FMO DATABASE

FMODB ID: G5141

Calculation Name: 2W99-A-Xray372

Preferred Name: G1/S-specific cyclin D1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2W99

Chain ID: A

ChEMBL ID: CHEMBL3610

UniProt ID: P24385

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	246
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3281658.674263
FMO2-HF: Nuclear repulsion	3179795.450973
FMO2-HF: Total energy	-101863.22329
FMO2-MP2: Total energy	-102148.537514

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:22:LEU)

Summations of interaction energy for fragment #1(A:22:LEU)

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.
-5.346	0.532	2.632	-3.584	-4.926	0.005

Interaction energy analysis for fragmet #1(A:22:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	24	ASN	0	0.071	0.028	2.100	-5.726	-0.859	2.613	-3.339	-4.141	0.006
4	A	25	ASP	-1	-0.818	-0.911	3.301	-6.417	-5.601	0.020	-0.227	-0.609	-0.001
5	A	26	ARG	1	0.929	0.963	4.452	3.810	4.005	-0.001	-0.018	-0.176	0.000
6	A	27	VAL	0	0.014	0.009	6.542	0.383	0.383	0.000	0.000	0.000	0.000
7	A	28	LEU	0	0.031	0.034	7.445	0.132	0.132	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.877	0.922	6.124	1.626	1.626	0.000	0.000	0.000	0.000
9	A	30	ALA	0	-0.045	-0.019	10.742	0.114	0.114	0.000	0.000	0.000	0.000
10	A	31	MET	0	0.019	0.004	10.897	0.078	0.078	0.000	0.000	0.000	0.000
11	A	32	LEU	0	0.001	0.000	12.607	0.045	0.045	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.979	1.003	13.641	0.632	0.632	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.011	0.003	16.639	0.039	0.039	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.790	-0.875	17.588	-0.123	-0.123	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.935	-0.976	18.004	-0.249	-0.249	0.000	0.000	0.000	0.000
16	A	37	THR	0	-0.137	-0.061	20.735	0.015	0.015	0.000	0.000	0.000	0.000
17	A	38	CYS	0	-0.058	-0.024	22.400	0.015	0.015	0.000	0.000	0.000	0.000
18	A	39	ALA	0	0.036	0.021	24.202	0.014	0.014	0.000	0.000	0.000	0.000
19	A	40	PRO	0	-0.008	0.008	25.635	0.001	0.001	0.000	0.000	0.000	0.000
20	A	41	SER	0	0.007	-0.002	29.148	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	42	VAL	0	0.046	0.013	31.103	0.005	0.005	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.044	-0.037	32.766	0.006	0.006	0.000	0.000	0.000	0.000
23	A	44	TYR	0	-0.014	-0.001	33.249	0.005	0.005	0.000	0.000	0.000	0.000
24	A	45	PHE	0	0.030	0.015	36.292	0.002	0.002	0.000	0.000	0.000	0.000
25	A	46	LYS	1	0.936	0.981	39.281	0.048	0.048	0.000	0.000	0.000	0.000
26	A	47	CYS	0	-0.064	-0.048	39.136	0.002	0.002	0.000	0.000	0.000	0.000
27	A	48	VAL	0	0.024	0.027	37.994	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	GLN	0	-0.074	-0.052	38.909	0.005	0.005	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.950	0.976	42.316	0.040	0.040	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.878	-0.945	45.985	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.018	0.007	40.419	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	LEU	0	0.035	0.010	42.250	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.038	0.011	38.582	0.000	0.000	0.000	0.000	0.000	0.000
34	A	55	SER	0	0.010	0.007	39.319	0.000	0.000	0.000	0.000	0.000	0.000
35	A	56	MET	0	0.000	0.008	41.954	0.001	0.001	0.000	0.000	0.000	0.000
36	A	57	ARG	1	0.836	0.905	31.264	0.040	0.040	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.920	0.979	36.482	0.013	0.013	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.011	0.003	38.308	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	VAL	0	0.001	0.005	37.911	0.001	0.001	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.032	0.012	33.843	0.000	0.000	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.035	-0.035	35.080	0.001	0.001	0.000	0.000	0.000	0.000
42	A	63	TRP	0	0.035	0.032	36.947	0.000	0.000	0.000	0.000	0.000	0.000
43	A	64	MET	0	-0.062	-0.033	32.852	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.013	0.000	31.739	0.000	0.000	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.858	-0.924	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.021	0.010	36.056	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	CYS	0	-0.060	-0.041	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.937	-0.960	32.721	0.003	0.003	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.964	-0.971	34.213	0.000	0.000	0.000	0.000	0.000	0.000
50	A	71	GLN	0	-0.063	0.005	35.515	0.002	0.002	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.861	0.926	32.614	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	73	CYS	0	-0.062	-0.027	30.399	0.000	0.000	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.910	-0.946	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.872	-0.947	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.937	-0.979	20.709	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.025	-0.027	24.254	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	78	PHE	0	0.034	0.005	27.466	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.062	-0.028	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.001	0.008	23.762	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	81	ALA	0	0.014	0.008	26.047	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	82	MET	0	0.010	0.003	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	83	ASN	0	0.020	0.029	25.190	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	84	TYR	0	-0.034	-0.055	25.830	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	85	LEU	0	0.058	0.011	29.965	0.000	0.000	0.000	0.000	0.000	0.000
65	A	86	ASP	-1	-0.738	-0.862	30.064	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	87	ARG	1	0.823	0.928	25.849	0.114	0.114	0.000	0.000	0.000	0.000
67	A	88	PHE	0	0.023	0.020	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	89	LEU	0	-0.004	0.008	34.311	0.002	0.002	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.035	-0.055	32.773	0.001	0.001	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.071	-0.034	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	92	GLU	-1	-0.956	-0.993	36.246	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	93	PRO	0	-0.032	0.007	39.392	0.002	0.002	0.000	0.000	0.000	0.000
73	A	94	VAL	0	-0.025	-0.011	40.198	0.000	0.000	0.000	0.000	0.000	0.000
74	A	95	LYN	0	0.071	0.038	43.219	0.001	0.001	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.996	0.995	44.719	0.024	0.024	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.049	-0.019	45.401	0.000	0.000	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.960	0.972	44.215	0.039	0.039	0.000	0.000	0.000	0.000
78	A	99	LEU	0	0.001	0.006	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	100	GLN	0	0.068	0.023	40.369	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.052	0.038	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.012	-0.001	36.374	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.046	0.014	36.167	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.044	0.019	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	105	THR	0	-0.020	-0.002	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	106	CYS	0	-0.073	-0.025	32.119	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	107	MET	0	0.040	0.019	31.712	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	108	PHE	0	-0.027	-0.004	32.522	0.000	0.000	0.000	0.000	0.000	0.000
88	A	109	VAL	0	0.001	-0.014	29.674	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	110	ALA	0	-0.027	-0.008	28.167	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	111	SER	0	0.017	-0.005	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.841	0.921	29.334	0.054	0.054	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.099	-0.040	24.290	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.904	0.955	20.940	0.080	0.080	0.000	0.000	0.000	0.000
94	A	115	GLU	-1	-0.744	-0.838	25.571	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.055	-0.022	27.130	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.020	-0.021	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.003	0.015	31.475	0.001	0.001	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.031	0.008	33.078	0.003	0.003	0.000	0.000	0.000	0.000
99	A	120	THR	0	-0.065	-0.020	35.654	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.058	0.013	39.082	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.875	-0.949	40.779	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.947	0.967	39.548	0.018	0.018	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.015	0.005	36.482	0.001	0.001	0.000	0.000	0.000	0.000
104	A	125	CYS	0	-0.051	-0.014	40.759	0.000	0.000	0.000	0.000	0.000	0.000
105	A	126	ILE	0	0.040	0.046	44.267	0.001	0.001	0.000	0.000	0.000	0.000
106	A	127	TYR	0	-0.008	-0.057	39.990	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.151	-0.074	43.119	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.861	-0.932	45.341	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	130	ASN	0	-0.144	-0.082	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.032	0.005	47.516	0.000	0.000	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.003	-0.008	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.961	0.978	46.835	0.024	0.024	0.000	0.000	0.000	0.000
113	A	134	PRO	0	0.040	0.007	44.009	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	135	GLU	-1	-0.873	-0.955	44.013	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	136	GLU	-1	-0.920	-0.963	45.323	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.004	0.007	38.969	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.006	-0.014	40.129	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	139	GLN	0	-0.033	-0.003	40.959	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	140	MET	0	-0.003	-0.016	39.335	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.841	-0.927	35.350	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	142	LEU	0	0.011	0.011	35.993	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	143	LEU	0	-0.017	-0.004	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	144	LEU	0	0.012	0.002	32.458	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	145	VAL	0	0.040	0.008	31.711	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	146	ASN	0	-0.017	-0.008	32.484	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.855	0.944	34.201	0.061	0.061	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.037	-0.005	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.915	0.946	29.205	0.101	0.101	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.007	-0.010	29.144	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.045	0.005	23.681	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	152	LEU	0	0.052	0.017	25.568	0.003	0.003	0.000	0.000	0.000	0.000
132	A	153	ALA	0	0.004	0.050	20.748	0.011	0.011	0.000	0.000	0.000	0.000
133	A	154	ALA	0	-0.017	-0.019	20.302	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.018	0.001	14.711	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	156	THR	0	-0.009	-0.005	18.725	0.017	0.017	0.000	0.000	0.000	0.000
136	A	157	PRO	0	-0.019	-0.027	18.450	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	158	HIS	0	0.124	0.044	17.835	0.004	0.004	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.782	-0.876	15.095	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.063	-0.046	13.441	0.005	0.005	0.000	0.000	0.000	0.000
140	A	161	ILE	0	-0.003	-0.002	13.181	0.044	0.044	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.758	-0.864	13.431	0.140	0.140	0.000	0.000	0.000	0.000
142	A	163	HIS	0	-0.011	0.016	6.315	0.058	0.058	0.000	0.000	0.000	0.000
143	A	164	PHE	0	-0.020	-0.008	9.304	0.107	0.107	0.000	0.000	0.000	0.000
144	A	165	LEU	0	0.053	0.017	11.093	0.050	0.050	0.000	0.000	0.000	0.000
145	A	166	SER	0	-0.141	-0.101	8.049	0.067	0.067	0.000	0.000	0.000	0.000
146	A	167	LYS	1	0.819	0.908	5.016	-0.345	-0.345	0.000	0.000	0.000	0.000
147	A	168	MET	0	-0.026	0.008	8.024	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	169	PRO	0	-0.038	-0.003	11.564	0.016	0.016	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.802	-0.935	13.287	0.155	0.155	0.000	0.000	0.000	0.000
150	A	171	ALA	0	0.019	0.023	15.799	0.018	0.018	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.862	-0.955	15.829	0.159	0.159	0.000	0.000	0.000	0.000
152	A	173	GLU	-1	-0.889	-0.948	18.410	0.124	0.124	0.000	0.000	0.000	0.000
153	A	174	ASN	0	-0.008	-0.021	19.559	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	175	LYS	1	0.871	0.936	11.974	-0.307	-0.307	0.000	0.000	0.000	0.000
155	A	176	GLN	0	0.045	0.029	18.286	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.014	0.004	21.209	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.013	0.012	17.985	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.857	0.926	15.816	-0.120	-0.120	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.940	0.975	20.357	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	181	HIS	0	-0.047	-0.043	23.980	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	182	ALA	0	0.026	0.015	20.605	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	183	GLN	0	0.034	0.003	21.180	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	184	THR	0	0.008	0.024	23.966	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	185	PHE	0	0.028	0.004	24.492	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	186	VAL	0	0.010	0.000	22.117	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.029	0.024	25.250	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	188	LEU	0	0.009	0.001	28.580	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	189	CYS	0	-0.040	-0.026	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	190	ALA	0	0.013	0.030	27.957	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.075	-0.035	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.844	-0.946	31.505	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	193	VAL	0	-0.020	-0.024	31.912	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.804	0.848	25.206	0.021	0.021	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.058	-0.021	25.092	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.038	-0.013	27.405	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	197	SER	0	-0.066	-0.034	28.656	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	198	ASN	0	-0.036	-0.032	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	199	PRO	0	0.037	0.049	20.377	0.004	0.004	0.000	0.000	0.000	0.000
179	A	200	PRO	0	0.060	-0.002	19.064	0.013	0.013	0.000	0.000	0.000	0.000
180	A	201	SER	0	-0.004	-0.025	16.285	0.029	0.029	0.000	0.000	0.000	0.000
181	A	202	MET	0	-0.032	-0.032	17.672	0.024	0.024	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.021	0.018	20.178	0.018	0.018	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.005	0.033	17.093	0.014	0.014	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.012	-0.005	16.544	0.022	0.022	0.000	0.000	0.000	0.000
185	A	206	GLY	0	0.062	0.012	18.017	0.016	0.016	0.000	0.000	0.000	0.000
186	A	207	SER	0	-0.034	-0.030	21.170	0.007	0.007	0.000	0.000	0.000	0.000
187	A	208	VAL	0	-0.016	-0.015	16.108	0.010	0.010	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.064	-0.038	18.695	0.012	0.012	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.063	0.034	20.678	0.005	0.005	0.000	0.000	0.000	0.000
190	A	211	ALA	0	-0.037	-0.014	21.571	0.003	0.003	0.000	0.000	0.000	0.000
191	A	212	VAL	0	0.007	-0.015	18.158	0.003	0.003	0.000	0.000	0.000	0.000
192	A	213	GLN	0	-0.027	-0.009	21.589	0.000	0.000	0.000	0.000	0.000	0.000
193	A	214	GLY	0	0.043	0.019	24.093	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.060	-0.029	22.678	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	ASN	0	-0.010	-0.014	23.722	0.009	0.009	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.032	-0.011	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.957	0.985	28.545	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	219	SER	0	-0.038	-0.018	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	PRO	0	0.033	0.024	26.774	0.008	0.008	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.064	-0.038	25.153	0.008	0.008	0.000	0.000	0.000	0.000
201	A	222	ASN	0	0.010	0.028	23.418	0.012	0.012	0.000	0.000	0.000	0.000
202	A	223	PHE	0	0.090	0.059	20.732	0.010	0.010	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.025	-0.023	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	225	SER	0	0.045	0.030	15.557	0.019	0.019	0.000	0.000	0.000	0.000
205	A	226	TYR	0	-0.024	-0.023	17.438	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.043	-0.010	19.523	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	228	ARG	1	0.871	0.937	18.620	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	229	LEU	0	0.091	0.042	15.237	0.003	0.003	0.000	0.000	0.000	0.000
209	A	230	THR	0	0.053	0.030	16.854	0.003	0.003	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.975	1.030	17.717	-0.077	-0.077	0.000	0.000	0.000	0.000
211	A	232	PHE	0	0.004	0.021	9.595	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	233	LEU	0	0.051	0.018	12.654	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	SER	0	0.027	-0.039	14.205	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	235	ARG	1	0.877	0.943	12.456	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.063	-0.030	9.039	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	237	ILE	0	0.011	-0.005	11.358	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.852	0.950	9.006	0.394	0.394	0.000	0.000	0.000	0.000
218	A	239	CYS	0	-0.016	0.007	15.484	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.821	-0.927	19.040	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	241	PRO	0	-0.052	-0.049	20.178	0.006	0.006	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.859	-0.933	21.618	0.007	0.007	0.000	0.000	0.000	0.000
222	A	243	CYS	0	0.048	0.035	23.189	0.001	0.001	0.000	0.000	0.000	0.000
223	A	244	LEU	0	-0.002	0.009	18.154	0.003	0.003	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.853	0.942	22.381	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.045	0.020	25.086	0.002	0.002	0.000	0.000	0.000	0.000
226	A	247	CYM	-1	-0.862	-0.834	23.886	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	248	GLN	0	-0.021	-0.041	23.923	0.004	0.004	0.000	0.000	0.000	0.000
228	A	249	GLU	-1	-0.899	-0.947	25.579	0.011	0.011	0.000	0.000	0.000	0.000
229	A	250	GLN	0	-0.029	-0.024	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.025	-0.006	24.540	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.877	-0.952	27.541	0.032	0.032	0.000	0.000	0.000	0.000
232	A	253	ALA	0	-0.018	0.005	30.419	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.014	-0.010	30.331	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	LEU	0	-0.004	-0.007	30.240	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	GLU	-1	-0.830	-0.917	33.069	0.013	0.013	0.000	0.000	0.000	0.000
236	A	257	SER	0	-0.053	-0.008	36.275	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	258	SER	0	-0.068	-0.054	35.141	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.045	-0.013	37.630	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	ARG	1	0.901	0.953	40.203	0.003	0.003	0.000	0.000	0.000	0.000
240	A	261	GLN	0	-0.045	-0.046	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	262	ALA	0	0.001	0.011	39.643	0.000	0.000	0.000	0.000	0.000	0.000
242	A	263	GLN	0	0.002	0.007	41.602	0.001	0.001	0.000	0.000	0.000	0.000
243	A	264	GLN	0	-0.052	-0.029	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	ASN	0	-0.005	-0.011	43.629	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	266	MET	0	-0.060	0.003	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	267	ASP	-1	-0.932	-0.966	50.794	-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:22:LEU)