FMO DATABASE

FMODB ID: VQM81

Calculation Name: 1W98-B-Xray372

Preferred Name: G1/S-specific cyclin E1

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 1W98

Chain ID: B

ChEMBL ID: CHEMBL3617

UniProt ID: P24864

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4045965.357668
FMO2-HF: Nuclear repulsion	3933810.213312
FMO2-HF: Total energy	-112155.144356
FMO2-MP2: Total energy	-112476.674147

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(B:88:SER)

Summations of interaction energy for fragment #1(B:88: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.
-10.965	-5.647	3.256	-3.066	-5.507	0.002

Interaction energy analysis for fragmet #1(B:88:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

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	B	90	LEU	0	-0.019	-0.005	3.080	0.814	2.921	0.071	-0.984	-1.193	0.001
4	B	91	PRO	0	0.065	0.046	3.910	0.555	0.797	0.002	-0.088	-0.157	0.000
5	B	92	VAL	0	-0.015	-0.028	6.543	0.521	0.521	0.000	0.000	0.000	0.000
6	B	93	LEU	0	-0.019	0.001	7.431	-0.300	-0.300	0.000	0.000	0.000	0.000
7	B	94	SER	0	-0.032	-0.036	10.244	0.108	0.108	0.000	0.000	0.000	0.000
8	B	95	TRP	0	0.010	-0.005	11.051	0.020	0.020	0.000	0.000	0.000	0.000
9	B	96	ALA	0	-0.016	-0.012	11.819	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	97	ASN	0	0.035	0.031	8.996	0.407	0.407	0.000	0.000	0.000	0.000
11	B	98	ARG	1	0.908	0.937	2.658	-7.310	-6.388	1.316	-0.745	-1.493	0.007
12	B	99	GLU	-1	-0.847	-0.913	4.497	4.672	4.770	-0.001	-0.012	-0.085	0.000
13	B	100	GLU	-1	-0.948	-0.981	6.038	0.716	0.716	0.000	0.000	0.000	0.000
14	B	101	VAL	0	0.010	-0.013	7.980	-0.221	-0.221	0.000	0.000	0.000	0.000
15	B	102	TRP	0	0.096	0.033	2.764	-3.874	-2.232	1.869	-1.183	-2.329	-0.006
16	B	103	LYS	1	0.945	0.988	5.381	-1.455	-1.426	-0.001	-0.002	-0.025	0.000
17	B	104	ILE	0	-0.055	-0.032	7.335	-0.348	-0.348	0.000	0.000	0.000	0.000
18	B	105	MET	0	0.004	0.012	7.416	-0.098	-0.098	0.000	0.000	0.000	0.000
19	B	106	LEU	0	0.053	0.021	5.125	0.012	0.012	0.000	0.000	0.000	0.000
20	B	107	ASN	0	-0.063	-0.039	8.767	-0.062	-0.062	0.000	0.000	0.000	0.000
21	B	108	LYS	1	0.880	0.955	11.924	0.046	0.046	0.000	0.000	0.000	0.000
22	B	109	GLU	-1	-0.840	-0.935	11.434	-0.639	-0.639	0.000	0.000	0.000	0.000
23	B	110	LYS	1	0.894	0.943	10.214	-0.062	-0.062	0.000	0.000	0.000	0.000
24	B	111	THR	0	-0.089	-0.043	15.574	0.034	0.034	0.000	0.000	0.000	0.000
25	B	112	TYR	0	-0.045	-0.011	17.328	0.007	0.007	0.000	0.000	0.000	0.000
26	B	113	LEU	0	0.006	0.009	18.640	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	114	ARG	1	0.795	0.878	16.678	0.254	0.254	0.000	0.000	0.000	0.000
28	B	115	ASP	-1	-0.840	-0.921	22.304	-0.125	-0.125	0.000	0.000	0.000	0.000
29	B	116	GLN	0	0.053	0.019	23.579	0.008	0.008	0.000	0.000	0.000	0.000
30	B	117	HIS	0	0.002	0.010	26.208	0.000	0.000	0.000	0.000	0.000	0.000
31	B	118	PHE	0	0.046	0.024	27.678	0.014	0.014	0.000	0.000	0.000	0.000
32	B	119	LEU	0	-0.056	-0.043	30.600	0.010	0.010	0.000	0.000	0.000	0.000
33	B	120	GLU	-1	-0.915	-0.941	33.247	-0.094	-0.094	0.000	0.000	0.000	0.000
34	B	121	GLN	0	-0.131	-0.077	31.971	0.004	0.004	0.000	0.000	0.000	0.000
35	B	122	HIS	0	-0.014	-0.002	33.845	0.008	0.008	0.000	0.000	0.000	0.000
36	B	123	PRO	0	0.065	0.035	37.908	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	124	LEU	0	-0.068	-0.035	40.537	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	125	LEU	0	-0.049	-0.037	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	126	GLN	0	0.014	-0.002	37.530	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	127	PRO	0	0.117	0.040	32.694	0.001	0.001	0.000	0.000	0.000	0.000
41	B	128	LYS	1	1.006	1.005	33.681	0.113	0.113	0.000	0.000	0.000	0.000
42	B	129	MET	0	-0.080	-0.022	35.893	0.002	0.002	0.000	0.000	0.000	0.000
43	B	130	ARG	1	0.807	0.878	25.959	0.211	0.211	0.000	0.000	0.000	0.000
44	B	131	ALA	0	0.043	0.032	31.372	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	132	ILE	0	0.010	0.007	32.424	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	133	LEU	0	-0.052	-0.021	32.993	0.002	0.002	0.000	0.000	0.000	0.000
47	B	134	LEU	0	-0.006	-0.013	27.449	0.001	0.001	0.000	0.000	0.000	0.000
48	B	135	ASP	-1	-0.782	-0.886	30.784	-0.191	-0.191	0.000	0.000	0.000	0.000
49	B	136	TRP	0	0.065	0.028	32.510	0.002	0.002	0.000	0.000	0.000	0.000
50	B	137	LEU	0	-0.040	-0.023	30.700	0.004	0.004	0.000	0.000	0.000	0.000
51	B	138	MET	0	-0.006	0.022	28.196	0.000	0.000	0.000	0.000	0.000	0.000
52	B	139	GLU	-1	-0.906	-0.945	30.727	-0.139	-0.139	0.000	0.000	0.000	0.000
53	B	140	VAL	0	-0.030	-0.023	33.641	0.006	0.006	0.000	0.000	0.000	0.000
54	B	141	CYS	0	-0.061	-0.033	29.570	0.004	0.004	0.000	0.000	0.000	0.000
55	B	142	GLU	-1	-0.729	-0.821	31.681	-0.187	-0.187	0.000	0.000	0.000	0.000
56	B	143	VAL	0	-0.050	-0.028	32.811	0.006	0.006	0.000	0.000	0.000	0.000
57	B	144	TYR	0	-0.066	-0.047	34.179	0.011	0.011	0.000	0.000	0.000	0.000
58	B	145	LYS	1	0.780	0.899	31.969	0.144	0.144	0.000	0.000	0.000	0.000
59	B	146	LEU	0	0.002	0.007	29.155	0.002	0.002	0.000	0.000	0.000	0.000
60	B	147	HIS	1	0.839	0.861	24.256	0.178	0.178	0.000	0.000	0.000	0.000
61	B	148	ARG	1	0.852	0.916	22.125	0.316	0.316	0.000	0.000	0.000	0.000
62	B	149	GLU	-1	-0.793	-0.864	18.585	-0.363	-0.363	0.000	0.000	0.000	0.000
63	B	150	THR	0	-0.029	-0.020	21.829	0.013	0.013	0.000	0.000	0.000	0.000
64	B	151	PHE	0	0.062	0.030	24.879	0.016	0.016	0.000	0.000	0.000	0.000
65	B	152	TYR	0	0.008	-0.060	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	153	LEU	0	-0.032	-0.005	20.829	0.009	0.009	0.000	0.000	0.000	0.000
67	B	154	ALA	0	-0.002	0.011	23.328	0.016	0.016	0.000	0.000	0.000	0.000
68	B	155	GLN	0	-0.013	-0.021	22.368	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	156	ASP	-1	-0.737	-0.846	20.865	-0.188	-0.188	0.000	0.000	0.000	0.000
70	B	157	PHE	0	-0.067	-0.055	23.163	0.019	0.019	0.000	0.000	0.000	0.000
71	B	158	PHE	0	0.040	0.017	26.286	0.018	0.018	0.000	0.000	0.000	0.000
72	B	159	ASP	-1	-0.726	-0.832	25.124	-0.187	-0.187	0.000	0.000	0.000	0.000
73	B	160	ARG	1	0.800	0.885	21.783	0.125	0.125	0.000	0.000	0.000	0.000
74	B	161	TYR	0	-0.001	-0.001	26.281	0.016	0.016	0.000	0.000	0.000	0.000
75	B	162	MET	0	0.018	0.020	29.750	0.016	0.016	0.000	0.000	0.000	0.000
76	B	163	ALA	0	0.060	0.055	28.011	0.006	0.006	0.000	0.000	0.000	0.000
77	B	164	THR	0	-0.119	-0.054	29.356	0.013	0.013	0.000	0.000	0.000	0.000
78	B	165	GLN	0	-0.119	-0.067	31.685	0.011	0.011	0.000	0.000	0.000	0.000
79	B	166	GLU	-1	-0.910	-0.972	34.875	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	167	ASN	0	-0.021	0.003	37.649	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	168	VAL	0	-0.037	-0.004	36.653	0.003	0.003	0.000	0.000	0.000	0.000
82	B	169	VAL	0	0.049	0.028	39.581	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	170	LYS	1	1.047	0.998	40.409	0.086	0.086	0.000	0.000	0.000	0.000
84	B	171	THR	0	-0.054	-0.041	40.900	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	172	LEU	0	0.029	0.023	39.421	0.002	0.002	0.000	0.000	0.000	0.000
86	B	173	LEU	0	0.009	0.002	35.749	0.000	0.000	0.000	0.000	0.000	0.000
87	B	174	GLN	0	0.012	0.013	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	175	LEU	0	0.061	0.028	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	176	ILE	0	0.004	0.008	33.048	0.000	0.000	0.000	0.000	0.000	0.000
90	B	177	GLY	0	0.032	0.028	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	178	ILE	0	0.038	0.015	32.648	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	179	SER	0	-0.038	-0.036	34.365	0.003	0.003	0.000	0.000	0.000	0.000
93	B	180	SER	0	-0.032	-0.022	29.119	0.004	0.004	0.000	0.000	0.000	0.000
94	B	181	LEU	0	0.008	0.000	29.201	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	182	PHE	0	0.002	0.004	30.569	0.002	0.002	0.000	0.000	0.000	0.000
96	B	183	ILE	0	-0.044	-0.033	28.137	0.004	0.004	0.000	0.000	0.000	0.000
97	B	184	ALA	0	0.010	0.014	26.329	0.004	0.004	0.000	0.000	0.000	0.000
98	B	185	ALA	0	0.019	0.005	27.008	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	186	LYS	1	0.734	0.840	29.524	0.061	0.061	0.000	0.000	0.000	0.000
100	B	187	LEU	0	-0.069	-0.023	24.799	0.009	0.009	0.000	0.000	0.000	0.000
101	B	188	GLU	-1	-0.910	-0.951	22.118	-0.181	-0.181	0.000	0.000	0.000	0.000
102	B	189	GLU	-1	-0.822	-0.885	25.550	-0.166	-0.166	0.000	0.000	0.000	0.000
103	B	190	ILE	0	-0.003	-0.002	28.209	0.013	0.013	0.000	0.000	0.000	0.000
104	B	191	TYR	0	-0.085	-0.052	30.317	0.014	0.014	0.000	0.000	0.000	0.000
105	B	192	PRO	0	0.024	0.039	31.674	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	193	PRO	0	0.000	0.003	33.259	0.008	0.008	0.000	0.000	0.000	0.000
107	B	194	LYS	1	0.932	0.947	36.116	0.062	0.062	0.000	0.000	0.000	0.000
108	B	195	LEU	0	0.059	0.041	38.750	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	196	HIS	0	-0.005	-0.020	39.626	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	197	GLN	0	0.025	0.020	39.058	0.002	0.002	0.000	0.000	0.000	0.000
111	B	198	PHE	0	0.057	0.009	33.131	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	199	ALA	0	0.012	0.009	38.759	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	200	TYR	0	-0.041	-0.008	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	201	VAL	0	0.010	0.012	37.708	0.000	0.000	0.000	0.000	0.000	0.000
115	B	202	THR	0	-0.050	-0.037	39.794	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	203	ASP	-1	-0.942	-0.969	42.010	-0.075	-0.075	0.000	0.000	0.000	0.000
117	B	204	GLY	0	-0.028	-0.011	45.372	0.003	0.003	0.000	0.000	0.000	0.000
118	B	205	ALA	0	-0.056	-0.012	43.665	0.004	0.004	0.000	0.000	0.000	0.000
119	B	206	CYS	0	-0.044	-0.013	41.632	0.000	0.000	0.000	0.000	0.000	0.000
120	B	207	SER	0	-0.014	-0.035	43.640	0.000	0.000	0.000	0.000	0.000	0.000
121	B	208	GLY	0	0.026	-0.015	42.277	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	209	ASP	-1	-0.886	-0.951	42.014	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	210	GLU	-1	-0.811	-0.862	42.586	-0.052	-0.052	0.000	0.000	0.000	0.000
124	B	211	ILE	0	0.013	0.011	37.062	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	212	LEU	0	-0.018	-0.014	37.889	0.000	0.000	0.000	0.000	0.000	0.000
126	B	213	THR	0	-0.070	-0.040	38.836	0.004	0.004	0.000	0.000	0.000	0.000
127	B	214	MET	0	0.024	0.012	35.825	0.003	0.003	0.000	0.000	0.000	0.000
128	B	215	GLU	-1	-0.796	-0.890	33.750	-0.054	-0.054	0.000	0.000	0.000	0.000
129	B	216	LEU	0	-0.007	0.003	33.634	0.004	0.004	0.000	0.000	0.000	0.000
130	B	217	MET	0	-0.091	-0.035	34.867	0.006	0.006	0.000	0.000	0.000	0.000
131	B	218	ILE	0	0.052	0.026	30.051	0.004	0.004	0.000	0.000	0.000	0.000
132	B	219	MET	0	0.001	0.004	29.712	0.003	0.003	0.000	0.000	0.000	0.000
133	B	220	LYS	1	0.905	0.959	30.162	0.025	0.025	0.000	0.000	0.000	0.000
134	B	221	ALA	0	-0.022	-0.001	31.683	0.008	0.008	0.000	0.000	0.000	0.000
135	B	222	LEU	0	0.001	0.009	26.040	0.002	0.002	0.000	0.000	0.000	0.000
136	B	223	LYS	1	0.883	0.936	26.515	0.008	0.008	0.000	0.000	0.000	0.000
137	B	224	TRP	0	-0.004	-0.021	27.177	0.010	0.010	0.000	0.000	0.000	0.000
138	B	225	ARG	1	0.884	0.973	21.058	-0.039	-0.039	0.000	0.000	0.000	0.000
139	B	226	LEU	0	0.082	0.035	23.473	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	227	SER	0	-0.002	0.002	19.221	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	228	PRO	0	0.026	0.025	17.500	0.019	0.019	0.000	0.000	0.000	0.000
142	B	229	LEU	0	-0.006	-0.001	10.822	0.030	0.030	0.000	0.000	0.000	0.000
143	B	230	THR	0	-0.025	-0.039	14.983	-0.045	-0.045	0.000	0.000	0.000	0.000
144	B	231	ILE	0	0.057	0.025	15.408	-0.072	-0.072	0.000	0.000	0.000	0.000
145	B	232	VAL	0	0.033	0.023	15.783	-0.089	-0.089	0.000	0.000	0.000	0.000
146	B	233	SER	0	-0.029	-0.011	14.597	-0.060	-0.060	0.000	0.000	0.000	0.000
147	B	234	TRP	0	-0.028	-0.019	7.263	-0.179	-0.179	0.000	0.000	0.000	0.000
148	B	235	LEU	0	0.027	0.025	11.782	-0.190	-0.190	0.000	0.000	0.000	0.000
149	B	236	ASN	0	-0.019	-0.008	14.236	-0.050	-0.050	0.000	0.000	0.000	0.000
150	B	237	VAL	0	0.008	0.001	7.999	-0.039	-0.039	0.000	0.000	0.000	0.000
151	B	238	TYR	0	-0.049	-0.047	7.950	-0.264	-0.264	0.000	0.000	0.000	0.000
152	B	239	MET	0	0.018	0.004	10.978	-0.096	-0.096	0.000	0.000	0.000	0.000
153	B	240	GLN	0	0.007	-0.004	12.266	0.065	0.065	0.000	0.000	0.000	0.000
154	B	241	VAL	0	-0.033	-0.008	7.555	0.076	0.076	0.000	0.000	0.000	0.000
155	B	242	ALA	0	-0.049	-0.031	10.634	0.041	0.041	0.000	0.000	0.000	0.000
156	B	243	TYR	0	-0.055	-0.029	13.325	0.115	0.115	0.000	0.000	0.000	0.000
157	B	244	LEU	0	-0.017	0.017	9.552	0.127	0.127	0.000	0.000	0.000	0.000
158	B	245	ASN	0	-0.025	-0.007	13.620	0.019	0.019	0.000	0.000	0.000	0.000
159	B	246	ASP	-1	-0.888	-0.958	14.074	-0.217	-0.217	0.000	0.000	0.000	0.000
160	B	247	LEU	0	-0.034	-0.009	15.810	0.087	0.087	0.000	0.000	0.000	0.000
161	B	248	HIS	0	-0.083	-0.052	11.244	0.013	0.013	0.000	0.000	0.000	0.000
162	B	249	GLU	-1	-0.794	-0.872	12.780	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	250	VAL	0	0.006	-0.007	9.344	-0.087	-0.087	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.031	-0.012	12.572	-0.066	-0.066	0.000	0.000	0.000	0.000
165	B	252	LEU	0	-0.038	-0.001	15.297	0.024	0.024	0.000	0.000	0.000	0.000
166	B	253	PRO	0	0.000	0.004	17.418	-0.052	-0.052	0.000	0.000	0.000	0.000
167	B	254	GLN	0	-0.027	-0.035	17.456	0.030	0.030	0.000	0.000	0.000	0.000
168	B	255	TYR	0	0.023	0.012	16.354	-0.031	-0.031	0.000	0.000	0.000	0.000
169	B	256	PRO	0	-0.034	-0.024	19.385	0.057	0.057	0.000	0.000	0.000	0.000
170	B	257	GLN	0	-0.032	-0.044	21.880	-0.021	-0.021	0.000	0.000	0.000	0.000
171	B	258	GLN	0	0.043	0.013	23.851	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	259	ILE	0	0.031	0.018	20.503	0.010	0.010	0.000	0.000	0.000	0.000
173	B	260	PHE	0	0.016	0.016	17.565	-0.016	-0.016	0.000	0.000	0.000	0.000
174	B	261	ILE	0	0.008	-0.001	20.837	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	262	GLN	0	-0.066	-0.023	23.940	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	263	ILE	0	0.011	0.003	17.817	0.001	0.001	0.000	0.000	0.000	0.000
177	B	264	ALA	0	0.000	0.001	21.090	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	265	GLU	-1	-0.745	-0.824	21.945	-0.270	-0.270	0.000	0.000	0.000	0.000
179	B	266	LEU	0	0.002	0.014	21.810	0.018	0.018	0.000	0.000	0.000	0.000
180	B	267	LEU	0	-0.025	-0.006	17.693	0.004	0.004	0.000	0.000	0.000	0.000
181	B	268	ASP	-1	-0.740	-0.861	22.001	-0.306	-0.306	0.000	0.000	0.000	0.000
182	B	269	LEU	0	-0.013	0.004	25.103	0.024	0.024	0.000	0.000	0.000	0.000
183	B	270	CYS	0	-0.044	-0.021	22.771	0.010	0.010	0.000	0.000	0.000	0.000
184	B	271	VAL	0	0.025	0.004	22.344	0.011	0.011	0.000	0.000	0.000	0.000
185	B	272	LEU	0	-0.031	-0.016	24.786	0.027	0.027	0.000	0.000	0.000	0.000
186	B	273	ASP	-1	-0.824	-0.921	27.243	-0.211	-0.211	0.000	0.000	0.000	0.000
187	B	274	VAL	0	-0.033	-0.019	26.344	-0.016	-0.016	0.000	0.000	0.000	0.000
188	B	275	ASP	-1	-0.842	-0.919	26.190	-0.202	-0.202	0.000	0.000	0.000	0.000
189	B	276	CYS	0	-0.117	-0.048	22.075	-0.018	-0.018	0.000	0.000	0.000	0.000
190	B	277	LEU	0	-0.070	-0.042	21.041	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	278	GLU	-1	-0.938	-0.955	21.225	-0.256	-0.256	0.000	0.000	0.000	0.000
192	B	279	PHE	0	-0.010	-0.014	17.168	-0.028	-0.028	0.000	0.000	0.000	0.000
193	B	280	PRO	0	-0.005	-0.005	13.516	0.000	0.000	0.000	0.000	0.000	0.000
194	B	281	TYR	0	0.040	0.006	15.039	-0.066	-0.066	0.000	0.000	0.000	0.000
195	B	282	GLY	0	0.009	0.001	11.049	-0.035	-0.035	0.000	0.000	0.000	0.000
196	B	283	ILE	0	0.022	0.002	11.863	-0.200	-0.200	0.000	0.000	0.000	0.000
197	B	284	LEU	0	0.032	0.037	13.418	-0.030	-0.030	0.000	0.000	0.000	0.000
198	B	285	ALA	0	0.002	0.001	13.366	0.000	0.000	0.000	0.000	0.000	0.000
199	B	286	ALA	0	-0.005	-0.001	11.168	-0.025	-0.025	0.000	0.000	0.000	0.000
200	B	287	SER	0	0.023	-0.012	13.178	0.010	0.010	0.000	0.000	0.000	0.000
201	B	288	ALA	0	0.043	0.014	16.336	0.049	0.049	0.000	0.000	0.000	0.000
202	B	289	LEU	0	0.011	0.007	12.928	0.036	0.036	0.000	0.000	0.000	0.000
203	B	290	TYR	0	-0.010	0.007	15.365	0.050	0.050	0.000	0.000	0.000	0.000
204	B	291	HIS	0	-0.021	-0.008	16.889	0.089	0.089	0.000	0.000	0.000	0.000
205	B	292	PHE	0	-0.062	-0.027	19.629	0.073	0.073	0.000	0.000	0.000	0.000
206	B	293	SER	0	-0.105	-0.074	17.071	-0.035	-0.035	0.000	0.000	0.000	0.000
207	B	294	SER	0	0.002	-0.022	16.764	0.040	0.040	0.000	0.000	0.000	0.000
208	B	295	SER	0	0.065	0.028	14.682	-0.130	-0.130	0.000	0.000	0.000	0.000
209	B	296	GLU	-1	-0.899	-0.935	12.653	-1.082	-1.082	0.000	0.000	0.000	0.000
210	B	297	LEU	0	0.002	0.002	11.458	-0.292	-0.292	0.000	0.000	0.000	0.000
211	B	298	MET	0	-0.018	0.018	10.501	-0.223	-0.223	0.000	0.000	0.000	0.000
212	B	299	GLN	0	0.025	0.017	8.404	-0.251	-0.251	0.000	0.000	0.000	0.000
213	B	300	LYS	1	0.910	0.961	6.986	1.115	1.115	0.000	0.000	0.000	0.000
214	B	301	VAL	0	-0.031	-0.018	6.871	-0.929	-0.929	0.000	0.000	0.000	0.000
215	B	302	SER	0	-0.025	-0.008	6.439	-0.048	-0.048	0.000	0.000	0.000	0.000
216	B	303	GLY	0	-0.032	-0.004	3.654	-0.023	0.105	0.001	-0.045	-0.083	0.000
217	B	304	TYR	0	-0.087	-0.043	4.714	0.409	0.559	-0.001	-0.007	-0.142	0.000
218	B	305	GLN	0	0.036	0.005	7.793	0.090	0.090	0.000	0.000	0.000	0.000
219	B	306	TRP	0	0.013	-0.016	10.320	0.097	0.097	0.000	0.000	0.000	0.000
220	B	307	CYS	0	0.006	-0.005	13.274	0.062	0.062	0.000	0.000	0.000	0.000
221	B	308	ASP	-1	-0.874	-0.933	9.534	-1.087	-1.087	0.000	0.000	0.000	0.000
222	B	309	ILE	0	-0.027	-0.021	11.387	0.062	0.062	0.000	0.000	0.000	0.000
223	B	310	GLU	-1	-0.850	-0.887	14.656	-0.337	-0.337	0.000	0.000	0.000	0.000
224	B	311	ASN	0	0.006	-0.007	17.981	0.039	0.039	0.000	0.000	0.000	0.000
225	B	312	CYS	0	0.021	0.040	17.049	0.039	0.039	0.000	0.000	0.000	0.000
226	B	313	VAL	0	-0.024	-0.014	17.464	0.032	0.032	0.000	0.000	0.000	0.000
227	B	314	LYS	1	0.827	0.885	19.848	0.385	0.385	0.000	0.000	0.000	0.000
228	B	315	TRP	0	0.005	0.012	21.860	0.001	0.001	0.000	0.000	0.000	0.000
229	B	316	MET	0	0.003	-0.008	20.025	-0.010	-0.010	0.000	0.000	0.000	0.000
230	B	317	VAL	0	-0.033	-0.002	23.257	0.017	0.017	0.000	0.000	0.000	0.000
231	B	318	PRO	0	0.005	0.000	25.426	0.005	0.005	0.000	0.000	0.000	0.000
232	B	319	PHE	0	0.051	0.035	25.410	0.006	0.006	0.000	0.000	0.000	0.000
233	B	320	ALA	0	-0.024	-0.017	23.953	0.003	0.003	0.000	0.000	0.000	0.000
234	B	321	MET	0	-0.048	-0.025	25.980	0.011	0.011	0.000	0.000	0.000	0.000
235	B	322	VAL	0	0.094	0.063	29.317	0.011	0.011	0.000	0.000	0.000	0.000
236	B	323	ILE	0	-0.009	0.003	26.655	0.010	0.010	0.000	0.000	0.000	0.000
237	B	324	ARG	1	0.819	0.892	23.920	0.430	0.430	0.000	0.000	0.000	0.000
238	B	325	GLU	-1	-0.970	-0.985	29.861	-0.215	-0.215	0.000	0.000	0.000	0.000
239	B	326	THR	0	-0.069	-0.027	32.801	0.019	0.019	0.000	0.000	0.000	0.000
240	B	327	GLY	0	-0.032	0.004	31.671	0.011	0.011	0.000	0.000	0.000	0.000
241	B	328	SER	0	-0.013	-0.024	27.660	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	329	SER	0	-0.062	-0.055	29.394	0.026	0.026	0.000	0.000	0.000	0.000
243	B	330	LYS	1	0.883	0.940	29.626	0.183	0.183	0.000	0.000	0.000	0.000
244	B	331	LEU	0	-0.004	-0.013	26.719	0.002	0.002	0.000	0.000	0.000	0.000
245	B	332	LYS	1	0.839	0.912	29.827	0.208	0.208	0.000	0.000	0.000	0.000
246	B	333	HIS	0	-0.040	-0.024	31.358	0.003	0.003	0.000	0.000	0.000	0.000
247	B	334	PHE	0	0.018	-0.001	29.878	0.008	0.008	0.000	0.000	0.000	0.000
248	B	335	ARG	1	0.989	0.975	34.480	0.105	0.105	0.000	0.000	0.000	0.000
249	B	336	GLY	0	-0.041	-0.022	36.309	0.001	0.001	0.000	0.000	0.000	0.000
250	B	337	VAL	0	-0.018	0.004	29.987	0.006	0.006	0.000	0.000	0.000	0.000
251	B	338	ALA	0	0.006	0.018	29.724	0.001	0.001	0.000	0.000	0.000	0.000
252	B	339	ASP	-1	-0.795	-0.898	29.800	-0.181	-0.181	0.000	0.000	0.000	0.000
253	B	340	GLU	-1	-0.909	-0.940	25.957	-0.188	-0.188	0.000	0.000	0.000	0.000
254	B	341	ASP	-1	-0.822	-0.898	25.048	-0.241	-0.241	0.000	0.000	0.000	0.000
255	B	342	ALA	0	0.004	0.010	26.263	-0.009	-0.009	0.000	0.000	0.000	0.000
256	B	343	HIS	0	0.010	0.008	20.799	0.030	0.030	0.000	0.000	0.000	0.000
257	B	344	ASN	0	-0.047	-0.039	21.497	-0.055	-0.055	0.000	0.000	0.000	0.000
258	B	345	ILE	0	-0.041	-0.003	24.050	0.011	0.011	0.000	0.000	0.000	0.000
259	B	346	GLN	0	-0.045	-0.038	25.600	-0.031	-0.031	0.000	0.000	0.000	0.000
260	B	347	THR	0	-0.063	-0.038	27.695	0.010	0.010	0.000	0.000	0.000	0.000
261	B	348	HIS	0	-0.016	-0.021	29.733	-0.009	-0.009	0.000	0.000	0.000	0.000
262	B	349	ARG	1	0.832	0.912	31.125	0.243	0.243	0.000	0.000	0.000	0.000
263	B	350	ASP	-1	-0.861	-0.920	33.624	-0.181	-0.181	0.000	0.000	0.000	0.000
264	B	351	SER	0	0.016	-0.020	30.473	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	352	LEU	0	-0.035	-0.017	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	353	ASP	-1	-0.774	-0.867	35.042	-0.168	-0.168	0.000	0.000	0.000	0.000
267	B	354	LEU	0	-0.025	-0.015	31.738	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	355	LEU	0	-0.017	-0.003	30.252	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	356	ASP	-1	-0.964	-0.960	32.819	-0.154	-0.154	0.000	0.000	0.000	0.000
270	B	357	LYS	1	0.669	0.818	32.599	0.173	0.173	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:88:SER)