FMO DATABASE

FMODB ID: NN47Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3283009.689098
FMO2-HF: Nuclear repulsion	3181143.312366
FMO2-HF: Total energy	-101866.376732
FMO2-MP2: Total energy	-102151.313519

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.
-9.918	-5.647	7.729	-5.208	-6.794	-0.025

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 : 0.054 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	24	ASN	0	0.026	0.011	2.153	-5.218	-1.728	2.767	-2.568	-3.690	0.007
4	A	25	ASP	-1	-0.699	-0.849	2.051	-12.351	-12.068	4.963	-2.453	-2.793	-0.032
5	A	26	ARG	1	0.879	0.938	3.805	4.506	5.004	-0.001	-0.187	-0.311	0.000
6	A	27	VAL	0	0.036	0.012	6.122	0.384	0.384	0.000	0.000	0.000	0.000
7	A	28	LEU	0	0.023	0.029	7.381	0.109	0.109	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.821	0.882	5.138	2.121	2.121	0.000	0.000	0.000	0.000
9	A	30	ALA	0	-0.040	-0.011	10.382	0.088	0.088	0.000	0.000	0.000	0.000
10	A	31	MET	0	0.017	0.006	11.081	0.074	0.074	0.000	0.000	0.000	0.000
11	A	32	LEU	0	0.010	0.014	12.216	0.037	0.037	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.985	0.999	13.471	0.537	0.537	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.019	0.014	16.302	0.032	0.032	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.730	-0.840	17.736	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.930	-0.971	17.302	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	37	THR	0	-0.135	-0.078	20.743	0.016	0.016	0.000	0.000	0.000	0.000
17	A	38	CYS	0	-0.070	-0.028	22.082	0.013	0.013	0.000	0.000	0.000	0.000
18	A	39	ALA	0	0.052	0.030	24.233	0.014	0.014	0.000	0.000	0.000	0.000
19	A	40	PRO	0	-0.014	0.012	25.603	0.000	0.000	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.001	-0.012	29.047	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	42	VAL	0	0.056	0.020	31.090	0.004	0.004	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.032	-0.023	32.834	0.005	0.005	0.000	0.000	0.000	0.000
23	A	44	TYR	0	0.017	-0.020	33.171	0.004	0.004	0.000	0.000	0.000	0.000
24	A	45	PHE	0	0.016	-0.004	36.392	0.001	0.001	0.000	0.000	0.000	0.000
25	A	46	LYS	1	0.893	0.962	37.871	0.038	0.038	0.000	0.000	0.000	0.000
26	A	47	CYS	0	-0.052	-0.032	38.644	0.001	0.001	0.000	0.000	0.000	0.000
27	A	48	VAL	0	-0.007	0.017	37.449	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	49	GLN	0	-0.034	-0.028	38.825	0.003	0.003	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.908	0.945	42.431	0.033	0.033	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.833	-0.897	46.057	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.027	0.015	40.356	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	LEU	0	0.029	0.004	42.205	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.030	0.003	38.610	0.000	0.000	0.000	0.000	0.000	0.000
34	A	55	SER	0	0.018	0.017	39.417	0.000	0.000	0.000	0.000	0.000	0.000
35	A	56	MET	0	-0.002	0.010	41.742	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	ARG	1	0.783	0.862	31.319	0.026	0.026	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.897	0.959	36.394	0.004	0.004	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.002	0.002	38.218	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	VAL	0	-0.010	-0.006	37.757	0.001	0.001	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.031	0.008	34.091	0.000	0.000	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.021	-0.013	35.134	0.001	0.001	0.000	0.000	0.000	0.000
42	A	63	TRP	0	0.021	0.018	37.146	0.000	0.000	0.000	0.000	0.000	0.000
43	A	64	MET	0	-0.055	-0.027	33.094	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.010	0.011	32.033	0.000	0.000	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.855	-0.949	34.164	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.025	-0.005	36.657	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	CYS	0	-0.052	-0.032	31.660	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.947	-0.971	32.643	0.013	0.013	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.877	-0.940	34.337	0.008	0.008	0.000	0.000	0.000	0.000
50	A	71	GLN	0	-0.026	-0.009	35.646	0.000	0.000	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.737	0.866	33.180	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	73	CYS	0	-0.034	-0.013	30.567	0.000	0.000	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.896	-0.949	24.951	0.013	0.013	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.871	-0.930	24.299	0.025	0.025	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.882	-0.946	20.784	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	77	VAL	0	0.005	-0.003	24.467	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	78	PHE	0	0.042	0.020	27.473	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.028	-0.022	24.604	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	80	LEU	0	-0.024	0.005	23.604	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	81	ALA	0	0.022	0.010	26.130	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	82	MET	0	-0.006	-0.001	28.905	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	83	ASN	0	-0.018	-0.004	25.178	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	84	TYR	0	-0.010	-0.036	25.841	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	85	LEU	0	0.076	0.029	30.039	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	86	ASP	-1	-0.736	-0.825	30.104	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	87	ARG	1	0.821	0.922	25.658	0.092	0.092	0.000	0.000	0.000	0.000
67	A	88	PHE	0	0.030	0.017	31.088	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	89	LEU	0	0.016	0.001	34.442	0.001	0.001	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.041	-0.037	32.748	0.002	0.002	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.067	-0.031	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	92	GLU	-1	-0.839	-0.900	36.208	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	93	PRO	0	-0.020	0.001	39.565	0.002	0.002	0.000	0.000	0.000	0.000
73	A	94	VAL	0	-0.050	-0.019	39.783	0.000	0.000	0.000	0.000	0.000	0.000
74	A	95	LYN	0	0.061	0.044	42.994	0.001	0.001	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.916	0.930	44.785	0.018	0.018	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.032	-0.019	45.494	0.000	0.000	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.955	0.965	44.130	0.030	0.030	0.000	0.000	0.000	0.000
78	A	99	LEU	0	0.020	0.013	38.779	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	100	GLN	0	0.056	0.028	40.217	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.050	0.038	40.749	0.000	0.000	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.029	0.011	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.075	0.020	36.301	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.040	0.015	36.051	0.000	0.000	0.000	0.000	0.000	0.000
84	A	105	THR	0	-0.032	-0.035	36.192	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	106	CYS	0	-0.090	-0.040	32.474	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	107	MET	0	0.022	0.025	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.001	0.005	32.750	0.000	0.000	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.008	-0.012	29.782	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	110	ALA	0	-0.011	-0.012	28.296	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	111	SER	0	0.003	-0.021	28.033	0.000	0.000	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.787	0.861	29.380	0.039	0.039	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.083	-0.027	24.597	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.786	0.888	19.897	0.032	0.032	0.000	0.000	0.000	0.000
94	A	115	GLU	-1	-0.722	-0.803	25.394	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.027	-0.024	27.758	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.066	-0.036	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.004	0.010	31.183	0.001	0.001	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.011	0.009	33.323	0.001	0.001	0.000	0.000	0.000	0.000
99	A	120	THR	0	-0.008	-0.007	36.135	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.029	0.016	39.522	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.802	-0.914	41.308	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.879	0.933	40.176	0.011	0.011	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.013	0.007	36.798	0.001	0.001	0.000	0.000	0.000	0.000
104	A	125	CYS	0	-0.052	-0.012	40.988	0.000	0.000	0.000	0.000	0.000	0.000
105	A	126	ILE	0	0.032	0.027	44.568	0.001	0.001	0.000	0.000	0.000	0.000
106	A	127	TYR	0	-0.021	-0.019	40.273	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.091	-0.056	43.520	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.873	-0.929	45.772	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	130	ASN	0	-0.119	-0.070	47.804	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.025	-0.005	48.042	0.000	0.000	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.043	-0.009	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.902	0.932	47.076	0.018	0.018	0.000	0.000	0.000	0.000
113	A	134	PRO	0	0.047	0.008	43.951	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	135	GLU	-1	-0.806	-0.905	44.081	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	136	GLU	-1	-0.891	-0.938	45.393	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.005	0.012	39.102	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.026	0.012	39.969	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	139	GLN	0	-0.064	-0.041	40.837	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	140	MET	0	-0.010	-0.012	39.452	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.822	-0.884	35.339	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	142	LEU	0	-0.005	-0.001	36.305	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	143	LEU	0	-0.013	-0.003	37.689	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	144	LEU	0	0.008	0.002	33.116	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	145	VAL	0	0.042	0.018	31.512	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	146	ASN	0	-0.040	-0.020	32.382	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.795	0.891	34.160	0.049	0.049	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.041	-0.011	29.376	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.901	0.941	29.172	0.091	0.091	0.000	0.000	0.000	0.000
129	A	150	TRP	0	0.003	-0.013	29.199	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.053	0.006	23.050	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	152	LEU	0	0.069	0.021	25.785	0.003	0.003	0.000	0.000	0.000	0.000
132	A	153	ALA	0	-0.014	0.020	20.777	0.009	0.009	0.000	0.000	0.000	0.000
133	A	154	ALA	0	0.002	-0.009	20.300	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.041	-0.003	14.679	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	156	THR	0	0.008	-0.018	19.126	0.011	0.011	0.000	0.000	0.000	0.000
136	A	157	PRO	0	-0.015	-0.027	18.755	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	HIS	0	0.108	0.050	18.104	0.009	0.009	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.795	-0.864	15.676	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.042	-0.028	13.233	0.011	0.011	0.000	0.000	0.000	0.000
140	A	161	ILE	0	-0.012	-0.003	13.660	0.038	0.038	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.770	-0.861	13.800	0.162	0.162	0.000	0.000	0.000	0.000
142	A	163	HIS	0	0.020	0.025	6.832	0.050	0.050	0.000	0.000	0.000	0.000
143	A	164	PHE	0	-0.013	-0.020	9.329	0.099	0.099	0.000	0.000	0.000	0.000
144	A	165	LEU	0	0.057	0.014	11.074	0.050	0.050	0.000	0.000	0.000	0.000
145	A	166	SER	0	-0.107	-0.057	8.109	0.084	0.084	0.000	0.000	0.000	0.000
146	A	167	LYS	1	0.770	0.882	5.530	-0.391	-0.391	0.000	0.000	0.000	0.000
147	A	168	MET	0	-0.033	0.011	8.640	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	169	PRO	0	-0.003	-0.006	12.326	0.013	0.013	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.826	-0.917	13.713	0.161	0.161	0.000	0.000	0.000	0.000
150	A	171	ALA	0	0.036	0.023	15.757	0.020	0.020	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.768	-0.899	16.260	0.152	0.152	0.000	0.000	0.000	0.000
152	A	173	GLU	-1	-0.877	-0.937	18.521	0.116	0.116	0.000	0.000	0.000	0.000
153	A	174	ASN	0	-0.020	-0.029	20.295	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	175	LYS	1	0.867	0.935	12.794	-0.269	-0.269	0.000	0.000	0.000	0.000
155	A	176	GLN	0	0.033	0.026	18.839	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.022	0.000	21.456	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	178	ILE	0	-0.001	-0.007	18.331	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.793	0.863	16.054	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.981	0.998	20.691	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	181	HIS	0	-0.005	-0.002	24.238	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	182	ALA	0	0.020	0.006	20.722	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	183	GLN	0	-0.014	-0.034	21.179	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	184	THR	0	-0.007	0.004	23.918	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	185	PHE	0	0.000	-0.015	24.795	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	186	VAL	0	0.015	0.013	22.000	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.025	0.018	25.289	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	188	LEU	0	0.020	0.008	28.600	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	189	CYS	0	-0.027	-0.012	26.699	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	190	ALA	0	0.013	0.022	27.888	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.043	-0.028	29.465	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.832	-0.932	31.791	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	193	VAL	0	-0.028	-0.029	31.858	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.751	0.840	25.506	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.032	-0.017	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.038	-0.006	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	197	SER	0	-0.050	-0.030	29.025	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	198	ASN	0	-0.051	-0.019	24.062	0.005	0.005	0.000	0.000	0.000	0.000
178	A	199	PRO	0	0.026	0.034	20.118	0.002	0.002	0.000	0.000	0.000	0.000
179	A	200	PRO	0	0.062	0.011	19.513	0.013	0.013	0.000	0.000	0.000	0.000
180	A	201	SER	0	-0.026	-0.050	16.120	0.026	0.026	0.000	0.000	0.000	0.000
181	A	202	MET	0	-0.009	-0.020	17.621	0.023	0.023	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.042	0.021	20.034	0.015	0.015	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.001	0.025	17.454	0.011	0.011	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.014	-0.011	16.520	0.017	0.017	0.000	0.000	0.000	0.000
185	A	206	GLY	0	0.044	0.014	18.099	0.013	0.013	0.000	0.000	0.000	0.000
186	A	207	SER	0	-0.035	-0.026	21.524	0.006	0.006	0.000	0.000	0.000	0.000
187	A	208	VAL	0	0.005	-0.009	16.409	0.007	0.007	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.047	-0.025	19.108	0.010	0.010	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.051	0.028	20.882	0.004	0.004	0.000	0.000	0.000	0.000
190	A	211	ALA	0	-0.032	-0.003	21.651	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	VAL	0	0.000	-0.013	18.326	0.001	0.001	0.000	0.000	0.000	0.000
192	A	213	GLN	0	-0.082	-0.040	21.827	0.005	0.005	0.000	0.000	0.000	0.000
193	A	214	GLY	0	0.034	0.013	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.054	-0.023	23.164	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	ASN	0	-0.015	-0.016	23.871	0.004	0.004	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.021	-0.013	25.882	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.871	0.940	28.812	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	219	SER	0	-0.015	-0.003	27.393	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	220	PRO	0	0.037	0.018	26.937	0.007	0.007	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.074	-0.036	24.939	0.005	0.005	0.000	0.000	0.000	0.000
201	A	222	ASN	0	0.001	0.030	23.760	0.010	0.010	0.000	0.000	0.000	0.000
202	A	223	PHE	0	0.023	0.023	21.259	0.010	0.010	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.043	0.002	18.603	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	225	SER	0	-0.002	-0.003	15.517	0.012	0.012	0.000	0.000	0.000	0.000
205	A	226	TYR	0	0.006	-0.004	17.656	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.046	-0.007	19.395	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	228	ARG	1	0.902	0.937	18.824	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	229	LEU	0	0.063	0.041	15.251	0.002	0.002	0.000	0.000	0.000	0.000
209	A	230	THR	0	0.078	0.045	16.734	0.007	0.007	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.949	0.986	17.681	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	232	PHE	0	0.002	0.019	9.476	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	233	LEU	0	0.055	0.023	12.675	0.010	0.010	0.000	0.000	0.000	0.000
213	A	234	SER	0	0.020	-0.012	14.163	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	235	ARG	1	0.919	0.957	12.056	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.036	-0.002	8.996	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	237	ILE	0	0.031	0.001	10.958	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.765	0.890	9.087	0.084	0.084	0.000	0.000	0.000	0.000
218	A	239	CYS	0	-0.002	0.029	15.159	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.742	-0.867	18.763	0.007	0.007	0.000	0.000	0.000	0.000
220	A	241	PRO	0	-0.047	-0.035	20.013	0.004	0.004	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.789	-0.867	21.362	0.028	0.028	0.000	0.000	0.000	0.000
222	A	243	CYS	0	-0.029	-0.025	23.516	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	LEU	0	-0.023	-0.021	18.117	0.002	0.002	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.719	0.839	22.368	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.076	0.037	25.098	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	CYM	-1	-0.859	-0.851	23.641	0.002	0.002	0.000	0.000	0.000	0.000
227	A	248	GLN	0	0.001	-0.033	23.733	0.005	0.005	0.000	0.000	0.000	0.000
228	A	249	GLU	-1	-0.900	-0.952	25.551	0.019	0.019	0.000	0.000	0.000	0.000
229	A	250	GLN	0	-0.027	-0.022	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.015	-0.005	24.631	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.838	-0.915	27.787	0.039	0.039	0.000	0.000	0.000	0.000
232	A	253	ALA	0	0.020	0.010	30.427	0.000	0.000	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.016	-0.001	30.430	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	255	LEU	0	-0.013	-0.001	30.683	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	GLU	-1	-0.874	-0.940	33.240	0.017	0.017	0.000	0.000	0.000	0.000
236	A	257	SER	0	-0.072	-0.041	36.167	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	258	SER	0	-0.073	-0.048	35.212	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.006	0.015	37.701	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	ARG	1	0.901	0.935	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	261	GLN	0	-0.001	-0.012	36.691	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	262	ALA	0	0.019	0.018	39.956	0.000	0.000	0.000	0.000	0.000	0.000
242	A	263	GLN	0	-0.010	-0.004	41.798	0.000	0.000	0.000	0.000	0.000	0.000
243	A	264	GLN	0	-0.006	-0.003	44.748	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	ASN	0	-0.038	-0.017	43.762	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	266	MET	0	-0.010	0.021	47.959	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	ASP	-1	-0.980	-0.983	51.258	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LEU)