FMO DATABASE

FMODB ID: 89L6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3280464.465032
FMO2-HF: Nuclear repulsion	3178599.167154
FMO2-HF: Total energy	-101865.297878
FMO2-MP2: Total energy	-102150.434964

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.
-5.892	0.76	2.068	-3.772	-4.948	0.008

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 : 0.060 / q_NPA : 0.028

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	0.055	0.019	2.374	-6.651	-1.197	2.038	-3.292	-4.200	0.011
4	A	25	ASP	-1	-0.782	-0.882	3.343	-6.205	-5.236	0.031	-0.449	-0.551	-0.003
5	A	26	ARG	1	0.930	0.971	3.871	4.005	4.234	-0.001	-0.031	-0.197	0.000
6	A	27	VAL	0	0.044	0.020	6.864	0.330	0.330	0.000	0.000	0.000	0.000
7	A	28	LEU	0	0.025	0.034	7.601	0.119	0.119	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.826	0.881	5.939	1.807	1.807	0.000	0.000	0.000	0.000
9	A	30	ALA	0	-0.050	-0.019	10.775	0.107	0.107	0.000	0.000	0.000	0.000
10	A	31	MET	0	0.028	0.000	11.271	0.071	0.071	0.000	0.000	0.000	0.000
11	A	32	LEU	0	0.000	0.003	12.586	0.042	0.042	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.969	0.993	13.958	0.542	0.542	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.022	0.010	16.780	0.036	0.036	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.771	-0.861	17.718	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.941	-0.969	18.363	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	37	THR	0	-0.138	-0.074	21.059	0.014	0.014	0.000	0.000	0.000	0.000
17	A	38	CYS	0	-0.067	-0.028	22.621	0.014	0.014	0.000	0.000	0.000	0.000
18	A	39	ALA	0	0.032	0.021	24.277	0.013	0.013	0.000	0.000	0.000	0.000
19	A	40	PRO	0	-0.008	0.010	25.747	0.001	0.001	0.000	0.000	0.000	0.000
20	A	41	SER	0	0.006	-0.005	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	42	VAL	0	0.039	0.011	31.124	0.004	0.004	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.028	-0.039	32.831	0.006	0.006	0.000	0.000	0.000	0.000
23	A	44	TYR	0	-0.014	-0.017	33.292	0.004	0.004	0.000	0.000	0.000	0.000
24	A	45	PHE	0	0.030	0.017	36.204	0.002	0.002	0.000	0.000	0.000	0.000
25	A	46	LYS	1	0.928	0.979	38.624	0.044	0.044	0.000	0.000	0.000	0.000
26	A	47	CYS	0	-0.062	-0.041	39.187	0.001	0.001	0.000	0.000	0.000	0.000
27	A	48	VAL	0	0.017	0.022	38.156	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	GLN	0	-0.058	-0.047	38.970	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.922	0.964	42.434	0.037	0.037	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.842	-0.917	46.100	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.019	0.002	40.470	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	LEU	0	0.047	0.015	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.034	0.007	38.537	0.000	0.000	0.000	0.000	0.000	0.000
34	A	55	SER	0	0.017	0.013	39.427	0.000	0.000	0.000	0.000	0.000	0.000
35	A	56	MET	0	-0.009	0.007	42.105	0.001	0.001	0.000	0.000	0.000	0.000
36	A	57	ARG	1	0.816	0.871	31.326	0.036	0.036	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.900	0.963	36.920	0.011	0.011	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.013	0.012	38.588	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	VAL	0	-0.015	-0.014	37.628	0.001	0.001	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.039	0.015	34.069	0.000	0.000	0.000	0.000	0.000	0.000
41	A	62	THR	0	0.025	-0.010	35.334	0.001	0.001	0.000	0.000	0.000	0.000
42	A	63	TRP	0	-0.001	0.010	37.261	0.000	0.000	0.000	0.000	0.000	0.000
43	A	64	MET	0	-0.064	-0.031	33.005	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.013	-0.001	32.213	0.000	0.000	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.855	-0.925	34.463	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.026	0.006	36.440	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	CYS	0	-0.053	-0.033	31.695	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.923	-0.949	33.040	0.004	0.004	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.903	-0.952	34.551	0.002	0.002	0.000	0.000	0.000	0.000
50	A	71	GLN	0	-0.058	-0.024	35.627	0.001	0.001	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.757	0.868	32.711	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	73	CYS	0	-0.042	-0.013	30.479	0.000	0.000	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.907	-0.953	24.540	0.001	0.001	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.846	-0.923	23.699	0.010	0.010	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.875	-0.940	20.721	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.017	-0.015	24.462	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	78	PHE	0	0.045	0.009	27.685	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.039	-0.024	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	80	LEU	0	-0.008	0.008	23.717	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	81	ALA	0	0.014	0.010	26.245	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	82	MET	0	0.002	0.008	29.052	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	83	ASN	0	0.024	0.024	25.392	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	84	TYR	0	-0.015	-0.033	26.038	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	85	LEU	0	0.057	0.014	30.150	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	86	ASP	-1	-0.727	-0.819	30.212	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	87	ARG	1	0.829	0.929	25.868	0.100	0.100	0.000	0.000	0.000	0.000
67	A	88	PHE	0	0.024	0.019	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	89	LEU	0	0.010	0.014	34.475	0.001	0.001	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.033	-0.042	32.854	0.001	0.001	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.063	-0.032	32.402	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	92	GLU	-1	-0.891	-0.935	36.388	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	93	PRO	0	-0.024	0.001	39.545	0.002	0.002	0.000	0.000	0.000	0.000
73	A	94	VAL	0	-0.031	-0.012	40.213	0.000	0.000	0.000	0.000	0.000	0.000
74	A	95	LYN	0	0.050	0.046	43.377	0.001	0.001	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.958	0.960	44.870	0.022	0.022	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.035	-0.009	45.568	0.000	0.000	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.947	0.947	44.216	0.034	0.034	0.000	0.000	0.000	0.000
78	A	99	LEU	0	0.003	0.000	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	100	GLN	0	0.058	0.028	40.552	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.053	0.037	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.017	0.008	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	103	GLY	0	0.058	0.016	36.357	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.035	0.018	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	105	THR	0	-0.026	-0.020	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	106	CYS	0	-0.076	-0.028	32.355	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	107	MET	0	0.039	0.024	31.933	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	108	PHE	0	-0.031	-0.008	32.734	0.000	0.000	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.017	-0.017	29.961	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	110	ALA	0	-0.017	-0.008	28.409	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	111	SER	0	0.009	-0.035	28.074	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.803	0.875	29.303	0.044	0.044	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.093	-0.035	24.506	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.796	0.891	20.444	0.053	0.053	0.000	0.000	0.000	0.000
94	A	115	GLU	-1	-0.709	-0.795	25.491	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.033	-0.009	27.812	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.047	-0.037	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.007	0.012	31.155	0.001	0.001	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.032	0.012	32.950	0.003	0.003	0.000	0.000	0.000	0.000
99	A	120	THR	0	-0.044	-0.021	35.621	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.058	0.021	39.038	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.906	-0.959	40.856	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.944	0.960	39.379	0.014	0.014	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.021	0.012	36.669	0.001	0.001	0.000	0.000	0.000	0.000
104	A	125	CYS	0	-0.063	-0.016	40.916	0.000	0.000	0.000	0.000	0.000	0.000
105	A	126	ILE	0	0.047	0.038	44.471	0.001	0.001	0.000	0.000	0.000	0.000
106	A	127	TYR	0	0.016	-0.002	40.167	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.138	-0.067	43.409	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.878	-0.938	45.550	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	130	ASN	0	-0.138	-0.080	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.018	0.009	47.654	0.000	0.000	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.025	-0.012	42.657	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.911	0.935	47.155	0.021	0.021	0.000	0.000	0.000	0.000
113	A	134	PRO	0	0.037	0.009	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	135	GLU	-1	-0.808	-0.908	44.211	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	136	GLU	-1	-0.891	-0.948	45.564	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.003	0.004	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.002	-0.007	40.261	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	139	GLN	0	-0.053	-0.020	41.201	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	140	MET	0	-0.007	-0.015	39.746	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.812	-0.878	35.483	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	142	LEU	0	0.018	0.010	36.223	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	143	LEU	0	-0.001	0.002	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	144	LEU	0	0.004	0.000	32.993	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	145	VAL	0	0.031	0.008	32.017	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	146	ASN	0	-0.029	-0.014	32.699	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.810	0.908	34.398	0.053	0.053	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.041	-0.009	29.452	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.904	0.941	29.399	0.090	0.090	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.016	-0.020	29.353	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	151	ASN	0	-0.042	0.007	23.591	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	152	LEU	0	0.071	0.025	25.791	0.002	0.002	0.000	0.000	0.000	0.000
132	A	153	ALA	0	-0.003	0.037	21.064	0.009	0.009	0.000	0.000	0.000	0.000
133	A	154	ALA	0	-0.021	-0.021	20.529	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.019	0.000	14.884	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	156	THR	0	-0.003	-0.027	18.949	0.015	0.015	0.000	0.000	0.000	0.000
136	A	157	PRO	0	-0.011	-0.023	18.611	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	158	HIS	0	0.107	0.043	18.142	0.005	0.005	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.803	-0.868	15.313	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.051	-0.032	13.354	0.007	0.007	0.000	0.000	0.000	0.000
140	A	161	ILE	0	-0.009	-0.003	13.475	0.040	0.040	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.751	-0.852	13.595	0.138	0.138	0.000	0.000	0.000	0.000
142	A	163	HIS	0	0.015	0.020	6.450	0.048	0.048	0.000	0.000	0.000	0.000
143	A	164	PHE	0	-0.006	-0.026	9.589	0.098	0.098	0.000	0.000	0.000	0.000
144	A	165	LEU	0	0.063	0.030	11.293	0.042	0.042	0.000	0.000	0.000	0.000
145	A	166	SER	0	-0.109	-0.056	8.097	0.083	0.083	0.000	0.000	0.000	0.000
146	A	167	LYS	1	0.789	0.897	5.033	-0.254	-0.254	0.000	0.000	0.000	0.000
147	A	168	MET	0	0.002	0.023	8.177	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	169	PRO	0	-0.038	-0.005	11.675	0.010	0.010	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.801	-0.938	13.360	0.129	0.129	0.000	0.000	0.000	0.000
150	A	171	ALA	0	-0.002	0.010	15.701	0.015	0.015	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.774	-0.901	16.031	0.130	0.130	0.000	0.000	0.000	0.000
152	A	173	GLU	-1	-0.871	-0.937	18.297	0.104	0.104	0.000	0.000	0.000	0.000
153	A	174	ASN	0	-0.021	-0.030	19.780	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	175	LYS	1	0.818	0.902	12.007	-0.270	-0.270	0.000	0.000	0.000	0.000
155	A	176	GLN	0	0.030	0.028	18.431	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.017	-0.002	21.268	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.006	0.003	18.116	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.796	0.880	15.846	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.953	0.978	20.647	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	181	HIS	0	-0.025	-0.031	24.297	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	182	ALA	0	0.014	0.008	20.851	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	183	GLN	0	-0.013	-0.027	21.205	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	184	THR	0	0.007	0.019	24.269	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	185	PHE	0	0.034	0.004	24.712	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	186	VAL	0	0.010	0.011	22.333	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.027	0.017	25.528	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	188	LEU	0	0.010	-0.003	28.877	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	189	CYS	0	-0.032	-0.023	27.009	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	190	ALA	0	0.005	0.024	28.195	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.083	-0.034	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.818	-0.935	31.816	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	193	VAL	0	-0.038	-0.032	32.070	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.818	0.883	25.706	0.019	0.019	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.050	-0.018	25.380	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.047	-0.019	27.504	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	197	SER	0	-0.057	-0.030	28.709	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	198	ASN	0	-0.036	-0.012	24.221	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	PRO	0	0.036	0.039	20.521	0.004	0.004	0.000	0.000	0.000	0.000
179	A	200	PRO	0	0.069	0.003	19.226	0.010	0.010	0.000	0.000	0.000	0.000
180	A	201	SER	0	-0.002	-0.030	16.280	0.026	0.026	0.000	0.000	0.000	0.000
181	A	202	MET	0	-0.020	-0.022	17.742	0.020	0.020	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.024	0.019	20.350	0.016	0.016	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.000	0.022	17.309	0.013	0.013	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.009	-0.009	16.591	0.019	0.019	0.000	0.000	0.000	0.000
185	A	206	GLY	0	0.058	0.016	18.191	0.013	0.013	0.000	0.000	0.000	0.000
186	A	207	SER	0	-0.034	-0.019	21.368	0.006	0.006	0.000	0.000	0.000	0.000
187	A	208	VAL	0	-0.015	-0.018	16.249	0.008	0.008	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.046	-0.029	18.814	0.010	0.010	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.046	0.027	20.805	0.004	0.004	0.000	0.000	0.000	0.000
190	A	211	ALA	0	-0.040	-0.015	21.774	0.002	0.002	0.000	0.000	0.000	0.000
191	A	212	VAL	0	0.007	-0.020	18.246	0.002	0.002	0.000	0.000	0.000	0.000
192	A	213	GLN	0	-0.050	-0.017	21.727	0.006	0.006	0.000	0.000	0.000	0.000
193	A	214	GLY	0	0.022	0.009	24.188	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.062	-0.029	22.990	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	ASN	0	-0.027	-0.020	23.723	0.006	0.006	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.022	-0.005	25.646	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	218	ARG	1	0.938	0.976	28.777	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	219	SER	0	-0.011	0.005	27.300	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	PRO	0	0.032	0.019	26.849	0.006	0.006	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.074	-0.043	25.226	0.006	0.006	0.000	0.000	0.000	0.000
201	A	222	ASN	0	0.005	0.018	23.753	0.010	0.010	0.000	0.000	0.000	0.000
202	A	223	PHE	0	0.065	0.050	20.930	0.009	0.009	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.023	-0.014	18.883	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	225	SER	0	0.058	0.032	15.466	0.017	0.017	0.000	0.000	0.000	0.000
205	A	226	TYR	0	-0.016	-0.022	17.461	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.045	-0.011	19.464	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	228	ARG	1	0.876	0.915	18.562	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	229	LEU	0	0.084	0.053	15.357	0.003	0.003	0.000	0.000	0.000	0.000
209	A	230	THR	0	0.064	0.049	16.878	0.002	0.002	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.984	1.007	17.720	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	232	PHE	0	0.005	0.021	9.587	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	233	LEU	0	0.057	0.023	12.704	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	234	SER	0	0.007	-0.022	14.263	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	235	ARG	1	0.926	0.965	12.267	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.070	-0.033	9.222	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	237	ILE	0	0.031	-0.003	11.381	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.785	0.917	9.588	0.227	0.227	0.000	0.000	0.000	0.000
218	A	239	CYS	0	0.011	0.023	15.475	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.757	-0.886	19.046	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	241	PRO	0	-0.061	-0.039	20.156	0.004	0.004	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.781	-0.882	21.604	0.006	0.006	0.000	0.000	0.000	0.000
222	A	243	CYS	0	0.003	0.013	23.369	0.000	0.000	0.000	0.000	0.000	0.000
223	A	244	LEU	0	-0.014	0.000	18.312	0.003	0.003	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.757	0.869	22.454	0.000	0.000	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.041	0.016	25.136	0.002	0.002	0.000	0.000	0.000	0.000
226	A	247	CYM	-1	-0.926	-0.896	24.043	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	248	GLN	0	-0.010	-0.041	23.933	0.005	0.005	0.000	0.000	0.000	0.000
228	A	249	GLU	-1	-0.903	-0.946	25.703	0.006	0.006	0.000	0.000	0.000	0.000
229	A	250	GLN	0	-0.012	-0.023	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.031	-0.008	24.830	0.000	0.000	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.851	-0.932	27.646	0.025	0.025	0.000	0.000	0.000	0.000
232	A	253	ALA	0	-0.001	0.010	30.577	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.015	-0.011	30.580	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	LEU	0	-0.005	-0.005	30.662	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	GLU	-1	-0.827	-0.912	33.277	0.010	0.010	0.000	0.000	0.000	0.000
236	A	257	SER	0	-0.081	-0.020	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	258	SER	0	-0.079	-0.057	35.396	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.044	-0.020	37.864	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	ARG	1	0.889	0.932	40.420	0.004	0.004	0.000	0.000	0.000	0.000
240	A	261	GLN	0	0.015	-0.018	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	262	ALA	0	-0.003	0.006	39.895	0.000	0.000	0.000	0.000	0.000	0.000
242	A	263	GLN	0	-0.012	0.002	41.861	0.001	0.001	0.000	0.000	0.000	0.000
243	A	264	GLN	0	-0.012	0.006	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	ASN	0	-0.023	-0.017	43.788	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	266	MET	0	-0.045	0.009	47.879	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	ASP	-1	-0.937	-0.965	51.356	-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)