FMO DATABASE

FMODB ID: 39LYL

Calculation Name: 4EC9-A-Xray372

Preferred Name: Cyclin T1

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 4EC9

Chain ID: A

ChEMBL ID: CHEMBL2108

UniProt ID: O60563

Base Structure: X-ray

Registration Date: 2023-09-19

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	313
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4793905.776986
FMO2-HF: Nuclear repulsion	4666628.224492
FMO2-HF: Total energy	-127277.552494
FMO2-MP2: Total energy	-127645.072939

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-2.845	-0.749	-0.023	-0.977	-1.096	0

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.033

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].
3	A	9	GLU	-1	-0.898	-0.939	3.810	-0.853	1.243	-0.023	-0.977	-1.096
4	A	10	CYS	0	-0.068	-0.044	5.799	0.400	0.400	0.000	0.000	0.000
5	A	11	PRO	0	0.029	0.012	8.059	0.056	0.056	0.000	0.000	0.000
6	A	12	PHE	0	0.016	0.012	10.806	-0.020	-0.020	0.000	0.000	0.000
7	A	13	CYS	0	-0.016	0.009	11.332	0.035	0.035	0.000	0.000	0.000
8	A	14	ASP	-1	-0.809	-0.886	10.741	0.629	0.629	0.000	0.000	0.000
9	A	15	GLU	-1	-0.923	-0.989	7.802	1.753	1.753	0.000	0.000	0.000
10	A	16	VAL	0	0.025	0.007	11.965	-0.140	-0.140	0.000	0.000	0.000
11	A	17	SER	0	-0.035	-0.023	13.213	-0.038	-0.038	0.000	0.000	0.000
12	A	18	LYS	1	0.848	0.944	15.182	-0.391	-0.391	0.000	0.000	0.000
13	A	19	TYR	0	-0.066	-0.040	16.616	-0.079	-0.079	0.000	0.000	0.000
14	A	20	GLU	-1	-0.867	-0.915	19.413	0.270	0.270	0.000	0.000	0.000
15	A	21	LYS	1	0.939	0.959	19.666	-0.439	-0.439	0.000	0.000	0.000
16	A	22	LEU	0	-0.040	-0.020	23.777	-0.015	-0.015	0.000	0.000	0.000
17	A	23	ALA	0	0.028	0.001	27.529	-0.007	-0.007	0.000	0.000	0.000
18	A	24	LYS	1	0.919	0.961	26.873	-0.248	-0.248	0.000	0.000	0.000
19	A	25	ILE	0	0.017	0.014	29.898	-0.010	-0.010	0.000	0.000	0.000
20	A	26	GLY	0	0.048	0.028	30.781	-0.009	-0.009	0.000	0.000	0.000
21	A	27	GLN	0	0.005	0.005	31.785	0.010	0.010	0.000	0.000	0.000
22	A	28	GLY	0	-0.056	-0.042	29.398	0.006	0.006	0.000	0.000	0.000
23	A	29	THR	0	-0.024	0.001	30.100	0.007	0.007	0.000	0.000	0.000
24	A	30	PHE	0	0.029	0.006	30.059	0.008	0.008	0.000	0.000	0.000
25	A	31	GLY	0	0.024	0.020	28.485	-0.008	-0.008	0.000	0.000	0.000
26	A	32	GLU	-1	-0.945	-0.977	24.349	0.314	0.314	0.000	0.000	0.000
27	A	33	VAL	0	0.031	0.025	25.818	0.019	0.019	0.000	0.000	0.000
28	A	34	PHE	0	-0.019	-0.019	23.453	-0.012	-0.012	0.000	0.000	0.000
29	A	35	LYS	1	0.951	1.009	26.513	-0.136	-0.136	0.000	0.000	0.000
30	A	36	ALA	0	-0.004	-0.008	23.130	0.010	0.010	0.000	0.000	0.000
31	A	37	ARG	1	0.938	0.988	24.175	-0.137	-0.137	0.000	0.000	0.000
32	A	38	HIS	0	0.083	0.047	19.506	0.011	0.011	0.000	0.000	0.000
33	A	39	ARG	1	0.852	0.894	16.654	-0.337	-0.337	0.000	0.000	0.000
34	A	40	LYS	1	0.917	0.965	17.615	-0.061	-0.061	0.000	0.000	0.000
35	A	41	THR	0	0.071	0.044	22.588	-0.012	-0.012	0.000	0.000	0.000
36	A	42	GLY	0	-0.019	-0.006	25.070	-0.009	-0.009	0.000	0.000	0.000
37	A	43	GLN	0	0.028	0.005	24.461	0.007	0.007	0.000	0.000	0.000
38	A	44	LYS	1	0.858	0.929	25.757	-0.101	-0.101	0.000	0.000	0.000
39	A	45	VAL	0	0.060	0.025	22.788	-0.006	-0.006	0.000	0.000	0.000
40	A	46	ALA	0	-0.007	-0.007	26.229	-0.001	-0.001	0.000	0.000	0.000
41	A	47	LEU	0	-0.055	-0.022	20.484	0.017	0.017	0.000	0.000	0.000
42	A	48	LYS	1	0.935	0.975	23.522	-0.242	-0.242	0.000	0.000	0.000
43	A	49	LYS	1	0.944	0.979	18.990	-0.473	-0.473	0.000	0.000	0.000
44	A	50	VAL	0	-0.010	-0.010	19.851	-0.034	-0.034	0.000	0.000	0.000
45	A	51	LEU	0	-0.050	-0.018	20.839	0.038	0.038	0.000	0.000	0.000
46	A	52	MET	0	0.037	0.012	18.250	-0.008	-0.008	0.000	0.000	0.000
47	A	53	GLU	-1	-0.860	-0.921	22.341	0.299	0.299	0.000	0.000	0.000
48	A	54	ASN	0	-0.137	-0.083	24.860	-0.006	-0.006	0.000	0.000	0.000
49	A	55	GLU	-1	-0.879	-0.933	22.571	0.342	0.342	0.000	0.000	0.000
50	A	56	LYS	1	0.882	0.938	22.677	-0.237	-0.237	0.000	0.000	0.000
51	A	57	GLU	-1	-0.920	-0.957	23.912	0.263	0.263	0.000	0.000	0.000
52	A	58	GLY	0	-0.014	0.006	19.480	0.003	0.003	0.000	0.000	0.000
53	A	59	PHE	0	-0.033	-0.035	17.714	0.003	0.003	0.000	0.000	0.000
54	A	60	PRO	0	0.129	0.062	20.165	-0.030	-0.030	0.000	0.000	0.000
55	A	61	ILE	0	0.067	0.023	23.722	-0.003	-0.003	0.000	0.000	0.000
56	A	62	THR	0	0.002	0.002	25.988	-0.006	-0.006	0.000	0.000	0.000
57	A	63	ALA	0	0.075	0.042	23.020	-0.013	-0.013	0.000	0.000	0.000
58	A	64	LEU	0	-0.022	0.000	20.902	-0.005	-0.005	0.000	0.000	0.000
59	A	65	ARG	1	0.874	0.944	24.287	-0.199	-0.199	0.000	0.000	0.000
60	A	66	GLU	-1	-0.863	-0.933	26.790	0.221	0.221	0.000	0.000	0.000
61	A	67	ILE	0	0.018	0.003	20.970	-0.009	-0.009	0.000	0.000	0.000
62	A	68	LYS	1	0.961	0.989	25.241	-0.169	-0.169	0.000	0.000	0.000
63	A	69	ILE	0	-0.019	-0.019	27.097	-0.016	-0.016	0.000	0.000	0.000
64	A	70	LEU	0	-0.030	-0.019	26.392	-0.011	-0.011	0.000	0.000	0.000
65	A	71	GLN	0	-0.045	-0.030	22.050	-0.018	-0.018	0.000	0.000	0.000
66	A	72	LEU	0	-0.034	-0.001	27.250	-0.013	-0.013	0.000	0.000	0.000
67	A	73	LEU	0	-0.062	-0.027	30.700	-0.013	-0.013	0.000	0.000	0.000
68	A	74	LYS	1	0.877	0.953	26.674	-0.140	-0.140	0.000	0.000	0.000
69	A	75	HIS	0	0.052	0.025	32.677	-0.005	-0.005	0.000	0.000	0.000
70	A	76	GLU	-1	-0.894	-0.935	35.253	0.072	0.072	0.000	0.000	0.000
71	A	77	ASN	0	-0.047	-0.057	37.224	-0.001	-0.001	0.000	0.000	0.000
72	A	78	VAL	0	-0.038	-0.013	33.143	0.002	0.002	0.000	0.000	0.000
73	A	79	VAL	0	-0.037	0.001	30.584	0.001	0.001	0.000	0.000	0.000
74	A	80	ASN	0	0.010	-0.023	27.312	0.001	0.001	0.000	0.000	0.000
75	A	81	LEU	0	-0.032	-0.017	23.054	0.009	0.009	0.000	0.000	0.000
76	A	82	ILE	0	-0.037	-0.027	21.847	-0.010	-0.010	0.000	0.000	0.000
77	A	83	GLU	-1	-0.785	-0.913	17.480	0.329	0.329	0.000	0.000	0.000
78	A	84	ILE	0	0.003	0.002	16.532	0.005	0.005	0.000	0.000	0.000
79	A	85	CYS	0	-0.047	0.002	14.940	0.002	0.002	0.000	0.000	0.000
80	A	86	ARG	1	0.988	0.972	6.395	-2.141	-2.141	0.000	0.000	0.000
81	A	87	THR	0	-0.059	-0.019	11.913	-0.113	-0.113	0.000	0.000	0.000
82	A	88	LYS	1	0.923	0.978	7.260	-1.260	-1.260	0.000	0.000	0.000
83	A	97	GLY	0	0.041	0.006	11.740	0.020	0.020	0.000	0.000	0.000
84	A	98	SER	0	-0.068	-0.049	12.385	-0.170	-0.170	0.000	0.000	0.000
85	A	99	ILE	0	0.050	0.024	13.486	0.103	0.103	0.000	0.000	0.000
86	A	100	TYR	0	-0.026	-0.021	16.236	-0.083	-0.083	0.000	0.000	0.000
87	A	101	LEU	0	0.051	0.024	19.060	0.015	0.015	0.000	0.000	0.000
88	A	102	VAL	0	-0.006	-0.002	19.521	-0.009	-0.009	0.000	0.000	0.000
89	A	103	PHE	0	0.038	0.015	22.562	-0.013	-0.013	0.000	0.000	0.000
90	A	104	ASP	-1	-0.802	-0.895	26.228	0.140	0.140	0.000	0.000	0.000
91	A	105	PHE	0	-0.035	-0.027	28.450	0.003	0.003	0.000	0.000	0.000
92	A	106	CYS	0	-0.051	-0.029	30.202	-0.012	-0.012	0.000	0.000	0.000
93	A	107	GLU	-1	-0.921	-0.964	33.950	0.112	0.112	0.000	0.000	0.000
94	A	108	HIS	0	0.024	0.015	36.180	0.004	0.004	0.000	0.000	0.000
95	A	109	ASP	-1	-0.823	-0.930	37.715	0.121	0.121	0.000	0.000	0.000
96	A	110	LEU	0	0.015	-0.001	39.620	-0.004	-0.004	0.000	0.000	0.000
97	A	111	ALA	0	0.018	0.019	41.660	-0.005	-0.005	0.000	0.000	0.000
98	A	112	GLY	0	0.025	0.013	41.949	-0.004	-0.004	0.000	0.000	0.000
99	A	113	LEU	0	-0.054	-0.031	42.804	-0.004	-0.004	0.000	0.000	0.000
100	A	114	LEU	0	-0.041	-0.023	45.520	-0.005	-0.005	0.000	0.000	0.000
101	A	115	SER	0	-0.029	-0.005	45.441	-0.004	-0.004	0.000	0.000	0.000
102	A	116	ASN	0	0.003	0.006	46.431	-0.005	-0.005	0.000	0.000	0.000
103	A	117	VAL	0	0.074	0.011	48.443	-0.002	-0.002	0.000	0.000	0.000
104	A	118	LEU	0	-0.131	-0.049	49.009	-0.003	-0.003	0.000	0.000	0.000
105	A	119	VAL	0	0.043	0.040	47.258	-0.001	-0.001	0.000	0.000	0.000
106	A	120	LYS	1	0.930	0.948	50.486	-0.050	-0.050	0.000	0.000	0.000
107	A	121	PHE	0	0.075	0.051	47.171	0.000	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.018	0.018	52.832	-0.002	-0.002	0.000	0.000	0.000
109	A	123	LEU	0	0.041	0.001	54.301	0.002	0.002	0.000	0.000	0.000
110	A	124	SER	0	0.037	0.038	54.730	0.001	0.001	0.000	0.000	0.000
111	A	125	GLU	-1	-0.797	-0.909	50.012	0.053	0.053	0.000	0.000	0.000
112	A	126	ILE	0	0.012	-0.003	50.063	0.003	0.003	0.000	0.000	0.000
113	A	127	LYS	1	0.845	0.945	50.906	-0.039	-0.039	0.000	0.000	0.000
114	A	128	ARG	1	0.955	0.994	45.298	-0.053	-0.053	0.000	0.000	0.000
115	A	129	VAL	0	-0.011	-0.022	45.862	0.002	0.002	0.000	0.000	0.000
116	A	130	MET	0	-0.001	-0.001	46.403	0.004	0.004	0.000	0.000	0.000
117	A	131	GLN	0	0.033	0.035	48.054	0.002	0.002	0.000	0.000	0.000
118	A	132	MET	0	-0.043	-0.008	42.928	0.002	0.002	0.000	0.000	0.000
119	A	133	LEU	0	0.001	0.004	43.283	0.003	0.003	0.000	0.000	0.000
120	A	134	LEU	0	0.014	-0.001	43.899	0.003	0.003	0.000	0.000	0.000
121	A	135	ASN	0	0.020	0.014	43.262	-0.001	-0.001	0.000	0.000	0.000
122	A	136	GLY	0	0.006	0.005	40.586	0.001	0.001	0.000	0.000	0.000
123	A	137	LEU	0	-0.021	-0.023	40.785	0.003	0.003	0.000	0.000	0.000
124	A	138	TYR	0	0.065	0.039	42.780	0.002	0.002	0.000	0.000	0.000
125	A	139	TYR	0	-0.031	-0.009	35.419	0.000	0.000	0.000	0.000	0.000
126	A	140	ILE	0	-0.004	-0.014	37.408	0.002	0.002	0.000	0.000	0.000
127	A	141	HIS	0	-0.008	0.002	39.230	-0.002	-0.002	0.000	0.000	0.000
128	A	142	ARG	1	0.925	0.984	39.892	-0.062	-0.062	0.000	0.000	0.000
129	A	143	ASN	0	-0.094	-0.045	36.889	-0.004	-0.004	0.000	0.000	0.000
130	A	144	LYS	1	0.890	0.946	37.799	-0.064	-0.064	0.000	0.000	0.000
131	A	145	ILE	0	0.002	-0.004	34.624	0.007	0.007	0.000	0.000	0.000
132	A	146	LEU	0	-0.012	0.002	38.134	-0.005	-0.005	0.000	0.000	0.000
133	A	147	HIS	0	-0.002	-0.009	36.484	0.004	0.004	0.000	0.000	0.000
134	A	148	ARG	1	0.741	0.862	36.072	-0.123	-0.123	0.000	0.000	0.000
135	A	149	ASP	-1	-0.811	-0.929	37.015	0.138	0.138	0.000	0.000	0.000
136	A	150	MET	0	-0.013	0.003	39.512	0.003	0.003	0.000	0.000	0.000
137	A	151	LYS	1	0.913	0.955	37.551	-0.139	-0.139	0.000	0.000	0.000
138	A	152	ALA	0	0.065	0.034	41.527	0.003	0.003	0.000	0.000	0.000
139	A	153	ALA	0	-0.009	-0.012	38.951	0.001	0.001	0.000	0.000	0.000
140	A	154	ASN	0	-0.048	-0.011	36.541	0.010	0.010	0.000	0.000	0.000
141	A	155	VAL	0	-0.046	-0.014	37.703	0.001	0.001	0.000	0.000	0.000
142	A	156	LEU	0	0.020	0.007	33.801	0.000	0.000	0.000	0.000	0.000
143	A	157	ILE	0	0.005	-0.010	37.929	-0.007	-0.007	0.000	0.000	0.000
144	A	158	THR	0	-0.068	-0.005	35.338	0.002	0.002	0.000	0.000	0.000
145	A	159	ARG	1	0.967	0.978	36.394	-0.079	-0.079	0.000	0.000	0.000
146	A	160	ASP	-1	-0.916	-0.954	38.466	0.065	0.065	0.000	0.000	0.000
147	A	161	GLY	0	-0.017	-0.014	40.487	-0.004	-0.004	0.000	0.000	0.000
148	A	162	VAL	0	0.007	-0.003	38.427	-0.001	-0.001	0.000	0.000	0.000
149	A	163	LEU	0	-0.019	-0.013	39.120	0.006	0.006	0.000	0.000	0.000
150	A	164	LYS	1	0.888	0.935	33.879	-0.100	-0.100	0.000	0.000	0.000
151	A	165	LEU	0	0.028	0.021	37.236	0.003	0.003	0.000	0.000	0.000
152	A	166	ALA	0	0.033	0.000	33.098	0.006	0.006	0.000	0.000	0.000
153	A	167	ASP	-1	-0.934	-0.968	31.626	0.180	0.180	0.000	0.000	0.000
154	A	168	PHE	0	0.055	0.022	31.148	-0.008	-0.008	0.000	0.000	0.000
155	A	169	GLY	0	0.008	0.020	30.110	0.002	0.002	0.000	0.000	0.000
156	A	170	LEU	0	0.007	-0.017	30.986	0.004	0.004	0.000	0.000	0.000
157	A	171	ALA	0	0.002	0.028	33.644	-0.010	-0.010	0.000	0.000	0.000
158	A	172	ARG	1	0.787	0.883	34.147	-0.112	-0.112	0.000	0.000	0.000
159	A	173	ALA	0	-0.020	-0.001	35.031	-0.006	-0.006	0.000	0.000	0.000
160	A	174	PHE	0	-0.018	-0.004	36.774	-0.001	-0.001	0.000	0.000	0.000
161	A	175	SER	0	-0.003	-0.014	40.427	-0.003	-0.003	0.000	0.000	0.000
162	A	176	LEU	0	-0.006	-0.010	42.697	-0.001	-0.001	0.000	0.000	0.000
163	A	177	ALA	0	0.019	0.032	46.185	-0.002	-0.002	0.000	0.000	0.000
164	A	178	LYS	1	0.982	0.989	47.313	-0.050	-0.050	0.000	0.000	0.000
165	A	179	ASN	0	-0.038	-0.034	47.781	-0.001	-0.001	0.000	0.000	0.000
166	A	180	SER	0	-0.007	-0.012	51.086	0.000	0.000	0.000	0.000	0.000
167	A	181	GLN	0	-0.030	-0.010	47.438	0.001	0.001	0.000	0.000	0.000
168	A	182	PRO	0	0.032	0.041	47.891	0.002	0.002	0.000	0.000	0.000
169	A	183	ASN	0	-0.009	0.002	44.189	0.003	0.003	0.000	0.000	0.000
170	A	184	ARG	1	0.932	0.960	43.665	-0.085	-0.085	0.000	0.000	0.000
171	A	185	TYR	0	-0.004	0.006	40.917	0.008	0.008	0.000	0.000	0.000
172	A	186	TPO	-2	-1.709	-1.854	36.489	0.272	0.272	0.000	0.000	0.000
173	A	187	ASN	0	0.061	0.039	41.275	-0.004	-0.004	0.000	0.000	0.000
174	A	188	ARG	1	0.895	0.955	41.712	-0.114	-0.114	0.000	0.000	0.000
175	A	189	VAL	0	0.006	0.008	39.275	0.007	0.007	0.000	0.000	0.000
176	A	190	VAL	0	0.096	0.070	40.412	-0.005	-0.005	0.000	0.000	0.000
177	A	191	THR	0	-0.034	-0.028	41.074	-0.001	-0.001	0.000	0.000	0.000
178	A	192	LEU	0	0.034	0.013	43.068	-0.004	-0.004	0.000	0.000	0.000
179	A	193	TRP	0	-0.045	-0.018	46.533	-0.003	-0.003	0.000	0.000	0.000
180	A	194	TYR	0	-0.046	-0.040	45.033	-0.001	-0.001	0.000	0.000	0.000
181	A	195	ARG	1	0.784	0.908	43.768	-0.103	-0.103	0.000	0.000	0.000
182	A	196	PRO	0	0.000	0.017	46.682	-0.003	-0.003	0.000	0.000	0.000
183	A	197	PRO	0	0.020	0.004	49.859	0.002	0.002	0.000	0.000	0.000
184	A	198	GLU	-1	-0.725	-0.897	49.750	0.074	0.074	0.000	0.000	0.000
185	A	199	LEU	0	-0.009	-0.003	44.776	0.000	0.000	0.000	0.000	0.000
186	A	200	LEU	0	-0.033	-0.013	48.610	0.003	0.003	0.000	0.000	0.000
187	A	201	LEU	0	-0.040	0.002	50.871	-0.001	-0.001	0.000	0.000	0.000
188	A	202	GLY	0	-0.031	-0.019	49.279	-0.001	-0.001	0.000	0.000	0.000
189	A	203	GLU	-1	-0.750	-0.842	48.749	0.071	0.071	0.000	0.000	0.000
190	A	204	ARG	1	0.831	0.900	42.275	-0.093	-0.093	0.000	0.000	0.000
191	A	205	ASP	-1	-0.900	-0.954	45.714	0.074	0.074	0.000	0.000	0.000
192	A	206	TYR	0	0.002	-0.009	42.024	-0.001	-0.001	0.000	0.000	0.000
193	A	207	GLY	0	0.023	-0.018	45.210	0.002	0.002	0.000	0.000	0.000
194	A	208	PRO	0	0.019	-0.018	44.374	0.002	0.002	0.000	0.000	0.000
195	A	209	PRO	0	0.052	0.035	45.565	0.002	0.002	0.000	0.000	0.000
196	A	210	ILE	0	0.031	0.013	42.545	0.000	0.000	0.000	0.000	0.000
197	A	211	ASP	-1	-0.788	-0.900	41.788	0.102	0.102	0.000	0.000	0.000
198	A	212	LEU	0	-0.045	-0.014	44.863	0.001	0.001	0.000	0.000	0.000
199	A	213	TRP	0	0.046	0.034	48.082	-0.003	-0.003	0.000	0.000	0.000
200	A	214	GLY	0	0.011	0.003	46.271	-0.001	-0.001	0.000	0.000	0.000
201	A	215	ALA	0	0.017	0.002	46.915	0.000	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.069	0.026	47.903	-0.002	-0.002	0.000	0.000	0.000
203	A	217	CYS	0	-0.058	-0.033	48.906	-0.001	-0.001	0.000	0.000	0.000
204	A	218	ILE	0	0.006	0.008	44.619	0.000	0.000	0.000	0.000	0.000
205	A	219	MET	0	-0.001	0.019	48.794	-0.002	-0.002	0.000	0.000	0.000
206	A	220	ALA	0	0.016	-0.003	51.570	-0.002	-0.002	0.000	0.000	0.000
207	A	221	GLU	-1	-0.843	-0.900	47.718	0.083	0.083	0.000	0.000	0.000
208	A	222	MET	0	-0.040	-0.012	48.651	0.002	0.002	0.000	0.000	0.000
209	A	223	TRP	0	-0.037	-0.026	51.819	-0.002	-0.002	0.000	0.000	0.000
210	A	224	THR	0	-0.077	-0.066	53.719	-0.001	-0.001	0.000	0.000	0.000
211	A	225	ARG	1	0.781	0.902	50.745	-0.066	-0.066	0.000	0.000	0.000
212	A	226	SER	0	0.023	0.004	50.465	0.004	0.004	0.000	0.000	0.000
213	A	227	PRO	0	0.019	0.037	47.943	-0.003	-0.003	0.000	0.000	0.000
214	A	228	ILE	0	0.010	0.004	50.649	-0.002	-0.002	0.000	0.000	0.000
215	A	229	MET	0	-0.057	-0.030	52.415	-0.003	-0.003	0.000	0.000	0.000
216	A	230	GLN	0	0.021	0.002	51.035	0.005	0.005	0.000	0.000	0.000
217	A	231	GLY	0	0.008	0.017	51.136	-0.002	-0.002	0.000	0.000	0.000
218	A	232	ASN	0	-0.003	-0.039	50.411	0.004	0.004	0.000	0.000	0.000
219	A	233	THR	0	0.009	-0.011	50.239	0.003	0.003	0.000	0.000	0.000
220	A	234	GLU	-1	-0.815	-0.924	47.286	0.092	0.092	0.000	0.000	0.000
221	A	235	GLN	0	0.049	0.033	51.365	-0.003	-0.003	0.000	0.000	0.000
222	A	236	HIS	0	-0.008	0.038	54.038	-0.001	-0.001	0.000	0.000	0.000
223	A	237	GLN	0	0.037	0.022	50.648	-0.002	-0.002	0.000	0.000	0.000
224	A	238	LEU	0	0.067	0.023	53.706	-0.002	-0.002	0.000	0.000	0.000
225	A	239	ALA	0	-0.022	0.003	55.974	-0.003	-0.003	0.000	0.000	0.000
226	A	240	LEU	0	-0.038	-0.023	54.826	-0.003	-0.003	0.000	0.000	0.000
227	A	241	ILE	0	0.056	0.009	52.639	-0.002	-0.002	0.000	0.000	0.000
228	A	242	SER	0	0.040	0.027	57.147	-0.003	-0.003	0.000	0.000	0.000
229	A	243	GLN	0	-0.146	-0.082	60.555	-0.002	-0.002	0.000	0.000	0.000
230	A	244	LEU	0	-0.031	-0.009	57.546	-0.002	-0.002	0.000	0.000	0.000
231	A	245	CYS	0	-0.001	-0.019	58.202	-0.001	-0.001	0.000	0.000	0.000
232	A	246	GLY	0	0.002	0.002	60.930	-0.001	-0.001	0.000	0.000	0.000
233	A	247	SER	0	-0.071	-0.048	62.279	0.002	0.002	0.000	0.000	0.000
234	A	248	ILE	0	0.065	0.023	58.037	-0.001	-0.001	0.000	0.000	0.000
235	A	249	THR	0	0.018	0.003	62.254	-0.001	-0.001	0.000	0.000	0.000
236	A	250	PRO	0	0.007	0.024	64.032	0.000	0.000	0.000	0.000	0.000
237	A	251	GLU	-1	-0.984	-0.987	65.049	0.037	0.037	0.000	0.000	0.000
238	A	252	VAL	0	-0.086	-0.043	61.897	0.000	0.000	0.000	0.000	0.000
239	A	253	TRP	0	0.015	-0.008	54.507	0.002	0.002	0.000	0.000	0.000
240	A	254	PRO	0	0.057	0.036	61.604	0.001	0.001	0.000	0.000	0.000
241	A	255	ASN	0	-0.038	-0.037	59.627	0.001	0.001	0.000	0.000	0.000
242	A	256	VAL	0	-0.026	0.012	59.054	0.002	0.002	0.000	0.000	0.000
243	A	257	ASP	-1	-0.859	-0.959	59.547	0.048	0.048	0.000	0.000	0.000
244	A	258	ASN	0	-0.048	-0.021	57.954	0.000	0.000	0.000	0.000	0.000
245	A	259	TYR	0	-0.093	-0.049	52.727	0.001	0.001	0.000	0.000	0.000
246	A	260	GLU	-1	-0.928	-0.973	55.143	0.065	0.065	0.000	0.000	0.000
247	A	261	LEU	0	-0.073	-0.058	52.568	0.000	0.000	0.000	0.000	0.000
248	A	262	TYR	0	0.040	0.022	57.150	0.000	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.906	-0.967	59.849	0.047	0.047	0.000	0.000	0.000
250	A	264	LYS	1	0.850	0.948	57.676	-0.062	-0.062	0.000	0.000	0.000
251	A	265	LEU	0	-0.006	-0.001	55.386	0.002	0.002	0.000	0.000	0.000
252	A	266	GLU	-1	-0.969	-0.973	59.097	0.058	0.058	0.000	0.000	0.000
253	A	267	LEU	0	0.029	0.037	59.888	0.001	0.001	0.000	0.000	0.000
254	A	268	VAL	0	-0.014	-0.021	62.184	-0.002	-0.002	0.000	0.000	0.000
255	A	269	LYS	1	1.019	0.991	64.938	-0.043	-0.043	0.000	0.000	0.000
256	A	270	GLY	0	-0.047	0.009	67.374	0.000	0.000	0.000	0.000	0.000
257	A	271	GLN	0	0.079	0.044	68.006	0.000	0.000	0.000	0.000	0.000
258	A	272	LYS	1	0.819	0.901	64.857	-0.047	-0.047	0.000	0.000	0.000
259	A	273	ARG	1	1.031	1.018	63.873	-0.042	-0.042	0.000	0.000	0.000
260	A	274	LYS	1	0.952	0.989	64.678	-0.044	-0.044	0.000	0.000	0.000
261	A	275	VAL	0	0.091	0.054	59.500	0.000	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.931	0.968	61.496	-0.041	-0.041	0.000	0.000	0.000
263	A	277	ASP	-1	-0.934	-0.972	63.521	0.040	0.040	0.000	0.000	0.000
264	A	278	ARG	1	0.874	0.945	58.115	-0.058	-0.058	0.000	0.000	0.000
265	A	279	LEU	0	0.026	-0.002	57.397	0.001	0.001	0.000	0.000	0.000
266	A	280	LYS	1	0.937	0.988	61.368	-0.039	-0.039	0.000	0.000	0.000
267	A	281	ALA	0	-0.026	0.003	63.255	-0.001	-0.001	0.000	0.000	0.000
268	A	282	TYR	0	-0.036	-0.004	58.512	0.000	0.000	0.000	0.000	0.000
269	A	283	VAL	0	0.004	0.005	58.305	-0.001	-0.001	0.000	0.000	0.000
270	A	284	ARG	1	0.949	0.957	60.084	-0.042	-0.042	0.000	0.000	0.000
271	A	285	ASP	-1	-0.833	-0.910	60.445	0.040	0.040	0.000	0.000	0.000
272	A	286	PRO	0	0.055	0.018	61.782	0.002	0.002	0.000	0.000	0.000
273	A	287	TYR	0	0.043	0.020	60.533	0.001	0.001	0.000	0.000	0.000
274	A	288	ALA	0	0.020	0.012	57.610	0.002	0.002	0.000	0.000	0.000
275	A	289	LEU	0	-0.014	-0.014	58.197	0.002	0.002	0.000	0.000	0.000
276	A	290	ASP	-1	-0.891	-0.957	60.321	0.043	0.043	0.000	0.000	0.000
277	A	291	LEU	0	0.017	0.025	53.674	0.001	0.001	0.000	0.000	0.000
278	A	292	ILE	0	0.002	-0.018	55.053	0.002	0.002	0.000	0.000	0.000
279	A	293	ASP	-1	-0.984	-1.001	56.560	0.049	0.049	0.000	0.000	0.000
280	A	294	LYS	1	0.937	0.970	57.612	-0.041	-0.041	0.000	0.000	0.000
281	A	295	LEU	0	0.008	0.013	51.117	0.001	0.001	0.000	0.000	0.000
282	A	296	LEU	0	-0.097	-0.038	52.692	0.003	0.003	0.000	0.000	0.000
283	A	297	VAL	0	0.004	0.017	55.388	-0.001	-0.001	0.000	0.000	0.000
284	A	298	LEU	0	-0.039	-0.032	55.700	0.003	0.003	0.000	0.000	0.000
285	A	299	ASP	-1	-0.776	-0.900	56.062	0.055	0.055	0.000	0.000	0.000
286	A	300	PRO	0	-0.017	-0.015	52.258	0.000	0.000	0.000	0.000	0.000
287	A	301	ALA	0	-0.046	-0.021	53.662	0.000	0.000	0.000	0.000	0.000
288	A	302	GLN	0	-0.038	-0.017	55.542	-0.001	-0.001	0.000	0.000	0.000
289	A	303	ARG	1	0.707	0.876	50.550	-0.067	-0.067	0.000	0.000	0.000
290	A	304	ILE	0	-0.039	0.009	53.402	0.000	0.000	0.000	0.000	0.000
291	A	305	ASP	-1	-0.808	-0.935	50.556	0.056	0.056	0.000	0.000	0.000
292	A	306	SER	0	-0.016	-0.037	46.650	-0.002	-0.002	0.000	0.000	0.000
293	A	307	ASP	-1	-0.936	-0.963	49.365	0.047	0.047	0.000	0.000	0.000
294	A	308	ASP	-1	-0.823	-0.911	50.984	0.043	0.043	0.000	0.000	0.000
295	A	309	ALA	0	-0.070	-0.048	51.475	-0.001	-0.001	0.000	0.000	0.000
296	A	310	LEU	0	-0.076	-0.050	47.393	-0.001	-0.001	0.000	0.000	0.000
297	A	311	ASN	0	0.000	-0.003	51.975	-0.002	-0.002	0.000	0.000	0.000
298	A	312	HIS	0	-0.007	0.022	55.331	-0.002	-0.002	0.000	0.000	0.000
299	A	313	ASP	-1	-0.824	-0.921	57.272	0.035	0.035	0.000	0.000	0.000
300	A	314	PHE	0	-0.055	-0.022	53.663	0.000	0.000	0.000	0.000	0.000
301	A	315	PHE	0	-0.103	-0.059	51.528	0.001	0.001	0.000	0.000	0.000
302	A	316	TRP	0	-0.065	-0.021	53.717	-0.002	-0.002	0.000	0.000	0.000
303	A	317	SER	0	-0.005	-0.025	58.624	-0.001	-0.001	0.000	0.000	0.000
304	A	318	ASP	-1	-0.874	-0.949	59.781	0.031	0.031	0.000	0.000	0.000
305	A	319	PRO	0	-0.075	-0.016	58.799	0.000	0.000	0.000	0.000	0.000
306	A	320	MET	0	-0.006	-0.009	55.839	0.002	0.002	0.000	0.000	0.000
307	A	321	PRO	0	-0.001	-0.013	51.652	0.001	0.001	0.000	0.000	0.000
308	A	322	SER	0	-0.045	-0.036	51.885	-0.001	-0.001	0.000	0.000	0.000
309	A	323	ASP	-1	-0.869	-0.957	47.159	0.051	0.051	0.000	0.000	0.000
310	A	324	LEU	0	-0.004	-0.009	45.228	0.000	0.000	0.000	0.000	0.000
311	A	325	LYS	1	0.879	0.947	43.605	-0.047	-0.047	0.000	0.000	0.000
312	A	326	GLY	0	0.001	0.018	45.780	0.001	0.001	0.000	0.000	0.000
313	A	327	MET	0	-0.034	0.004	45.773	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)