEU	0	0.031	0.016	31.877	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	2430	LYS	1	0.839	0.906	23.379	0.136	0.136	0.000	0.000	0.000	0.000
223	A	2431	GLU	-1	-0.912	-0.942	30.091	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	2432	ARG	1	0.739	0.856	32.404	0.049	0.049	0.000	0.000	0.000	0.000
225	A	2433	CYS	0	-0.119	-0.042	30.526	0.002	0.002	0.000	0.000	0.000	0.000
226	A	2434	ILE	0	0.017	0.013	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	2435	LYS	1	0.831	0.899	25.993	0.147	0.147	0.000	0.000	0.000	0.000
228	A	2436	ASP	-1	-0.698	-0.806	28.225	-0.130	-0.130	0.000	0.000	0.000	0.000
229	A	2437	GLU	-1	-0.955	-0.989	27.960	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	2438	GLU	-1	-0.906	-0.934	27.773	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	2439	THR	0	-0.083	-0.063	24.561	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	2440	GLY	0	-0.021	-0.006	23.447	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	2441	LEU	0	-0.030	-0.012	22.487	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2442	CYS	0	-0.047	-0.020	25.568	0.008	0.008	0.000	0.000	0.000	0.000
235	A	2443	LEU	0	-0.014	-0.012	27.845	0.005	0.005	0.000	0.000	0.000	0.000
236	A	2444	LEU	0	0.080	0.032	30.976	0.001	0.001	0.000	0.000	0.000	0.000
237	A	2445	PRO	0	0.004	0.013	33.719	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2446	LEU	0	0.052	0.027	37.104	0.004	0.004	0.000	0.000	0.000	0.000
239	A	2447	LYS	1	0.808	0.888	39.974	0.046	0.046	0.000	0.000	0.000	0.000
240	A	2448	GLU	-1	-0.905	-0.929	43.510	-0.029	-0.029	0.000	0.000	0.000	0.000

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