FMO DATABASE

FMODB ID: JQ5G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2940759.141673
FMO2-HF: Nuclear repulsion	2847961.526484
FMO2-HF: Total energy	-92797.615188
FMO2-MP2: Total energy	-93070.911004

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.
-16.587	-10.72	6.396	-5.65	-6.614	-0.036

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 : -0.057 / 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	0.011	0.002	3.734	-2.526	-0.658	-0.008	-1.039	-0.822	0.004
4	A	2212	GLY	0	0.036	0.033	6.376	0.574	0.574	0.000	0.000	0.000	0.000
5	A	2213	ILE	0	-0.053	-0.010	8.233	0.243	0.243	0.000	0.000	0.000	0.000
6	A	2214	ARG	1	0.765	0.876	11.081	1.076	1.076	0.000	0.000	0.000	0.000
7	A	2215	GLN	0	-0.002	-0.008	7.676	0.013	0.013	0.000	0.000	0.000	0.000
8	A	2216	PRO	0	-0.001	-0.001	3.000	-0.511	-0.123	0.061	-0.143	-0.306	-0.001
9	A	2217	VAL	0	0.026	0.015	3.522	0.218	0.968	0.020	-0.235	-0.535	-0.001
10	A	2218	THR	0	-0.004	0.013	2.132	-9.028	-7.471	4.342	-3.135	-2.763	-0.037
11	A	2219	VAL	0	0.065	0.012	2.695	-2.184	-1.243	0.222	-0.283	-0.880	0.001
12	A	2220	THR	0	-0.034	-0.028	4.573	-0.480	-0.412	-0.001	-0.010	-0.057	0.000
13	A	2221	GLU	-1	-0.649	-0.842	6.464	-0.711	-0.711	0.000	0.000	0.000	0.000
14	A	2222	LEU	0	0.000	0.012	5.322	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	2223	VAL	0	-0.046	-0.020	8.678	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	2224	ASP	-1	-0.901	-0.958	10.753	0.459	0.459	0.000	0.000	0.000	0.000
17	A	2225	SER	0	-0.081	-0.048	11.246	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	2226	GLY	0	-0.025	0.004	13.273	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	2227	ILE	0	-0.045	-0.011	10.874	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	2228	LEU	0	-0.029	-0.008	6.827	0.023	0.023	0.000	0.000	0.000	0.000
21	A	2229	ARG	1	0.952	0.963	11.257	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	2230	PRO	0	0.059	0.013	12.577	0.082	0.082	0.000	0.000	0.000	0.000
23	A	2231	SER	0	-0.001	-0.002	13.459	0.103	0.103	0.000	0.000	0.000	0.000
24	A	2232	THR	0	0.004	-0.019	10.257	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	2233	VAL	0	0.041	0.048	7.921	0.024	0.024	0.000	0.000	0.000	0.000
26	A	2234	ASN	0	0.035	0.003	9.891	0.403	0.403	0.000	0.000	0.000	0.000
27	A	2235	GLU	-1	-0.896	-0.940	12.228	0.313	0.313	0.000	0.000	0.000	0.000
28	A	2236	LEU	0	-0.030	-0.019	5.488	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	2237	GLU	-1	-1.002	-0.979	8.961	1.225	1.225	0.000	0.000	0.000	0.000
30	A	2238	SER	0	-0.048	-0.010	10.955	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	2239	GLY	0	-0.007	-0.011	12.950	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	2240	GLN	0	-0.146	-0.095	14.278	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	2241	ILE	0	0.011	0.017	9.909	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	2242	SER	0	0.032	0.021	10.523	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	2243	TYR	0	0.059	-0.006	2.093	-1.418	-1.123	1.760	-0.805	-1.251	-0.002
36	A	2244	ASP	-1	-0.926	-0.961	7.455	-1.385	-1.385	0.000	0.000	0.000	0.000
37	A	2245	GLU	-1	-0.908	-0.956	9.908	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	2246	VAL	0	0.004	0.010	7.630	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	2247	GLY	0	-0.001	-0.011	8.347	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	2248	GLU	-1	-0.923	-0.959	8.862	-0.761	-0.761	0.000	0.000	0.000	0.000
41	A	2249	ARG	1	0.885	0.962	11.981	0.216	0.216	0.000	0.000	0.000	0.000
42	A	2250	ILE	0	-0.051	-0.023	7.106	0.100	0.100	0.000	0.000	0.000	0.000
43	A	2251	LYS	1	0.944	0.972	11.216	0.678	0.678	0.000	0.000	0.000	0.000
44	A	2252	ASP	-1	-0.902	-0.965	12.790	-0.774	-0.774	0.000	0.000	0.000	0.000
45	A	2253	PHE	0	0.003	0.000	11.833	0.041	0.041	0.000	0.000	0.000	0.000
46	A	2254	LEU	0	-0.054	-0.009	7.497	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	2255	GLN	0	0.014	-0.016	10.309	0.164	0.164	0.000	0.000	0.000	0.000
48	A	2256	GLY	0	0.005	0.021	13.159	0.122	0.122	0.000	0.000	0.000	0.000
49	A	2257	SER	0	-0.046	-0.015	16.307	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	2258	SER	0	0.029	0.011	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	2259	CYS	0	-0.005	-0.005	22.266	0.024	0.024	0.000	0.000	0.000	0.000
52	A	2260	ILE	0	0.019	0.006	24.483	0.008	0.008	0.000	0.000	0.000	0.000
53	A	2261	ALA	0	0.010	0.004	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	2262	GLY	0	0.027	-0.012	26.988	0.000	0.000	0.000	0.000	0.000	0.000
55	A	2263	ILE	0	-0.040	-0.014	30.581	0.007	0.007	0.000	0.000	0.000	0.000
56	A	2264	TYR	0	0.084	0.041	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	2265	ASN	0	0.022	0.029	36.416	0.003	0.003	0.000	0.000	0.000	0.000
58	A	2266	GLU	-1	-0.877	-0.957	40.157	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	2267	THR	0	-0.075	-0.042	42.527	0.004	0.004	0.000	0.000	0.000	0.000
60	A	2268	THR	0	-0.050	-0.032	41.443	0.003	0.003	0.000	0.000	0.000	0.000
61	A	2269	LYS	1	0.887	0.959	40.422	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	0.288	0.288	0.000	0.000	0.000	0.000
64	A	2272	LEU	0	-0.018	-0.024	33.758	0.001	0.001	0.000	0.000	0.000	0.000
65	A	2273	GLY	0	0.085	0.047	30.631	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	2274	ILE	0	0.018	0.006	30.197	0.019	0.019	0.000	0.000	0.000	0.000
67	A	2275	TYR	0	-0.028	-0.025	31.944	0.018	0.018	0.000	0.000	0.000	0.000
68	A	2276	GLU	-1	-0.856	-0.932	33.742	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	2277	ALA	0	0.033	0.019	35.593	0.014	0.014	0.000	0.000	0.000	0.000
70	A	2278	MET	0	0.015	0.003	36.462	0.010	0.010	0.000	0.000	0.000	0.000
71	A	2279	LYS	1	0.779	0.909	35.318	0.231	0.231	0.000	0.000	0.000	0.000
72	A	2280	ILE	0	-0.031	-0.014	39.395	0.009	0.009	0.000	0.000	0.000	0.000
73	A	2281	GLY	0	-0.046	-0.004	41.878	0.007	0.007	0.000	0.000	0.000	0.000
74	A	2282	LEU	0	0.001	0.008	39.657	0.003	0.003	0.000	0.000	0.000	0.000
75	A	2283	VAL	0	-0.016	-0.010	36.750	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	2284	ARG	1	0.881	0.937	39.333	0.171	0.171	0.000	0.000	0.000	0.000
77	A	2285	PRO	0	0.077	-0.004	38.674	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	2286	GLY	0	-0.016	0.001	37.562	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	2287	THR	0	0.135	0.071	36.608	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	2288	ALA	0	-0.022	0.000	34.589	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	2289	LEU	0	0.003	-0.014	32.560	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	2290	GLU	-1	-0.837	-0.900	31.399	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	2291	LEU	0	0.000	-0.002	29.817	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	2292	LEU	0	-0.008	-0.009	28.124	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	2293	GLU	-1	-0.962	-0.975	27.122	-0.285	-0.285	0.000	0.000	0.000	0.000
86	A	2294	ALA	0	0.016	0.000	25.754	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	2295	GLN	0	-0.028	0.002	23.933	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	2296	ALA	0	0.038	0.022	22.195	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	2297	ALA	0	-0.037	-0.007	21.126	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	2298	THR	0	-0.022	-0.036	19.565	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	2299	GLY	0	-0.031	-0.014	17.251	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	2300	PHE	0	-0.051	-0.024	14.014	0.001	0.001	0.000	0.000	0.000	0.000
93	A	2301	ILE	0	0.028	0.024	19.925	0.032	0.032	0.000	0.000	0.000	0.000
94	A	2302	VAL	0	-0.028	-0.032	22.258	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	2303	ASP	-1	-0.869	-0.938	24.591	-0.314	-0.314	0.000	0.000	0.000	0.000
96	A	2304	PRO	0	-0.004	0.002	26.494	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	2305	VAL	0	-0.047	-0.022	28.126	0.005	0.005	0.000	0.000	0.000	0.000
98	A	2306	SER	0	-0.030	-0.006	26.709	0.005	0.005	0.000	0.000	0.000	0.000
99	A	2307	ASN	0	-0.002	-0.006	22.924	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	2308	LEU	0	-0.033	-0.006	21.759	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	2309	ARG	1	0.972	0.981	15.351	0.993	0.993	0.000	0.000	0.000	0.000
102	A	2310	LEU	0	-0.026	-0.023	18.782	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	2311	PRO	0	0.052	0.033	17.365	0.040	0.040	0.000	0.000	0.000	0.000
104	A	2312	VAL	0	0.063	0.048	20.054	0.040	0.040	0.000	0.000	0.000	0.000
105	A	2313	GLU	-1	-0.876	-0.946	22.231	-0.313	-0.313	0.000	0.000	0.000	0.000
106	A	2314	GLU	-1	-0.936	-0.959	20.541	-0.444	-0.444	0.000	0.000	0.000	0.000
107	A	2315	ALA	0	0.029	0.003	23.258	0.033	0.033	0.000	0.000	0.000	0.000
108	A	2316	TYR	0	-0.008	-0.016	25.303	0.033	0.033	0.000	0.000	0.000	0.000
109	A	2317	LYS	1	0.884	0.952	26.100	0.330	0.330	0.000	0.000	0.000	0.000
110	A	2318	ARG	1	0.932	0.968	25.077	0.395	0.395	0.000	0.000	0.000	0.000
111	A	2319	GLY	0	0.004	0.020	28.313	0.009	0.009	0.000	0.000	0.000	0.000
112	A	2320	LEU	0	-0.016	-0.007	25.757	0.010	0.010	0.000	0.000	0.000	0.000
113	A	2321	VAL	0	-0.022	-0.015	28.015	0.004	0.004	0.000	0.000	0.000	0.000
114	A	2322	GLY	0	0.026	0.013	30.709	0.004	0.004	0.000	0.000	0.000	0.000
115	A	2323	ILE	0	-0.054	-0.043	32.592	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	2324	GLU	-1	-0.831	-0.927	34.373	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	2325	PHE	0	0.009	0.006	31.913	0.002	0.002	0.000	0.000	0.000	0.000
118	A	2326	LYS	1	0.841	0.914	27.791	0.295	0.295	0.000	0.000	0.000	0.000
119	A	2327	GLU	-1	-0.906	-0.945	28.830	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	2328	LYS	1	0.956	0.976	29.933	0.202	0.202	0.000	0.000	0.000	0.000
121	A	2329	LEU	0	0.003	-0.006	26.743	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	2330	LEU	0	0.031	0.020	24.389	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	2331	SER	0	-0.111	-0.052	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	2332	ALA	0	0.063	0.022	25.521	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	2333	GLU	-1	-0.805	-0.906	20.036	-0.586	-0.586	0.000	0.000	0.000	0.000
126	A	2334	ARG	1	0.958	0.983	20.306	0.247	0.247	0.000	0.000	0.000	0.000
127	A	2335	ALA	0	-0.052	-0.015	21.261	0.009	0.009	0.000	0.000	0.000	0.000
128	A	2336	VAL	0	-0.047	-0.005	16.174	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	2337	THR	0	-0.024	-0.034	15.887	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	2338	GLY	0	0.014	0.025	17.297	0.015	0.015	0.000	0.000	0.000	0.000
131	A	2339	TYR	0	-0.039	-0.017	19.789	0.022	0.022	0.000	0.000	0.000	0.000
132	A	2340	ASN	0	0.010	-0.012	22.554	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	2341	ASP	-1	-0.865	-0.931	25.022	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	2342	PRO	0	-0.017	-0.006	27.119	0.008	0.008	0.000	0.000	0.000	0.000
135	A	2343	GLU	-1	-0.938	-0.972	30.363	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	2344	THR	0	0.007	-0.002	25.782	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	2345	GLY	0	-0.077	-0.022	26.052	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2346	ASN	0	-0.009	-0.014	21.337	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	2347	ILE	0	-0.005	-0.004	17.075	0.003	0.003	0.000	0.000	0.000	0.000
140	A	2348	ILE	0	-0.038	0.015	20.193	0.008	0.008	0.000	0.000	0.000	0.000
141	A	2349	SER	0	0.009	-0.022	20.312	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	2350	LEU	0	0.037	0.015	21.513	0.026	0.026	0.000	0.000	0.000	0.000
143	A	2351	PHE	0	0.026	0.022	23.473	0.026	0.026	0.000	0.000	0.000	0.000
144	A	2352	GLN	0	0.093	0.039	21.805	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	2353	ALA	0	0.001	-0.001	25.779	0.019	0.019	0.000	0.000	0.000	0.000
146	A	2354	MET	0	-0.063	-0.018	27.493	0.008	0.008	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	27.963	0.144	0.144	0.000	0.000	0.000	0.000
149	A	2357	GLU	-1	-0.967	-0.973	31.853	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	2358	LEU	0	-0.020	-0.007	28.680	0.002	0.002	0.000	0.000	0.000	0.000
151	A	2359	ILE	0	-0.046	-0.033	27.751	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	2360	GLU	-1	-0.938	-0.953	32.317	-0.166	-0.166	0.000	0.000	0.000	0.000
153	A	2361	LYS	1	0.995	0.974	32.526	0.127	0.127	0.000	0.000	0.000	0.000
154	A	2362	GLY	0	0.079	0.051	32.976	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	2363	HIS	0	0.012	0.003	30.559	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	2364	GLY	0	0.018	-0.004	28.581	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	2365	ILE	0	0.028	0.010	27.987	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	2366	ARG	1	0.970	0.999	29.106	0.207	0.207	0.000	0.000	0.000	0.000
159	A	2367	LEU	0	-0.027	-0.006	25.170	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	2368	LEU	0	-0.012	-0.009	23.865	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	2369	GLU	-1	-0.795	-0.906	24.637	-0.254	-0.254	0.000	0.000	0.000	0.000
162	A	2370	ALA	0	0.001	0.003	25.015	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	2371	GLN	0	-0.028	-0.004	20.260	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	2372	ILE	0	0.018	0.012	21.100	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	2373	ALA	0	-0.015	0.009	23.038	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2374	THR	0	-0.053	-0.061	20.579	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	2375	GLY	0	0.043	0.022	17.945	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	2376	GLY	0	-0.007	0.019	18.136	0.004	0.004	0.000	0.000	0.000	0.000
169	A	2377	ILE	0	0.005	0.014	18.257	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	2378	ILE	0	-0.010	-0.024	14.383	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	2379	ASP	-1	-0.809	-0.896	13.035	-0.472	-0.472	0.000	0.000	0.000	0.000
172	A	2380	PRO	0	-0.023	-0.028	13.607	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	2381	LYS	1	0.921	0.966	13.572	0.291	0.291	0.000	0.000	0.000	0.000
174	A	2382	GLU	-1	-0.906	-0.958	9.399	-0.681	-0.681	0.000	0.000	0.000	0.000
175	A	2383	SER	0	-0.024	-0.008	8.711	-0.489	-0.489	0.000	0.000	0.000	0.000
176	A	2384	HIS	1	0.797	0.891	9.124	0.787	0.787	0.000	0.000	0.000	0.000
177	A	2385	ARG	1	0.798	0.911	11.311	0.925	0.925	0.000	0.000	0.000	0.000
178	A	2386	LEU	0	0.007	-0.001	13.253	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	2387	PRO	0	0.033	0.030	15.308	0.022	0.022	0.000	0.000	0.000	0.000
180	A	2388	VAL	0	0.050	0.016	18.564	0.006	0.006	0.000	0.000	0.000	0.000
181	A	2389	ASP	-1	-0.875	-0.941	20.954	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	2390	ILE	0	-0.033	-0.017	15.814	0.034	0.034	0.000	0.000	0.000	0.000
183	A	2391	ALA	0	0.009	0.007	19.167	0.005	0.005	0.000	0.000	0.000	0.000
184	A	2392	TYR	0	-0.016	0.000	20.006	0.013	0.013	0.000	0.000	0.000	0.000
185	A	2393	LYS	1	0.888	0.943	20.317	0.058	0.058	0.000	0.000	0.000	0.000
186	A	2394	ARG	1	0.812	0.912	12.363	0.335	0.335	0.000	0.000	0.000	0.000
187	A	2395	GLY	0	0.006	0.022	20.230	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	2396	TYR	0	-0.079	-0.065	16.496	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	2397	PHE	0	0.027	-0.008	21.986	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	2398	ASN	0	0.057	0.010	24.622	0.005	0.005	0.000	0.000	0.000	0.000
191	A	2399	GLU	-1	-0.853	-0.945	27.576	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	2400	GLU	-1	-0.946	-0.968	30.180	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	2401	LEU	0	-0.030	-0.012	27.723	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	2402	SER	0	-0.051	-0.016	28.177	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	2403	GLU	-1	-0.903	-0.955	29.845	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	2404	ILE	0	-0.029	0.002	32.671	0.001	0.001	0.000	0.000	0.000	0.000
197	A	2405	LEU	0	-0.049	-0.026	27.703	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	2406	SER	0	-0.033	-0.034	32.104	0.001	0.001	0.000	0.000	0.000	0.000
199	A	2407	ASP	-1	-1.004	-0.983	33.458	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	2408	PRO	0	-0.033	0.007	35.019	0.001	0.001	0.000	0.000	0.000	0.000
201	A	2409	SER	0	0.027	0.001	36.785	0.006	0.006	0.000	0.000	0.000	0.000
202	A	2410	ASP	-1	-0.937	-0.981	39.201	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	2411	ASP	-1	-0.942	-0.973	38.642	-0.130	-0.130	0.000	0.000	0.000	0.000
204	A	2412	THR	0	-0.075	-0.033	33.273	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	2413	LYS	1	0.946	0.980	35.030	0.139	0.139	0.000	0.000	0.000	0.000
206	A	2414	GLY	0	-0.074	-0.077	34.320	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	2415	PHE	0	-0.035	0.004	29.390	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	2416	PHE	0	0.027	0.031	35.087	0.009	0.009	0.000	0.000	0.000	0.000
209	A	2417	ASP	-1	-0.825	-0.915	37.320	-0.184	-0.184	0.000	0.000	0.000	0.000
210	A	2418	PRO	0	-0.082	-0.071	37.735	0.009	0.009	0.000	0.000	0.000	0.000
211	A	2419	ASN	0	-0.057	-0.028	40.376	0.012	0.012	0.000	0.000	0.000	0.000
212	A	2420	THR	0	-0.086	-0.045	41.188	0.008	0.008	0.000	0.000	0.000	0.000
213	A	2421	GLU	-1	-0.988	-0.976	42.825	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	2422	GLU	-1	-0.856	-0.933	40.905	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	2423	ASN	0	-0.064	-0.048	39.210	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	2424	LEU	0	-0.035	-0.010	35.769	0.005	0.005	0.000	0.000	0.000	0.000
217	A	2425	THR	0	0.102	0.058	31.824	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	2426	TYR	0	0.032	0.004	25.557	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	2427	LEU	0	-0.027	-0.008	27.794	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	2428	GLN	0	0.034	0.000	29.922	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2429	LEU	0	0.053	0.025	32.295	0.001	0.001	0.000	0.000	0.000	0.000
222	A	2430	LYS	1	0.860	0.929	23.773	0.400	0.400	0.000	0.000	0.000	0.000
223	A	2431	GLU	-1	-0.952	-0.970	30.496	-0.194	-0.194	0.000	0.000	0.000	0.000
224	A	2432	ARG	1	0.802	0.933	32.281	0.178	0.178	0.000	0.000	0.000	0.000
225	A	2433	CYS	0	-0.108	-0.039	31.045	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2434	ILE	0	0.018	0.019	32.855	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2435	LYS	1	0.873	0.946	26.277	0.284	0.284	0.000	0.000	0.000	0.000
228	A	2436	ASP	-1	-0.770	-0.884	28.521	-0.278	-0.278	0.000	0.000	0.000	0.000
229	A	2437	GLU	-1	-0.938	-0.974	28.145	-0.263	-0.263	0.000	0.000	0.000	0.000
230	A	2438	GLU	-1	-0.972	-0.987	27.539	-0.290	-0.290	0.000	0.000	0.000	0.000
231	A	2439	THR	0	-0.094	-0.043	24.911	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	2440	GLY	0	-0.018	-0.016	23.825	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	2441	LEU	0	-0.049	-0.041	23.066	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	2442	CYS	0	-0.074	-0.026	25.706	0.025	0.025	0.000	0.000	0.000	0.000
235	A	2443	LEU	0	-0.009	-0.013	28.180	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	2444	LEU	0	0.066	0.020	31.328	0.012	0.012	0.000	0.000	0.000	0.000
237	A	2445	PRO	0	0.006	0.015	34.095	0.004	0.004	0.000	0.000	0.000	0.000
238	A	2446	LEU	0	0.045	0.015	37.513	0.007	0.007	0.000	0.000	0.000	0.000
239	A	2447	LYS	1	0.884	0.923	40.352	0.152	0.152	0.000	0.000	0.000	0.000
240	A	2448	GLU	-1	-0.917	-0.938	43.780	-0.127	-0.127	0.000	0.000	0.000	0.000

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