FMO DATABASE

FMODB ID: 76Q2K

Calculation Name: 4Q5Y-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4Q5Y

Chain ID: A

ChEMBL ID:
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UniProt ID: P25823

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5409201.846773
FMO2-HF: Nuclear repulsion	5266292.334123
FMO2-HF: Total energy	-142909.512651
FMO2-MP2: Total energy	-143321.159771

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:2161:SER)

Summations of interaction energy for fragment #1(A:2161: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.
-9.063	-2.77	1.607	-3.552	-4.349	-0.021

Interaction energy analysis for fragmet #1(A:2161:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.002

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	2163	PHE	0	0.021	0.007	3.553	-1.783	0.021	0.003	-0.898	-0.909	0.000
4	A	2164	ASN	0	0.011	-0.008	5.720	0.371	0.371	0.000	0.000	0.000	0.000
5	A	2165	SER	0	0.037	0.011	7.080	0.169	0.169	0.000	0.000	0.000	0.000
6	A	2166	GLU	-1	-0.794	-0.888	9.756	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	2167	CYS	0	-0.113	-0.055	10.950	0.013	0.013	0.000	0.000	0.000	0.000
8	A	2168	ILE	0	0.050	0.030	13.114	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	2169	ILE	0	0.002	0.003	14.128	0.008	0.008	0.000	0.000	0.000	0.000
10	A	2170	SER	0	-0.043	-0.023	15.540	0.008	0.008	0.000	0.000	0.000	0.000
11	A	2171	TYR	0	0.009	0.003	16.727	0.006	0.006	0.000	0.000	0.000	0.000
12	A	2172	GLY	0	0.027	-0.010	16.752	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	2173	ASN	0	-0.061	-0.016	18.586	0.001	0.001	0.000	0.000	0.000	0.000
14	A	2174	SER	0	0.035	0.019	19.455	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	2175	PRO	0	0.028	0.018	16.862	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	2176	LYS	1	0.853	0.890	15.581	0.066	0.066	0.000	0.000	0.000	0.000
17	A	2177	SER	0	-0.026	-0.002	14.941	0.003	0.003	0.000	0.000	0.000	0.000
18	A	2178	PHE	0	-0.012	-0.001	11.744	0.015	0.015	0.000	0.000	0.000	0.000
19	A	2179	TYR	0	0.011	0.011	12.431	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	2180	VAL	0	0.015	0.006	9.767	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	2181	GLN	0	0.027	0.030	11.011	0.074	0.074	0.000	0.000	0.000	0.000
22	A	2182	MET	0	-0.011	0.004	8.122	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	2183	LYS	1	0.970	0.975	11.322	0.010	0.010	0.000	0.000	0.000	0.000
24	A	2184	HIS	1	0.809	0.889	7.466	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	2185	ASN	0	0.040	0.033	9.975	0.026	0.026	0.000	0.000	0.000	0.000
26	A	2186	SER	0	-0.016	-0.026	13.582	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	2187	ALA	0	0.001	0.009	17.107	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	2188	ASP	-1	-0.844	-0.929	15.071	0.210	0.210	0.000	0.000	0.000	0.000
29	A	2189	LEU	0	0.009	0.003	17.054	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	2190	ASP	-1	-0.812	-0.882	18.661	0.051	0.051	0.000	0.000	0.000	0.000
31	A	2191	LEU	0	0.008	0.009	20.225	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	2192	ILE	0	0.005	0.025	17.939	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	2193	VAL	0	-0.003	-0.002	22.038	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	2194	LYS	1	0.797	0.872	24.478	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	2195	THR	0	-0.053	-0.060	24.392	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	2196	LEU	0	-0.030	-0.002	24.164	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	2197	GLN	0	-0.056	-0.022	27.116	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	2198	SER	0	0.050	0.041	29.887	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	2199	LEU	0	0.008	0.000	29.879	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	2200	LYS	1	0.846	0.900	33.871	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	2201	LYS	1	0.873	0.947	34.221	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	2202	GLU	-1	-0.838	-0.893	36.960	0.030	0.030	0.000	0.000	0.000	0.000
43	A	2203	LYS	1	0.816	0.907	34.697	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	2204	LEU	0	0.027	0.016	33.902	0.002	0.002	0.000	0.000	0.000	0.000
45	A	2205	LYS	1	0.909	0.934	30.606	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	2206	LYS	1	0.847	0.912	32.585	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	2207	LEU	0	0.012	0.000	25.975	0.000	0.000	0.000	0.000	0.000	0.000
48	A	2208	ILE	0	-0.029	-0.019	25.943	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	2209	ASP	-1	-0.908	-0.945	29.637	0.026	0.026	0.000	0.000	0.000	0.000
50	A	2210	PRO	0	-0.075	-0.035	29.304	0.000	0.000	0.000	0.000	0.000	0.000
51	A	2211	THR	0	0.036	0.023	27.388	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	2212	THR	0	0.013	-0.002	22.807	0.004	0.004	0.000	0.000	0.000	0.000
53	A	2213	ASN	0	-0.031	-0.017	19.851	0.003	0.003	0.000	0.000	0.000	0.000
54	A	2214	SER	0	-0.029	0.001	21.329	0.010	0.010	0.000	0.000	0.000	0.000
55	A	2215	ASN	0	0.034	0.021	18.694	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	2216	GLY	0	0.012	-0.006	22.322	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	2217	VAL	0	-0.024	0.002	23.893	0.008	0.008	0.000	0.000	0.000	0.000
58	A	2218	CYS	0	-0.040	-0.019	21.364	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	2219	TYR	0	0.018	-0.011	28.013	0.003	0.003	0.000	0.000	0.000	0.000
60	A	2220	SER	0	-0.013	-0.013	27.915	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	2221	GLN	0	-0.018	-0.030	29.995	0.001	0.001	0.000	0.000	0.000	0.000
62	A	2222	GLU	-1	-0.920	-0.952	30.315	0.008	0.008	0.000	0.000	0.000	0.000
63	A	2223	ASP	-1	-0.817	-0.882	27.228	0.025	0.025	0.000	0.000	0.000	0.000
64	A	2224	ALA	0	-0.043	-0.011	29.989	0.002	0.002	0.000	0.000	0.000	0.000
65	A	2225	CYS	0	-0.068	-0.028	28.046	0.003	0.003	0.000	0.000	0.000	0.000
66	A	2226	TYR	0	-0.014	-0.018	27.903	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	2227	TYR	0	0.011	-0.004	22.550	0.005	0.005	0.000	0.000	0.000	0.000
68	A	2228	ARG	1	0.779	0.866	16.518	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	2230	SER	0	0.049	0.011	19.857	0.003	0.003	0.000	0.000	0.000	0.000
70	A	2231	ILE	0	-0.024	0.003	21.936	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	2232	LYS	1	0.863	0.945	20.809	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	2233	SER	0	0.002	-0.030	23.791	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	2234	VAL	0	-0.013	-0.002	27.476	0.002	0.002	0.000	0.000	0.000	0.000
74	A	2235	LEU	0	-0.043	-0.011	30.478	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	2236	ASP	-1	-0.852	-0.930	33.466	0.008	0.008	0.000	0.000	0.000	0.000
76	A	2237	PRO	0	0.005	-0.012	36.721	0.001	0.001	0.000	0.000	0.000	0.000
77	A	2238	SER	0	-0.077	-0.027	37.975	0.001	0.001	0.000	0.000	0.000	0.000
78	A	2239	GLN	0	-0.081	-0.057	34.217	0.002	0.002	0.000	0.000	0.000	0.000
79	A	2240	GLY	0	0.030	0.027	33.862	0.000	0.000	0.000	0.000	0.000	0.000
80	A	2241	PHE	0	0.005	-0.004	28.814	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2242	GLU	-1	-0.802	-0.886	25.487	0.013	0.013	0.000	0.000	0.000	0.000
82	A	2243	VAL	0	-0.040	-0.036	24.483	0.004	0.004	0.000	0.000	0.000	0.000
83	A	2244	PHE	0	-0.008	0.002	15.157	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	2245	LEU	0	0.026	0.000	20.398	0.010	0.010	0.000	0.000	0.000	0.000
85	A	2246	LEU	0	0.012	0.000	16.508	0.006	0.006	0.000	0.000	0.000	0.000
86	A	2247	ASP	-1	-0.773	-0.871	15.303	0.246	0.246	0.000	0.000	0.000	0.000
87	A	2248	TYR	0	-0.017	-0.017	16.608	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	2249	GLY	0	0.054	0.013	16.504	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	2250	ASN	0	0.024	0.011	17.073	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	2251	THR	0	-0.025	-0.012	20.808	0.012	0.012	0.000	0.000	0.000	0.000
91	A	2252	LEU	0	0.007	0.017	23.091	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	2253	VAL	0	0.007	-0.002	26.705	0.001	0.001	0.000	0.000	0.000	0.000
93	A	2254	VAL	0	-0.014	0.003	28.620	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	2255	PRO	0	0.003	0.005	31.266	0.001	0.001	0.000	0.000	0.000	0.000
95	A	2256	GLU	-1	-0.828	-0.896	33.165	0.027	0.027	0.000	0.000	0.000	0.000
96	A	2257	VAL	0	-0.009	0.000	28.324	0.002	0.002	0.000	0.000	0.000	0.000
97	A	2258	TRP	0	-0.034	-0.031	29.313	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	2259	GLN	0	-0.002	-0.003	28.004	0.002	0.002	0.000	0.000	0.000	0.000
99	A	2260	LEU	0	0.031	0.028	20.779	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	2261	PRO	0	-0.014	-0.013	25.519	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2262	GLN	0	0.008	-0.005	24.948	0.003	0.003	0.000	0.000	0.000	0.000
102	A	2263	GLU	-1	-0.932	-0.960	24.753	0.075	0.075	0.000	0.000	0.000	0.000
103	A	2264	ILE	0	-0.010	-0.014	21.161	0.011	0.011	0.000	0.000	0.000	0.000
104	A	2265	GLU	-1	-0.932	-0.964	20.264	0.103	0.103	0.000	0.000	0.000	0.000
105	A	2266	PRO	0	0.000	0.000	18.755	0.010	0.010	0.000	0.000	0.000	0.000
106	A	2267	ILE	0	-0.010	0.018	15.466	0.026	0.026	0.000	0.000	0.000	0.000
107	A	2268	PRO	0	0.041	0.022	11.405	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	2269	SER	0	-0.004	0.006	11.712	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	2270	LEU	0	-0.034	-0.027	11.567	0.121	0.121	0.000	0.000	0.000	0.000
110	A	2271	ALA	0	-0.032	-0.001	11.965	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	2272	LEU	0	0.013	-0.002	5.424	0.051	0.051	0.000	0.000	0.000	0.000
112	A	2273	HIS	0	0.016	0.010	9.176	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	2274	CYS	0	-0.076	-0.039	8.353	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	2275	GLN	0	0.022	0.012	10.112	0.085	0.085	0.000	0.000	0.000	0.000
115	A	2276	LEU	0	-0.022	-0.012	11.136	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	2277	SER	0	-0.020	-0.017	11.143	0.035	0.035	0.000	0.000	0.000	0.000
117	A	2278	LYS	1	0.792	0.901	13.015	0.296	0.296	0.000	0.000	0.000	0.000
118	A	2279	ILE	0	0.006	-0.001	16.323	0.003	0.003	0.000	0.000	0.000	0.000
119	A	2280	PRO	0	-0.016	-0.012	19.431	0.005	0.005	0.000	0.000	0.000	0.000
120	A	2281	MET	0	-0.024	-0.003	23.277	0.001	0.001	0.000	0.000	0.000	0.000
121	A	2282	ASP	-1	-0.915	-0.964	25.191	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	2283	VAL	0	-0.028	-0.002	25.858	0.005	0.005	0.000	0.000	0.000	0.000
123	A	2284	SER	0	-0.022	-0.023	26.543	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	2285	ASP	-1	-0.738	-0.866	23.133	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	2286	GLU	-1	-0.857	-0.903	25.966	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	2287	LYS	1	0.808	0.889	28.103	0.047	0.047	0.000	0.000	0.000	0.000
127	A	2288	LEU	0	-0.026	-0.019	22.019	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	2289	GLU	-1	-0.844	-0.937	23.010	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	2290	GLU	-1	-0.887	-0.917	24.404	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	2291	ALA	0	0.009	0.001	24.981	0.001	0.001	0.000	0.000	0.000	0.000
131	A	2292	PHE	0	-0.012	-0.010	16.424	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	2293	ALA	0	0.024	0.009	22.150	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	2294	ALA	0	0.026	0.014	23.970	0.003	0.003	0.000	0.000	0.000	0.000
134	A	2295	LEU	0	-0.035	-0.013	21.611	0.001	0.001	0.000	0.000	0.000	0.000
135	A	2296	LEU	0	-0.025	-0.014	18.215	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	2297	GLU	-1	-0.972	-0.986	21.866	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	2298	GLN	0	-0.087	-0.044	25.041	0.000	0.000	0.000	0.000	0.000	0.000
138	A	2299	HIS	1	0.798	0.886	21.670	0.079	0.079	0.000	0.000	0.000	0.000
139	A	2300	PHE	0	-0.034	-0.015	22.392	0.006	0.006	0.000	0.000	0.000	0.000
140	A	2301	GLY	0	-0.013	0.001	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	2302	GLU	-1	-0.867	-0.921	20.953	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	2303	LEU	0	-0.046	-0.019	16.522	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	2304	TYR	0	0.038	0.009	14.354	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	2305	GLU	-1	-0.776	-0.853	12.178	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	2306	ILE	0	-0.019	-0.025	7.376	0.011	0.011	0.000	0.000	0.000	0.000
146	A	2307	THR	0	0.014	0.018	5.133	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	2308	THR	0	-0.021	-0.021	2.830	-2.147	-0.722	0.468	-0.896	-0.997	-0.008
148	A	2309	GLN	0	-0.004	0.001	2.618	-4.650	-2.515	1.088	-1.433	-1.791	-0.013
149	A	2310	PRO	0	0.031	0.007	3.063	0.108	0.490	0.048	-0.106	-0.324	0.000
150	A	2311	ASN	0	-0.012	-0.018	5.851	0.102	0.102	0.000	0.000	0.000	0.000
151	A	2312	GLU	-1	-0.907	-0.950	9.551	-0.255	-0.255	0.000	0.000	0.000	0.000
152	A	2313	ASP	-1	-0.824	-0.857	12.472	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	2314	GLU	-1	-0.915	-0.967	11.176	-0.118	-0.118	0.000	0.000	0.000	0.000
154	A	2315	THR	0	-0.118	-0.078	12.574	0.051	0.051	0.000	0.000	0.000	0.000
155	A	2316	LYS	1	0.746	0.856	12.923	0.118	0.118	0.000	0.000	0.000	0.000
156	A	2317	PRO	0	0.008	0.013	10.839	0.010	0.010	0.000	0.000	0.000	0.000
157	A	2318	LEU	0	0.006	0.003	4.122	-0.155	-0.043	-0.001	-0.014	-0.097	0.000
158	A	2319	ILE	0	-0.002	0.006	7.469	0.049	0.049	0.000	0.000	0.000	0.000
159	A	2320	ALA	0	0.004	-0.007	6.902	-0.357	-0.357	0.000	0.000	0.000	0.000
160	A	2321	GLU	-1	-0.903	-0.957	8.586	-0.209	-0.209	0.000	0.000	0.000	0.000
161	A	2322	LEU	0	0.000	0.007	10.366	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	2323	ARG	1	0.727	0.819	12.791	0.197	0.197	0.000	0.000	0.000	0.000
163	A	2324	ILE	0	0.019	0.011	14.921	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	2325	ASN	0	0.015	0.001	18.172	0.004	0.004	0.000	0.000	0.000	0.000
165	A	2326	TYR	0	-0.022	-0.024	17.699	0.007	0.007	0.000	0.000	0.000	0.000
166	A	2327	LYS	1	0.799	0.907	19.252	0.082	0.082	0.000	0.000	0.000	0.000
167	A	2328	ASP	-1	-0.767	-0.885	16.259	-0.233	-0.233	0.000	0.000	0.000	0.000
168	A	2329	PHE	0	0.059	0.022	16.077	0.020	0.020	0.000	0.000	0.000	0.000
169	A	2330	VAL	0	0.002	-0.008	16.212	0.019	0.019	0.000	0.000	0.000	0.000
170	A	2331	GLN	0	-0.045	-0.026	18.957	0.030	0.030	0.000	0.000	0.000	0.000
171	A	2332	GLU	-1	-0.817	-0.904	21.255	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	2333	LEU	0	0.006	0.017	19.679	0.011	0.011	0.000	0.000	0.000	0.000
173	A	2334	VAL	0	0.020	0.002	22.685	0.010	0.010	0.000	0.000	0.000	0.000
174	A	2335	SER	0	-0.058	-0.016	24.865	0.009	0.009	0.000	0.000	0.000	0.000
175	A	2336	THR	0	-0.018	-0.032	25.507	0.008	0.008	0.000	0.000	0.000	0.000
176	A	2337	VAL	0	-0.048	-0.027	24.692	0.005	0.005	0.000	0.000	0.000	0.000
177	A	2338	THR	0	-0.061	-0.044	27.700	0.006	0.006	0.000	0.000	0.000	0.000
178	A	2339	GLY	0	-0.024	0.005	30.591	0.004	0.004	0.000	0.000	0.000	0.000
179	A	2340	VAL	0	-0.043	-0.017	30.485	0.004	0.004	0.000	0.000	0.000	0.000
180	A	2341	GLN	0	0.001	0.008	30.533	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2342	LYS	1	0.845	0.916	25.016	0.074	0.074	0.000	0.000	0.000	0.000
182	A	2343	PRO	0	0.003	0.005	27.845	0.003	0.003	0.000	0.000	0.000	0.000
183	A	2344	LEU	0	0.050	0.029	29.045	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	2345	GLU	-1	-0.899	-0.974	29.431	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	2346	ALA	0	-0.033	-0.006	24.752	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	2347	GLU	-1	-0.810	-0.901	24.994	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	2348	LEU	0	-0.041	-0.013	27.122	0.001	0.001	0.000	0.000	0.000	0.000
188	A	2349	HIS	1	0.889	0.949	22.404	0.064	0.064	0.000	0.000	0.000	0.000
189	A	2350	ASN	0	0.000	0.000	24.759	0.007	0.007	0.000	0.000	0.000	0.000
190	A	2351	CYS	0	-0.070	-0.020	23.877	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	2352	VAL	0	0.054	0.030	24.977	0.002	0.002	0.000	0.000	0.000	0.000
192	A	2353	VAL	0	-0.001	-0.014	26.609	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2354	VAL	0	0.002	0.012	25.172	0.001	0.001	0.000	0.000	0.000	0.000
194	A	2355	GLN	0	-0.006	-0.010	28.305	0.004	0.004	0.000	0.000	0.000	0.000
195	A	2356	PHE	0	-0.032	-0.025	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	2357	ASP	-1	-0.800	-0.865	33.062	0.006	0.006	0.000	0.000	0.000	0.000
197	A	2358	GLY	0	0.024	0.017	35.447	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2359	PRO	0	-0.020	-0.017	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2360	MET	0	-0.025	-0.015	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2361	SER	0	-0.055	-0.041	32.040	0.000	0.000	0.000	0.000	0.000	0.000
201	A	2362	PHE	0	0.028	0.022	29.633	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2363	TYR	0	0.036	0.011	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2364	VAL	0	-0.014	-0.009	23.891	0.001	0.001	0.000	0.000	0.000	0.000
204	A	2365	GLN	0	-0.001	-0.001	21.441	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	2366	MET	0	-0.004	-0.002	19.564	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2367	GLU	-1	-0.834	-0.925	20.063	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	2368	SER	0	-0.067	-0.062	17.189	0.005	0.005	0.000	0.000	0.000	0.000
208	A	2369	ASP	-1	-0.757	-0.823	15.485	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	2370	VAL	0	-0.001	0.018	16.026	0.016	0.016	0.000	0.000	0.000	0.000
210	A	2371	PRO	0	0.068	0.028	14.389	0.014	0.014	0.000	0.000	0.000	0.000
211	A	2372	ALA	0	-0.065	-0.025	11.916	0.035	0.035	0.000	0.000	0.000	0.000
212	A	2373	LEU	0	0.019	0.016	13.163	0.041	0.041	0.000	0.000	0.000	0.000
213	A	2374	GLU	-1	-0.914	-0.951	16.218	0.057	0.057	0.000	0.000	0.000	0.000
214	A	2375	GLN	0	0.017	0.003	9.278	0.193	0.193	0.000	0.000	0.000	0.000
215	A	2376	MET	0	-0.030	0.000	11.520	0.066	0.066	0.000	0.000	0.000	0.000
216	A	2377	THR	0	-0.022	-0.028	13.929	0.002	0.002	0.000	0.000	0.000	0.000
217	A	2378	ASP	-1	-0.907	-0.949	15.085	0.137	0.137	0.000	0.000	0.000	0.000
218	A	2379	LYS	1	0.866	0.928	8.245	-0.821	-0.821	0.000	0.000	0.000	0.000
219	A	2380	LEU	0	-0.046	-0.016	13.885	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	2381	LEU	0	0.010	0.004	16.632	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	2382	ASP	-1	-0.994	-0.998	15.533	0.166	0.166	0.000	0.000	0.000	0.000
222	A	2383	ALA	0	0.027	0.010	15.240	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	2384	GLU	-1	-0.903	-0.942	17.377	0.066	0.066	0.000	0.000	0.000	0.000
224	A	2385	GLN	0	-0.041	-0.033	20.461	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	2386	ASP	-1	-0.911	-0.949	19.800	0.076	0.076	0.000	0.000	0.000	0.000
226	A	2387	LEU	0	-0.036	0.002	16.316	0.003	0.003	0.000	0.000	0.000	0.000
227	A	2388	PRO	0	-0.012	-0.002	19.442	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	2389	ALA	0	0.026	0.018	22.379	0.003	0.003	0.000	0.000	0.000	0.000
229	A	2390	PHE	0	-0.026	-0.015	22.695	0.002	0.002	0.000	0.000	0.000	0.000
230	A	2391	SER	0	0.007	-0.003	24.526	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	2392	ASP	-1	-0.839	-0.903	25.578	0.054	0.054	0.000	0.000	0.000	0.000
232	A	2393	LEU	0	0.006	0.001	26.462	0.002	0.002	0.000	0.000	0.000	0.000
233	A	2394	LYS	1	0.794	0.877	26.365	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	2395	GLU	-1	-0.856	-0.948	27.538	0.030	0.030	0.000	0.000	0.000	0.000
235	A	2396	GLY	0	-0.019	-0.001	26.006	0.001	0.001	0.000	0.000	0.000	0.000
236	A	2397	ALA	0	-0.016	0.001	23.083	0.002	0.002	0.000	0.000	0.000	0.000
237	A	2398	LEU	0	0.010	0.001	17.285	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	2399	CYS	0	-0.093	-0.034	19.741	0.004	0.004	0.000	0.000	0.000	0.000
239	A	2400	VAL	0	0.063	0.039	18.130	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2401	ALA	0	-0.016	-0.017	20.834	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	2402	GLN	0	-0.016	-0.004	24.424	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2403	PHE	0	0.016	0.013	26.735	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	2404	PRO	0	-0.017	-0.021	28.539	0.000	0.000	0.000	0.000	0.000	0.000
244	A	2405	GLU	-1	-0.958	-0.991	32.170	0.027	0.027	0.000	0.000	0.000	0.000
245	A	2406	ASP	-1	-0.860	-0.909	27.190	0.041	0.041	0.000	0.000	0.000	0.000
246	A	2407	GLU	-1	-1.020	-0.992	29.253	0.041	0.041	0.000	0.000	0.000	0.000
247	A	2408	VAL	0	0.066	0.049	23.208	0.004	0.004	0.000	0.000	0.000	0.000
248	A	2409	PHE	0	-0.045	-0.032	22.122	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	2410	TYR	0	-0.029	-0.037	20.418	0.011	0.011	0.000	0.000	0.000	0.000
250	A	2411	ARG	1	0.722	0.799	13.446	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	2412	ALA	0	-0.026	-0.016	19.194	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	2413	GLN	0	-0.061	-0.035	21.532	0.001	0.001	0.000	0.000	0.000	0.000
253	A	2414	ILE	0	-0.015	0.004	23.817	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	2415	ARG	1	0.835	0.901	27.185	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	2416	LYS	1	0.890	0.939	29.727	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	2417	VAL	0	0.044	0.025	30.868	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2418	LEU	0	-0.082	-0.048	33.071	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	2419	ASP	-1	-0.912	-0.955	35.941	0.027	0.027	0.000	0.000	0.000	0.000
259	A	2420	ASP	-1	-0.854	-0.927	36.803	0.030	0.030	0.000	0.000	0.000	0.000
260	A	2421	GLY	0	0.011	0.015	33.730	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2422	LYS	1	0.811	0.895	32.407	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	2423	CYS	0	-0.035	0.002	30.134	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2424	GLU	-1	-0.812	-0.876	31.796	0.022	0.022	0.000	0.000	0.000	0.000
264	A	2425	VAL	0	-0.010	-0.006	26.508	0.002	0.002	0.000	0.000	0.000	0.000
265	A	2426	HIS	0	0.034	0.027	24.664	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	2427	PHE	0	0.058	0.017	23.510	0.004	0.004	0.000	0.000	0.000	0.000
267	A	2428	ILE	0	0.000	0.003	18.153	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	2429	ASP	-1	-0.711	-0.811	17.147	0.042	0.042	0.000	0.000	0.000	0.000
269	A	2430	PHE	0	0.040	0.008	19.949	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	2431	GLY	0	-0.014	-0.001	23.472	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	2432	ASN	0	0.023	0.019	25.682	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2433	ASN	0	-0.042	-0.034	27.438	0.002	0.002	0.000	0.000	0.000	0.000
273	A	2434	ALA	0	0.041	0.029	29.958	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2435	VAL	0	-0.043	-0.020	31.361	0.001	0.001	0.000	0.000	0.000	0.000
275	A	2436	THR	0	0.010	-0.009	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	2437	GLN	0	-0.029	-0.024	31.806	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2438	GLN	0	-0.015	0.003	28.172	0.004	0.004	0.000	0.000	0.000	0.000
278	A	2439	PHE	0	0.040	0.010	25.253	0.001	0.001	0.000	0.000	0.000	0.000
279	A	2440	ARG	1	0.839	0.920	21.631	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	2441	GLN	0	-0.017	-0.024	18.328	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	2442	LEU	0	0.014	0.012	14.678	0.003	0.003	0.000	0.000	0.000	0.000
282	A	2443	PRO	0	0.015	0.016	12.164	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	2444	GLU	-1	-0.859	-0.934	10.084	0.220	0.220	0.000	0.000	0.000	0.000
284	A	2445	GLU	-1	-0.943	-0.991	7.026	0.329	0.329	0.000	0.000	0.000	0.000
285	A	2446	LEU	0	-0.011	-0.016	8.286	0.019	0.019	0.000	0.000	0.000	0.000
286	A	2447	ALA	0	0.008	0.005	11.191	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	2448	LYS	1	0.746	0.870	3.447	-0.717	-0.282	0.001	-0.205	-0.231	0.000
288	A	2449	PRO	0	-0.012	-0.001	8.625	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	2450	ALA	0	0.041	0.019	10.642	0.057	0.057	0.000	0.000	0.000	0.000
290	A	2451	ARG	1	0.774	0.892	13.913	0.024	0.024	0.000	0.000	0.000	0.000
291	A	2452	TYR	0	0.050	0.007	10.961	0.013	0.013	0.000	0.000	0.000	0.000
292	A	2453	SER	0	-0.053	-0.018	17.550	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	2454	ARG	1	0.782	0.873	16.546	0.076	0.076	0.000	0.000	0.000	0.000
294	A	2455	HIS	0	0.021	0.004	22.578	0.001	0.001	0.000	0.000	0.000	0.000
295	A	2456	CYS	0	-0.049	-0.026	25.947	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	2457	GLU	-1	-0.767	-0.838	28.382	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	2458	LEU	0	-0.007	-0.006	31.694	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	2459	ASP	-1	-0.747	-0.834	34.181	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	2460	ALA	0	0.015	0.000	35.555	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2461	SER	0	-0.065	-0.055	38.933	0.002	0.002	0.000	0.000	0.000	0.000
301	A	2462	THR	0	-0.038	-0.051	36.740	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2463	ILE	0	-0.025	-0.008	36.807	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2464	SER	0	-0.056	-0.019	40.393	0.001	0.001	0.000	0.000	0.000	0.000
304	A	2465	LYS	1	0.801	0.900	42.868	0.013	0.013	0.000	0.000	0.000	0.000
305	A	2466	CYS	0	-0.031	-0.019	40.890	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2467	ASP	-1	-0.866	-0.921	43.365	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	2468	ALA	0	0.029	-0.003	42.184	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2469	ALA	0	-0.002	0.010	42.459	0.000	0.000	0.000	0.000	0.000	0.000
309	A	2470	LEU	0	-0.035	-0.024	44.015	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2471	LEU	0	-0.016	-0.012	37.085	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2472	GLN	0	-0.040	-0.025	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	2473	SER	0	0.010	0.022	39.525	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2474	PHE	0	-0.048	-0.024	37.125	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2475	ILE	0	0.013	0.000	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2476	ASP	-1	-0.825	-0.909	36.275	0.002	0.002	0.000	0.000	0.000	0.000
316	A	2477	THR	0	-0.125	-0.078	38.149	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2478	ARG	1	0.802	0.888	35.833	0.007	0.007	0.000	0.000	0.000	0.000
318	A	2479	PHE	0	0.022	0.022	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	2480	SER	0	-0.008	0.005	30.768	0.001	0.001	0.000	0.000	0.000	0.000
320	A	2481	GLU	-1	-0.825	-0.868	31.189	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	2482	THR	0	0.009	0.005	27.531	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2483	PHE	0	-0.017	-0.008	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2484	GLN	0	-0.023	-0.029	28.438	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2485	VAL	0	0.009	-0.013	25.735	0.003	0.003	0.000	0.000	0.000	0.000
325	A	2486	GLU	-1	-0.789	-0.882	27.076	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	2487	ILE	0	-0.014	-0.012	23.917	0.006	0.006	0.000	0.000	0.000	0.000
327	A	2488	LEU	0	-0.020	-0.004	27.204	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	2489	ALA	0	-0.001	-0.001	27.545	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2490	THR	0	0.020	0.010	22.794	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	2491	LYS	1	0.781	0.877	25.987	0.011	0.011	0.000	0.000	0.000	0.000
331	A	2492	GLY	0	0.023	0.003	25.864	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	2493	THR	0	-0.049	-0.036	25.329	0.002	0.002	0.000	0.000	0.000	0.000
333	A	2494	GLY	0	0.013	0.016	23.057	0.003	0.003	0.000	0.000	0.000	0.000
334	A	2495	THR	0	-0.064	-0.031	23.520	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	2496	HIS	0	0.036	0.010	21.477	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	2497	VAL	0	-0.010	0.000	26.663	0.004	0.004	0.000	0.000	0.000	0.000
337	A	2498	VAL	0	-0.008	-0.010	27.291	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	2499	ARG	1	0.855	0.923	30.303	0.030	0.030	0.000	0.000	0.000	0.000
339	A	2500	LEU	0	0.023	0.014	31.056	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	2501	PHE	0	-0.025	-0.022	32.191	0.002	0.002	0.000	0.000	0.000	0.000
341	A	2502	TYR	0	-0.052	-0.057	32.996	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2503	GLN	0	0.005	-0.002	34.073	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2504	SER	0	0.010	0.003	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2505	LYS	1	0.798	0.911	34.884	0.014	0.014	0.000	0.000	0.000	0.000
345	A	2506	ASN	0	0.015	0.019	36.636	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2507	ILE	0	0.059	0.019	36.417	0.002	0.002	0.000	0.000	0.000	0.000
347	A	2508	SER	0	0.019	-0.028	38.314	0.001	0.001	0.000	0.000	0.000	0.000
348	A	2509	GLU	-1	-0.920	-0.937	41.133	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	2510	LYS	1	0.802	0.899	39.614	0.012	0.012	0.000	0.000	0.000	0.000
350	A	2511	LEU	0	0.021	0.007	41.089	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2512	GLN	0	-0.042	-0.011	43.828	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2513	GLU	-1	-0.804	-0.896	43.915	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	2514	CYS	0	-0.015	0.003	47.594	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2515	GLN	0	0.040	0.037	43.063	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2161:SER)