FMO DATABASE

FMODB ID: YV362

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4044406.258659
FMO2-HF: Nuclear repulsion	3932253.122748
FMO2-HF: Total energy	-112153.13591
FMO2-MP2: Total energy	-112474.761591

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.
-14.602	-8.093	3.965	-4.036	-6.439	0.018

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 : -0.037 / q_NPA : -0.039

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	-0.024	-0.013	3.116	0.556	2.457	0.072	-0.865	-1.108	0.000
4	B	91	PRO	0	0.052	0.031	3.896	0.486	0.746	0.004	-0.109	-0.155	-0.001
5	B	92	VAL	0	-0.017	-0.031	6.539	0.294	0.294	0.000	0.000	0.000	0.000
6	B	93	LEU	0	-0.015	0.024	7.513	-0.209	-0.209	0.000	0.000	0.000	0.000
7	B	94	SER	0	-0.034	-0.024	10.246	0.079	0.079	0.000	0.000	0.000	0.000
8	B	95	TRP	0	0.027	0.004	10.778	0.020	0.020	0.000	0.000	0.000	0.000
9	B	96	ALA	0	-0.003	-0.009	11.987	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	97	ASN	0	0.054	0.038	8.877	0.164	0.164	0.000	0.000	0.000	0.000
11	B	98	ARG	1	0.967	0.966	2.291	-10.935	-8.352	1.600	-1.847	-2.337	0.026
12	B	99	GLU	-1	-0.909	-0.953	4.637	0.739	0.826	-0.001	-0.010	-0.076	0.000
13	B	100	GLU	-1	-0.951	-0.981	5.723	-0.293	-0.293	0.000	0.000	0.000	0.000
14	B	101	VAL	0	0.000	-0.013	7.965	-0.092	-0.092	0.000	0.000	0.000	0.000
15	B	102	TRP	0	0.086	0.027	2.764	-3.554	-2.151	2.293	-1.162	-2.534	-0.007
16	B	103	LYS	1	0.964	0.994	5.394	0.240	0.266	-0.001	-0.002	-0.023	0.000
17	B	104	ILE	0	-0.054	-0.024	7.125	0.139	0.139	0.000	0.000	0.000	0.000
18	B	105	MET	0	-0.002	0.005	7.368	0.001	0.001	0.000	0.000	0.000	0.000
19	B	106	LEU	0	0.043	0.015	5.309	0.090	0.090	0.000	0.000	0.000	0.000
20	B	107	ASN	0	-0.092	-0.063	8.778	0.089	0.089	0.000	0.000	0.000	0.000
21	B	108	LYS	1	0.867	0.933	11.938	0.224	0.224	0.000	0.000	0.000	0.000
22	B	109	GLU	-1	-0.894	-0.957	10.836	-0.152	-0.152	0.000	0.000	0.000	0.000
23	B	110	LYS	1	0.942	0.972	11.194	-0.017	-0.017	0.000	0.000	0.000	0.000
24	B	111	THR	0	-0.112	-0.042	15.585	0.012	0.012	0.000	0.000	0.000	0.000
25	B	112	TYR	0	-0.055	-0.016	17.122	0.004	0.004	0.000	0.000	0.000	0.000
26	B	113	LEU	0	0.018	0.007	18.646	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	114	ARG	1	0.809	0.886	16.671	0.129	0.129	0.000	0.000	0.000	0.000
28	B	115	ASP	-1	-0.868	-0.930	22.308	-0.038	-0.038	0.000	0.000	0.000	0.000
29	B	116	GLN	0	0.089	0.032	23.348	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	117	HIS	0	0.002	0.015	26.311	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	118	PHE	0	0.043	0.016	27.544	0.004	0.004	0.000	0.000	0.000	0.000
32	B	119	LEU	0	-0.051	-0.042	30.603	0.002	0.002	0.000	0.000	0.000	0.000
33	B	120	GLU	-1	-0.907	-0.942	33.094	-0.034	-0.034	0.000	0.000	0.000	0.000
34	B	121	GLN	0	-0.123	-0.065	32.037	0.004	0.004	0.000	0.000	0.000	0.000
35	B	122	HIS	0	-0.015	-0.004	33.848	0.002	0.002	0.000	0.000	0.000	0.000
36	B	123	PRO	0	0.060	0.035	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	124	LEU	0	-0.070	-0.040	40.539	0.000	0.000	0.000	0.000	0.000	0.000
38	B	125	LEU	0	-0.057	-0.042	36.166	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	126	GLN	0	0.028	0.003	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	127	PRO	0	0.113	0.041	32.649	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	128	LYS	1	1.004	1.002	33.678	0.050	0.050	0.000	0.000	0.000	0.000
42	B	129	MET	0	-0.080	-0.018	35.890	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	130	ARG	1	0.800	0.884	25.832	0.099	0.099	0.000	0.000	0.000	0.000
44	B	131	ALA	0	0.044	0.026	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	132	ILE	0	0.002	0.011	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	133	LEU	0	-0.042	-0.020	32.512	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	134	LEU	0	-0.019	-0.022	27.281	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	135	ASP	-1	-0.839	-0.917	30.780	-0.101	-0.101	0.000	0.000	0.000	0.000
49	B	136	TRP	0	0.072	0.030	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	137	LEU	0	-0.049	-0.037	30.486	0.000	0.000	0.000	0.000	0.000	0.000
51	B	138	MET	0	-0.032	0.003	28.161	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	139	GLU	-1	-0.884	-0.934	30.722	-0.086	-0.086	0.000	0.000	0.000	0.000
53	B	140	VAL	0	-0.020	-0.010	33.838	0.002	0.002	0.000	0.000	0.000	0.000
54	B	141	CYS	0	-0.059	-0.030	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	142	GLU	-1	-0.819	-0.893	31.677	-0.115	-0.115	0.000	0.000	0.000	0.000
56	B	143	VAL	0	-0.083	-0.034	32.805	0.002	0.002	0.000	0.000	0.000	0.000
57	B	144	TYR	0	-0.113	-0.073	34.197	0.006	0.006	0.000	0.000	0.000	0.000
58	B	145	LYS	1	0.843	0.942	31.992	0.095	0.095	0.000	0.000	0.000	0.000
59	B	146	LEU	0	0.017	0.008	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	147	HIS	1	0.825	0.858	24.197	0.151	0.151	0.000	0.000	0.000	0.000
61	B	148	ARG	1	0.890	0.930	22.137	0.202	0.202	0.000	0.000	0.000	0.000
62	B	149	GLU	-1	-0.832	-0.905	19.014	-0.243	-0.243	0.000	0.000	0.000	0.000
63	B	150	THR	0	-0.049	-0.023	21.826	0.011	0.011	0.000	0.000	0.000	0.000
64	B	151	PHE	0	0.078	0.034	24.656	0.011	0.011	0.000	0.000	0.000	0.000
65	B	152	TYR	0	0.003	-0.054	20.787	0.002	0.002	0.000	0.000	0.000	0.000
66	B	153	LEU	0	-0.036	-0.007	20.678	0.009	0.009	0.000	0.000	0.000	0.000
67	B	154	ALA	0	-0.006	0.009	23.329	0.011	0.011	0.000	0.000	0.000	0.000
68	B	155	GLN	0	-0.018	-0.022	22.261	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	156	ASP	-1	-0.723	-0.849	21.255	-0.119	-0.119	0.000	0.000	0.000	0.000
70	B	157	PHE	0	-0.074	-0.054	23.225	0.011	0.011	0.000	0.000	0.000	0.000
71	B	158	PHE	0	0.044	0.016	26.290	0.011	0.011	0.000	0.000	0.000	0.000
72	B	159	ASP	-1	-0.735	-0.843	25.090	-0.093	-0.093	0.000	0.000	0.000	0.000
73	B	160	ARG	1	0.788	0.880	21.741	0.102	0.102	0.000	0.000	0.000	0.000
74	B	161	TYR	0	0.010	0.003	26.286	0.009	0.009	0.000	0.000	0.000	0.000
75	B	162	MET	0	0.021	0.025	29.755	0.008	0.008	0.000	0.000	0.000	0.000
76	B	163	ALA	0	0.067	0.054	28.048	0.004	0.004	0.000	0.000	0.000	0.000
77	B	164	THR	0	-0.124	-0.075	29.268	0.006	0.006	0.000	0.000	0.000	0.000
78	B	165	GLN	0	-0.114	-0.056	31.693	0.005	0.005	0.000	0.000	0.000	0.000
79	B	166	GLU	-1	-0.904	-0.971	34.880	-0.025	-0.025	0.000	0.000	0.000	0.000
80	B	167	ASN	0	-0.028	0.007	37.655	0.001	0.001	0.000	0.000	0.000	0.000
81	B	168	VAL	0	-0.044	-0.006	36.593	0.001	0.001	0.000	0.000	0.000	0.000
82	B	169	VAL	0	0.048	0.030	39.584	0.000	0.000	0.000	0.000	0.000	0.000
83	B	170	LYS	1	1.044	0.991	40.414	0.045	0.045	0.000	0.000	0.000	0.000
84	B	171	THR	0	-0.057	-0.044	40.900	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	172	LEU	0	0.043	0.027	38.976	0.000	0.000	0.000	0.000	0.000	0.000
86	B	173	LEU	0	0.015	0.006	35.808	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	174	GLN	0	0.018	0.020	36.335	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	175	LEU	0	0.050	0.025	37.445	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	176	ILE	0	0.000	0.008	33.025	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	177	GLY	0	0.035	0.034	32.538	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	178	ILE	0	0.039	0.021	32.649	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	179	SER	0	-0.042	-0.048	34.366	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	180	SER	0	-0.030	-0.027	29.110	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	181	LEU	0	0.016	0.004	29.309	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	182	PHE	0	-0.009	-0.001	30.570	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	183	ILE	0	-0.046	-0.029	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	184	ALA	0	0.018	0.017	26.346	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	185	ALA	0	0.030	0.006	27.010	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	186	LYS	1	0.752	0.841	29.525	0.065	0.065	0.000	0.000	0.000	0.000
100	B	187	LEU	0	-0.070	-0.023	24.492	0.003	0.003	0.000	0.000	0.000	0.000
101	B	188	GLU	-1	-0.919	-0.959	22.117	-0.183	-0.183	0.000	0.000	0.000	0.000
102	B	189	GLU	-1	-0.812	-0.889	25.552	-0.137	-0.137	0.000	0.000	0.000	0.000
103	B	190	ILE	0	-0.014	-0.008	28.116	0.007	0.007	0.000	0.000	0.000	0.000
104	B	191	TYR	0	-0.078	-0.048	30.317	0.010	0.010	0.000	0.000	0.000	0.000
105	B	192	PRO	0	0.011	0.036	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	193	PRO	0	0.010	0.003	33.259	0.006	0.006	0.000	0.000	0.000	0.000
107	B	194	LYS	1	0.932	0.943	36.117	0.059	0.059	0.000	0.000	0.000	0.000
108	B	195	LEU	0	0.069	0.045	38.750	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	196	HIS	0	-0.017	-0.022	39.628	0.000	0.000	0.000	0.000	0.000	0.000
110	B	197	GLN	0	0.021	0.023	39.098	0.001	0.001	0.000	0.000	0.000	0.000
111	B	198	PHE	0	0.065	0.010	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	199	ALA	0	0.005	0.009	38.759	0.000	0.000	0.000	0.000	0.000	0.000
113	B	200	TYR	0	-0.039	0.000	42.187	0.000	0.000	0.000	0.000	0.000	0.000
114	B	201	VAL	0	0.009	0.012	37.680	0.001	0.001	0.000	0.000	0.000	0.000
115	B	202	THR	0	-0.057	-0.053	39.758	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	203	ASP	-1	-0.955	-0.977	42.008	-0.048	-0.048	0.000	0.000	0.000	0.000
117	B	204	GLY	0	-0.012	0.002	45.368	0.002	0.002	0.000	0.000	0.000	0.000
118	B	205	ALA	0	-0.058	-0.014	43.729	0.002	0.002	0.000	0.000	0.000	0.000
119	B	206	CYS	0	-0.025	-0.006	41.413	0.000	0.000	0.000	0.000	0.000	0.000
120	B	207	SER	0	-0.014	-0.034	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	208	GLY	0	0.021	-0.017	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	209	ASP	-1	-0.872	-0.948	42.018	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	210	GLU	-1	-0.844	-0.880	42.639	-0.040	-0.040	0.000	0.000	0.000	0.000
124	B	211	ILE	0	0.014	0.011	36.979	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	212	LEU	0	-0.026	-0.017	37.894	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	213	THR	0	-0.058	-0.024	38.842	0.001	0.001	0.000	0.000	0.000	0.000
127	B	214	MET	0	0.015	0.006	35.817	0.001	0.001	0.000	0.000	0.000	0.000
128	B	215	GLU	-1	-0.812	-0.888	33.733	-0.061	-0.061	0.000	0.000	0.000	0.000
129	B	216	LEU	0	-0.014	-0.006	33.641	0.000	0.000	0.000	0.000	0.000	0.000
130	B	217	MET	0	-0.073	-0.023	34.875	0.002	0.002	0.000	0.000	0.000	0.000
131	B	218	ILE	0	0.050	0.027	30.072	0.001	0.001	0.000	0.000	0.000	0.000
132	B	219	MET	0	0.004	0.005	29.670	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	220	LYS	1	0.902	0.955	30.171	0.035	0.035	0.000	0.000	0.000	0.000
134	B	221	ALA	0	-0.019	0.004	31.693	0.003	0.003	0.000	0.000	0.000	0.000
135	B	222	LEU	0	-0.005	0.009	25.950	0.001	0.001	0.000	0.000	0.000	0.000
136	B	223	LYS	1	0.889	0.938	26.524	0.027	0.027	0.000	0.000	0.000	0.000
137	B	224	TRP	0	-0.003	-0.017	27.189	0.000	0.000	0.000	0.000	0.000	0.000
138	B	225	ARG	1	0.902	0.973	21.081	0.047	0.047	0.000	0.000	0.000	0.000
139	B	226	LEU	0	0.080	0.040	23.482	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	227	SER	0	0.016	0.016	18.942	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	228	PRO	0	-0.012	0.008	17.492	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	229	LEU	0	0.005	0.009	10.798	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	230	THR	0	0.009	0.002	14.987	0.002	0.002	0.000	0.000	0.000	0.000
144	B	231	ILE	0	0.068	0.031	15.406	-0.043	-0.043	0.000	0.000	0.000	0.000
145	B	232	VAL	0	0.046	0.030	15.777	-0.044	-0.044	0.000	0.000	0.000	0.000
146	B	233	SER	0	-0.037	-0.013	14.517	-0.050	-0.050	0.000	0.000	0.000	0.000
147	B	234	TRP	0	0.029	0.002	7.080	-0.117	-0.117	0.000	0.000	0.000	0.000
148	B	235	LEU	0	0.027	0.025	11.773	-0.109	-0.109	0.000	0.000	0.000	0.000
149	B	236	ASN	0	-0.030	-0.019	14.224	-0.046	-0.046	0.000	0.000	0.000	0.000
150	B	237	VAL	0	0.006	0.009	7.998	-0.044	-0.044	0.000	0.000	0.000	0.000
151	B	238	TYR	0	-0.040	-0.051	7.897	-0.138	-0.138	0.000	0.000	0.000	0.000
152	B	239	MET	0	0.010	-0.002	10.965	-0.076	-0.076	0.000	0.000	0.000	0.000
153	B	240	GLN	0	0.040	0.026	12.204	0.062	0.062	0.000	0.000	0.000	0.000
154	B	241	VAL	0	-0.045	-0.008	7.603	0.039	0.039	0.000	0.000	0.000	0.000
155	B	242	ALA	0	-0.041	-0.030	10.635	0.027	0.027	0.000	0.000	0.000	0.000
156	B	243	TYR	0	-0.056	-0.027	13.288	0.085	0.085	0.000	0.000	0.000	0.000
157	B	244	LEU	0	-0.011	0.017	9.426	0.077	0.077	0.000	0.000	0.000	0.000
158	B	245	ASN	0	-0.033	-0.011	13.610	0.027	0.027	0.000	0.000	0.000	0.000
159	B	246	ASP	-1	-0.924	-0.974	14.134	-0.151	-0.151	0.000	0.000	0.000	0.000
160	B	247	LEU	0	-0.030	-0.008	15.876	0.055	0.055	0.000	0.000	0.000	0.000
161	B	248	HIS	0	-0.028	-0.023	10.840	0.044	0.044	0.000	0.000	0.000	0.000
162	B	249	GLU	-1	-0.835	-0.908	12.773	-0.192	-0.192	0.000	0.000	0.000	0.000
163	B	250	VAL	0	-0.020	-0.020	9.279	-0.051	-0.051	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.029	-0.016	12.578	-0.033	-0.033	0.000	0.000	0.000	0.000
165	B	252	LEU	0	-0.025	0.000	15.310	0.032	0.032	0.000	0.000	0.000	0.000
166	B	253	PRO	0	0.002	0.001	17.424	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	254	GLN	0	-0.045	-0.039	17.717	0.021	0.021	0.000	0.000	0.000	0.000
168	B	255	TYR	0	0.006	0.010	16.448	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	256	PRO	0	-0.040	-0.026	19.371	0.037	0.037	0.000	0.000	0.000	0.000
170	B	257	GLN	0	-0.025	-0.041	21.866	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	258	GLN	0	0.025	-0.002	23.838	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	259	ILE	0	0.041	0.031	20.213	0.008	0.008	0.000	0.000	0.000	0.000
173	B	260	PHE	0	0.018	0.010	17.374	0.000	0.000	0.000	0.000	0.000	0.000
174	B	261	ILE	0	-0.021	0.005	20.824	0.005	0.005	0.000	0.000	0.000	0.000
175	B	262	GLN	0	-0.063	-0.017	23.954	0.001	0.001	0.000	0.000	0.000	0.000
176	B	263	ILE	0	0.000	0.008	17.913	0.005	0.005	0.000	0.000	0.000	0.000
177	B	264	ALA	0	-0.013	-0.008	21.079	0.005	0.005	0.000	0.000	0.000	0.000
178	B	265	GLU	-1	-0.735	-0.841	21.935	-0.144	-0.144	0.000	0.000	0.000	0.000
179	B	266	LEU	0	-0.002	0.014	21.587	0.012	0.012	0.000	0.000	0.000	0.000
180	B	267	LEU	0	-0.026	-0.018	17.631	0.008	0.008	0.000	0.000	0.000	0.000
181	B	268	ASP	-1	-0.801	-0.909	21.992	-0.170	-0.170	0.000	0.000	0.000	0.000
182	B	269	LEU	0	-0.024	0.003	25.095	0.012	0.012	0.000	0.000	0.000	0.000
183	B	270	CYS	0	-0.027	-0.018	22.744	0.009	0.009	0.000	0.000	0.000	0.000
184	B	271	VAL	0	0.015	0.012	22.501	0.008	0.008	0.000	0.000	0.000	0.000
185	B	272	LEU	0	-0.031	-0.017	24.781	0.012	0.012	0.000	0.000	0.000	0.000
186	B	273	ASP	-1	-0.858	-0.924	27.248	-0.080	-0.080	0.000	0.000	0.000	0.000
187	B	274	VAL	0	-0.040	-0.038	26.340	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	275	ASP	-1	-0.816	-0.909	26.364	-0.068	-0.068	0.000	0.000	0.000	0.000
189	B	276	CYS	0	-0.127	-0.042	22.074	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	277	LEU	0	-0.084	-0.044	21.119	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	278	GLU	-1	-0.964	-0.965	21.454	-0.061	-0.061	0.000	0.000	0.000	0.000
192	B	279	PHE	0	-0.003	-0.014	17.446	0.007	0.007	0.000	0.000	0.000	0.000
193	B	280	PRO	0	0.009	0.004	13.624	-0.013	-0.013	0.000	0.000	0.000	0.000
194	B	281	TYR	0	0.018	-0.010	14.904	-0.021	-0.021	0.000	0.000	0.000	0.000
195	B	282	GLY	0	0.040	0.027	11.046	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	283	ILE	0	0.035	0.009	11.856	-0.062	-0.062	0.000	0.000	0.000	0.000
197	B	284	LEU	0	0.048	0.038	13.612	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	285	ALA	0	-0.005	0.000	13.398	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	286	ALA	0	-0.006	-0.002	11.266	-0.034	-0.034	0.000	0.000	0.000	0.000
200	B	287	SER	0	0.016	-0.016	13.252	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	288	ALA	0	0.053	0.014	16.621	0.011	0.011	0.000	0.000	0.000	0.000
202	B	289	LEU	0	0.013	0.006	12.766	0.006	0.006	0.000	0.000	0.000	0.000
203	B	290	TYR	0	-0.034	0.001	15.875	0.005	0.005	0.000	0.000	0.000	0.000
204	B	291	HIS	0	-0.026	-0.011	17.201	0.033	0.033	0.000	0.000	0.000	0.000
205	B	292	PHE	0	-0.069	-0.035	19.731	0.030	0.030	0.000	0.000	0.000	0.000
206	B	293	SER	0	-0.100	-0.060	17.161	-0.028	-0.028	0.000	0.000	0.000	0.000
207	B	294	SER	0	0.030	0.012	16.466	0.020	0.020	0.000	0.000	0.000	0.000
208	B	295	SER	0	0.071	0.019	14.912	-0.068	-0.068	0.000	0.000	0.000	0.000
209	B	296	GLU	-1	-0.920	-0.963	12.460	-0.481	-0.481	0.000	0.000	0.000	0.000
210	B	297	LEU	0	-0.015	-0.003	11.299	-0.197	-0.197	0.000	0.000	0.000	0.000
211	B	298	MET	0	-0.017	0.009	10.053	-0.170	-0.170	0.000	0.000	0.000	0.000
212	B	299	GLN	0	0.051	0.014	8.289	-0.068	-0.068	0.000	0.000	0.000	0.000
213	B	300	LYS	1	0.907	0.956	6.967	0.810	0.810	0.000	0.000	0.000	0.000
214	B	301	VAL	0	-0.037	-0.016	6.772	-0.877	-0.877	0.000	0.000	0.000	0.000
215	B	302	SER	0	-0.035	-0.044	6.458	-0.127	-0.127	0.000	0.000	0.000	0.000
216	B	303	GLY	0	-0.019	0.038	4.455	-0.091	0.008	-0.001	-0.035	-0.063	0.000
217	B	304	TYR	0	-0.097	-0.047	5.475	0.410	0.560	-0.001	-0.006	-0.143	0.000
218	B	305	GLN	0	0.046	0.013	8.709	-0.269	-0.269	0.000	0.000	0.000	0.000
219	B	306	TRP	0	0.025	-0.009	10.481	0.037	0.037	0.000	0.000	0.000	0.000
220	B	307	CYS	0	0.026	0.000	13.964	0.012	0.012	0.000	0.000	0.000	0.000
221	B	308	ASP	-1	-0.891	-0.933	10.427	0.126	0.126	0.000	0.000	0.000	0.000
222	B	309	ILE	0	-0.029	-0.018	12.465	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	310	GLU	-1	-0.952	-0.959	15.462	-0.083	-0.083	0.000	0.000	0.000	0.000
224	B	311	ASN	0	0.035	0.008	18.872	0.000	0.000	0.000	0.000	0.000	0.000
225	B	312	CYS	0	-0.017	0.026	17.665	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	313	VAL	0	-0.024	-0.018	18.005	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	314	LYS	1	0.903	0.937	20.450	0.089	0.089	0.000	0.000	0.000	0.000
228	B	315	TRP	0	0.026	0.023	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	316	MET	0	0.028	0.001	20.351	-0.009	-0.009	0.000	0.000	0.000	0.000
230	B	317	VAL	0	-0.050	-0.007	23.593	0.000	0.000	0.000	0.000	0.000	0.000
231	B	318	PRO	0	0.000	-0.002	25.884	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	319	PHE	0	0.034	0.025	25.593	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	320	ALA	0	-0.014	-0.008	24.226	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	321	MET	0	-0.028	-0.022	26.144	0.000	0.000	0.000	0.000	0.000	0.000
235	B	322	VAL	0	0.068	0.057	29.567	0.002	0.002	0.000	0.000	0.000	0.000
236	B	323	ILE	0	-0.003	-0.003	26.594	0.001	0.001	0.000	0.000	0.000	0.000
237	B	324	ARG	1	0.832	0.903	24.273	0.203	0.203	0.000	0.000	0.000	0.000
238	B	325	GLU	-1	-0.977	-0.989	29.925	-0.095	-0.095	0.000	0.000	0.000	0.000
239	B	326	THR	0	-0.055	-0.006	32.735	0.008	0.008	0.000	0.000	0.000	0.000
240	B	327	GLY	0	-0.040	-0.003	31.658	0.003	0.003	0.000	0.000	0.000	0.000
241	B	328	SER	0	-0.015	-0.024	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	329	SER	0	-0.075	-0.057	29.392	0.013	0.013	0.000	0.000	0.000	0.000
243	B	330	LYS	1	0.890	0.939	29.612	0.105	0.105	0.000	0.000	0.000	0.000
244	B	331	LEU	0	0.027	0.001	26.887	0.002	0.002	0.000	0.000	0.000	0.000
245	B	332	LYS	1	0.909	0.971	29.815	0.127	0.127	0.000	0.000	0.000	0.000
246	B	333	HIS	0	-0.029	-0.012	31.347	0.001	0.001	0.000	0.000	0.000	0.000
247	B	334	PHE	0	0.033	0.003	29.862	0.007	0.007	0.000	0.000	0.000	0.000
248	B	335	ARG	1	0.977	0.969	34.471	0.073	0.073	0.000	0.000	0.000	0.000
249	B	336	GLY	0	-0.018	-0.019	36.303	0.000	0.000	0.000	0.000	0.000	0.000
250	B	337	VAL	0	0.001	0.017	30.024	0.002	0.002	0.000	0.000	0.000	0.000
251	B	338	ALA	0	0.019	0.021	29.708	0.003	0.003	0.000	0.000	0.000	0.000
252	B	339	ASP	-1	-0.798	-0.908	29.792	-0.130	-0.130	0.000	0.000	0.000	0.000
253	B	340	GLU	-1	-0.947	-0.951	25.988	-0.149	-0.149	0.000	0.000	0.000	0.000
254	B	341	ASP	-1	-0.809	-0.873	25.039	-0.194	-0.194	0.000	0.000	0.000	0.000
255	B	342	ALA	0	0.011	0.014	26.256	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	343	HIS	0	0.022	-0.003	20.882	0.027	0.027	0.000	0.000	0.000	0.000
257	B	344	ASN	0	-0.013	-0.023	21.554	-0.028	-0.028	0.000	0.000	0.000	0.000
258	B	345	ILE	0	-0.046	-0.002	24.043	0.006	0.006	0.000	0.000	0.000	0.000
259	B	346	GLN	0	-0.040	-0.030	25.596	-0.016	-0.016	0.000	0.000	0.000	0.000
260	B	347	THR	0	-0.061	-0.040	27.688	0.006	0.006	0.000	0.000	0.000	0.000
261	B	348	HIS	0	-0.013	-0.013	29.725	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	349	ARG	1	0.879	0.935	31.417	0.125	0.125	0.000	0.000	0.000	0.000
263	B	350	ASP	-1	-0.892	-0.932	33.614	-0.094	-0.094	0.000	0.000	0.000	0.000
264	B	351	SER	0	0.033	-0.006	30.229	0.000	0.000	0.000	0.000	0.000	0.000
265	B	352	LEU	0	-0.025	-0.012	32.571	0.001	0.001	0.000	0.000	0.000	0.000
266	B	353	ASP	-1	-0.883	-0.934	35.035	-0.079	-0.079	0.000	0.000	0.000	0.000
267	B	354	LEU	0	-0.054	-0.034	31.287	0.001	0.001	0.000	0.000	0.000	0.000
268	B	355	LEU	0	-0.007	-0.015	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	356	ASP	-1	-0.980	-0.964	32.811	-0.069	-0.069	0.000	0.000	0.000	0.000
270	B	357	LYS	1	0.828	0.930	31.742	0.087	0.087	0.000	0.000	0.000	0.000

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