FMO DATABASE

FMODB ID: KG863

Calculation Name: 2CC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q59517

Base Structure: X-ray

Registration Date: 2023-09-23

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3385074.501328
FMO2-HF: Nuclear repulsion	3285573.018138
FMO2-HF: Total energy	-99501.48319
FMO2-MP2: Total energy	-99789.31115

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-10.787	-6.547	5.07	-3.784	-5.526	-0.023

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.008

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	29	ILE	0	0.010	-0.005	2.624	-1.484	1.028	0.212	-1.199	-1.525	0.003
4	A	30	ASP	-1	-0.880	-0.958	2.224	-5.106	-3.641	4.849	-2.546	-3.768	-0.026
5	A	31	ASP	-1	-0.918	-0.952	3.956	-4.140	-3.877	0.009	-0.039	-0.233	0.000
6	A	32	GLN	0	-0.059	-0.041	6.569	0.834	0.834	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.014	0.009	6.493	0.481	0.481	0.000	0.000	0.000	0.000
8	A	34	ALA	0	0.031	0.028	8.290	0.327	0.327	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.786	-0.861	10.008	-0.549	-0.549	0.000	0.000	0.000	0.000
10	A	36	LEU	0	-0.008	-0.008	11.941	0.186	0.186	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.758	-0.834	12.187	-0.753	-0.753	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.755	0.839	14.198	0.804	0.804	0.000	0.000	0.000	0.000
13	A	39	ARG	1	0.621	0.751	16.130	0.616	0.616	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.786	-0.866	17.646	-0.413	-0.413	0.000	0.000	0.000	0.000
15	A	41	ASN	0	-0.051	-0.008	18.671	0.041	0.041	0.000	0.000	0.000	0.000
16	A	42	VAL	0	-0.002	0.006	15.845	0.052	0.052	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.034	-0.004	14.922	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.000	-0.025	11.653	0.078	0.078	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.032	0.014	12.009	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.047	-0.032	8.395	0.035	0.035	0.000	0.000	0.000	0.000
21	A	47	TYR	0	0.003	-0.013	10.981	0.064	0.064	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.013	0.011	10.487	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.019	-0.011	11.137	0.079	0.079	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.003	-0.008	13.580	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.039	-0.041	15.402	0.040	0.040	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.013	0.004	18.665	0.010	0.010	0.000	0.000	0.000	0.000
27	A	53	SER	0	-0.003	-0.008	14.886	0.018	0.018	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.012	0.015	15.883	0.042	0.042	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.890	0.955	6.081	-1.134	-1.134	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.972	0.999	7.246	-0.937	-0.937	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.040	-0.031	5.305	0.351	0.351	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.044	-0.022	6.373	0.031	0.031	0.000	0.000	0.000	0.000
33	A	59	HIS	0	0.087	0.046	6.279	-0.367	-0.367	0.000	0.000	0.000	0.000
34	A	61	ARG	1	0.821	0.878	8.277	0.812	0.812	0.000	0.000	0.000	0.000
35	A	62	PRO	0	-0.010	-0.007	9.524	0.040	0.040	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.879	-0.955	12.491	0.101	0.101	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.906	-0.940	12.961	-0.409	-0.409	0.000	0.000	0.000	0.000
38	A	65	MET	0	-0.042	-0.002	16.243	0.013	0.013	0.000	0.000	0.000	0.000
39	A	66	PHE	0	-0.001	-0.005	15.147	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.033	0.014	20.665	0.024	0.024	0.000	0.000	0.000	0.000
41	A	68	MET	0	-0.008	0.000	23.258	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	69	CYS	0	0.029	0.049	24.504	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	70	SER	0	0.038	0.001	27.463	0.010	0.010	0.000	0.000	0.000	0.000
44	A	71	THR	0	0.018	0.030	22.721	0.011	0.011	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.054	0.033	26.029	0.013	0.013	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.772	0.891	28.426	0.084	0.084	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.054	0.039	28.110	0.005	0.005	0.000	0.000	0.000	0.000
48	A	75	TYR	0	-0.046	-0.056	24.043	0.008	0.008	0.000	0.000	0.000	0.000
49	A	76	VAL	0	-0.008	0.011	29.931	0.006	0.006	0.000	0.000	0.000	0.000
50	A	77	ALA	0	0.013	0.000	32.552	0.005	0.005	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.014	0.008	30.692	0.004	0.004	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.925	0.972	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	80	VAL	0	0.012	0.002	35.165	0.003	0.003	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.003	-0.010	34.296	0.002	0.002	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.011	-0.005	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.064	-0.011	37.463	0.001	0.001	0.000	0.000	0.000	0.000
57	A	84	ALA	0	-0.011	-0.009	40.575	0.001	0.001	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.842	-0.884	37.505	0.023	0.023	0.000	0.000	0.000	0.000
59	A	86	HIS	0	-0.081	-0.051	38.944	0.004	0.004	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.016	0.002	43.872	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	GLU	-1	-0.955	-0.968	42.788	0.006	0.006	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.063	-0.041	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	90	SER	0	0.041	-0.006	45.283	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.007	-0.015	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.881	-0.912	43.990	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	93	ASN	0	0.015	0.006	46.621	0.000	0.000	0.000	0.000	0.000	0.000
67	A	94	ARG	1	0.879	0.953	47.094	0.016	0.016	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.003	0.001	45.275	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	PHE	0	0.006	0.003	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	97	VAL	0	-0.037	-0.026	45.932	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.848	-0.921	48.276	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.011	-0.008	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.913	-0.952	48.628	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	101	ALA	0	-0.111	-0.049	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.046	-0.013	44.100	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	103	VAL	0	-0.013	0.006	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.045	0.016	38.648	0.000	0.000	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.019	-0.013	34.345	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	SER	0	0.021	0.035	37.439	0.000	0.000	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.024	0.016	37.724	0.003	0.003	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.052	-0.040	39.375	0.003	0.003	0.000	0.000	0.000	0.000
82	A	109	THR	0	0.011	-0.040	41.378	0.003	0.003	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.861	-0.938	42.442	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	111	ALA	0	-0.069	-0.025	45.366	0.002	0.002	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.791	0.885	46.929	0.030	0.030	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.045	0.026	48.299	0.002	0.002	0.000	0.000	0.000	0.000
87	A	114	GLY	0	-0.026	-0.010	49.555	0.001	0.001	0.000	0.000	0.000	0.000
88	A	115	ALA	0	-0.034	-0.019	51.203	0.002	0.002	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.919	-0.965	49.801	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	117	MET	0	-0.077	-0.029	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	118	THR	0	-0.033	-0.030	45.228	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.063	0.019	42.135	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.024	0.018	40.506	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.746	-0.856	40.014	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.002	0.012	40.374	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	123	CYS	0	-0.046	-0.013	36.448	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	124	GLN	0	-0.014	-0.019	35.678	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.003	0.011	35.999	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	126	ALA	0	-0.017	-0.009	34.481	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.020	-0.020	30.371	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	128	GLN	0	0.020	0.009	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	129	ARG	1	0.945	0.961	32.975	0.059	0.059	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.000	0.012	31.167	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.774	-0.852	33.056	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	132	ASN	0	0.015	-0.018	34.538	0.002	0.002	0.000	0.000	0.000	0.000
106	A	133	THR	0	0.026	-0.001	36.949	0.003	0.003	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.009	-0.001	38.084	0.004	0.004	0.000	0.000	0.000	0.000
108	A	135	ALA	0	-0.004	0.005	35.004	0.004	0.004	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.020	0.005	36.953	0.003	0.003	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.024	0.016	39.475	0.004	0.004	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.006	-0.006	36.926	0.004	0.004	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.003	0.007	34.837	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.912	0.953	38.740	0.028	0.028	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.053	-0.006	41.684	0.003	0.003	0.000	0.000	0.000	0.000
115	A	142	ILE	0	-0.021	-0.011	35.716	0.003	0.003	0.000	0.000	0.000	0.000
116	A	143	GLY	0	0.019	0.012	39.823	0.003	0.003	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.049	-0.026	38.767	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	PRO	0	0.019	-0.006	34.338	0.003	0.003	0.000	0.000	0.000	0.000
119	A	146	ALA	0	0.019	0.003	33.943	0.001	0.001	0.000	0.000	0.000	0.000
120	A	147	ALA	0	0.034	0.024	34.888	0.005	0.005	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.017	0.018	30.197	0.004	0.004	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.022	-0.011	29.887	0.001	0.001	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.002	0.005	30.606	0.006	0.006	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.032	0.020	29.056	0.007	0.007	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.020	0.020	26.732	0.006	0.006	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.810	0.891	26.921	0.004	0.004	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.098	-0.053	28.977	0.010	0.010	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.024	-0.015	26.273	0.007	0.007	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.009	0.008	24.860	0.007	0.007	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.724	-0.793	23.143	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.888	-0.949	22.889	0.077	0.077	0.000	0.000	0.000	0.000
132	A	159	ARG	1	0.803	0.882	19.648	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.027	-0.022	23.290	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.790	0.879	25.263	0.059	0.059	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.014	0.018	28.419	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.836	-0.901	30.817	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	164	ARG	1	0.793	0.861	31.071	0.085	0.085	0.000	0.000	0.000	0.000
138	A	165	TRP	0	-0.001	-0.005	34.795	0.003	0.003	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.781	-0.884	33.113	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.055	0.019	35.407	0.005	0.005	0.000	0.000	0.000	0.000
141	A	168	GLU	-1	-0.891	-0.965	34.545	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.081	-0.033	30.367	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	170	ASN	0	-0.063	-0.052	29.532	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	171	SER	0	0.043	0.040	29.738	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.015	0.004	25.677	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.009	0.019	26.476	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.021	0.008	24.158	0.003	0.003	0.000	0.000	0.000	0.000
148	A	175	GLY	0	-0.018	-0.004	24.097	0.010	0.010	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.815	-0.881	25.417	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	177	PRO	0	0.003	-0.011	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.796	0.885	26.904	0.080	0.080	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.717	-0.836	28.111	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.026	-0.023	23.199	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	181	SER	0	0.036	-0.017	21.993	0.018	0.018	0.000	0.000	0.000	0.000
155	A	182	THR	0	-0.008	0.009	16.887	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	183	PRO	0	0.020	0.023	13.906	0.027	0.027	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.006	0.003	14.451	0.024	0.024	0.000	0.000	0.000	0.000
158	A	185	ALA	0	-0.062	-0.027	16.075	0.024	0.024	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.070	0.018	19.544	0.012	0.012	0.000	0.000	0.000	0.000
160	A	187	ALA	0	-0.019	0.004	16.592	0.006	0.006	0.000	0.000	0.000	0.000
161	A	188	VAL	0	0.000	0.009	18.653	0.013	0.013	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.054	0.033	20.818	0.005	0.005	0.000	0.000	0.000	0.000
163	A	190	TYR	0	-0.012	-0.056	21.384	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.929	0.974	20.387	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.048	-0.032	22.463	0.005	0.005	0.000	0.000	0.000	0.000
166	A	193	ILE	0	-0.020	-0.016	25.667	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	LEU	0	0.016	0.011	23.944	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	195	ALA	0	-0.081	-0.049	23.674	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	GLY	0	-0.036	-0.015	25.804	0.015	0.015	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.917	-0.957	27.163	0.071	0.071	0.000	0.000	0.000	0.000
171	A	198	ALA	0	-0.027	0.008	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.016	0.008	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.034	-0.040	33.315	0.006	0.006	0.000	0.000	0.000	0.000
174	A	201	PRO	0	0.021	-0.023	33.386	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	202	PRO	0	-0.006	-0.010	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	GLN	0	0.054	0.031	36.320	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.900	0.955	28.676	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	205	GLY	0	-0.017	-0.007	31.641	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	206	LEU	0	0.017	0.017	33.405	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	207	LEU	0	0.003	0.007	29.430	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.789	-0.906	27.795	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-0.837	-0.909	30.280	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	210	TRP	0	-0.026	-0.031	33.121	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	211	MET	0	-0.033	-0.011	25.883	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.812	0.893	28.773	0.007	0.007	0.000	0.000	0.000	0.000
186	A	213	ALA	0	-0.043	-0.008	29.931	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	214	ASN	0	-0.026	-0.012	27.020	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.081	-0.050	31.013	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.060	-0.026	28.709	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.047	-0.039	23.986	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.016	-0.024	21.940	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	221	MET	0	-0.004	0.006	19.212	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	222	ARG	1	0.853	0.930	20.626	0.081	0.081	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.016	-0.008	22.964	0.005	0.005	0.000	0.000	0.000	0.000
195	A	224	GLY	0	-0.017	0.002	19.136	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.063	-0.027	18.870	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	226	PRO	0	-0.007	0.000	19.694	0.002	0.002	0.000	0.000	0.000	0.000
198	A	227	GLU	-1	-0.883	-0.955	22.830	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.042	-0.023	25.939	0.007	0.007	0.000	0.000	0.000	0.000
200	A	229	TRP	0	-0.013	-0.007	18.641	0.010	0.010	0.000	0.000	0.000	0.000
201	A	230	THR	0	-0.011	-0.002	24.772	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.034	-0.044	22.258	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.038	0.037	24.515	0.003	0.003	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.746	-0.830	22.961	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	234	LYS	1	0.791	0.895	24.135	0.093	0.093	0.000	0.000	0.000	0.000
206	A	235	THR	0	0.047	0.036	23.965	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.069	-0.045	24.398	0.019	0.019	0.000	0.000	0.000	0.000
208	A	237	SER	0	-0.010	-0.010	24.706	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	238	GLY	0	-0.001	-0.017	26.630	0.016	0.016	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.849	-0.914	27.715	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.083	-0.056	25.170	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	242	GLY	0	0.091	0.055	24.177	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.041	-0.030	22.584	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	244	THR	0	-0.051	-0.022	21.539	0.028	0.028	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.037	-0.049	20.337	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.716	-0.891	19.846	-0.138	-0.138	0.000	0.000	0.000	0.000
217	A	247	ALA	0	-0.014	0.019	19.210	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	248	GLY	0	0.031	0.006	19.884	0.010	0.010	0.000	0.000	0.000	0.000
219	A	249	ILE	0	-0.062	-0.020	19.859	0.003	0.003	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.039	0.016	19.147	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	251	PHE	0	-0.076	-0.041	21.112	0.021	0.021	0.000	0.000	0.000	0.000
222	A	252	GLY	0	0.055	0.005	22.824	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	254	PRO	0	-0.002	0.001	23.505	0.006	0.006	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.894	-0.934	24.489	0.008	0.008	0.000	0.000	0.000	0.000
225	A	256	GLY	0	-0.026	-0.011	25.319	0.013	0.013	0.000	0.000	0.000	0.000
226	A	257	GLN	0	-0.036	-0.014	20.011	0.009	0.009	0.000	0.000	0.000	0.000
227	A	258	ARG	1	0.886	0.952	20.452	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	259	LEU	0	-0.003	0.009	15.228	0.025	0.025	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.014	0.014	16.729	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	261	LEU	0	-0.008	-0.011	14.253	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	262	VAL	0	0.011	0.009	15.109	0.011	0.011	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.039	-0.016	14.177	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	264	MET	0	-0.013	0.021	15.980	0.042	0.042	0.000	0.000	0.000	0.000
234	A	265	THR	0	0.018	0.019	15.845	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.879	0.940	18.135	0.268	0.268	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.071	0.029	19.367	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	268	GLN	0	-0.076	-0.057	16.609	0.043	0.043	0.000	0.000	0.000	0.000
238	A	269	ALA	0	-0.034	-0.001	20.969	0.021	0.021	0.000	0.000	0.000	0.000
239	A	270	HIS	0	0.019	-0.010	24.701	0.016	0.016	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.806	-0.885	27.299	-0.153	-0.153	0.000	0.000	0.000	0.000
241	A	272	PRO	0	-0.018	-0.019	28.233	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.874	0.920	29.991	0.149	0.149	0.000	0.000	0.000	0.000
243	A	274	ALA	0	-0.027	0.001	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.906	-0.949	26.529	-0.179	-0.179	0.000	0.000	0.000	0.000
245	A	276	ASN	0	-0.064	-0.023	25.049	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.013	-0.013	19.555	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.887	0.931	20.957	0.139	0.139	0.000	0.000	0.000	0.000
248	A	279	PRO	0	-0.007	-0.007	21.841	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	280	LEU	0	0.039	0.028	15.626	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	281	ILE	0	0.035	0.022	16.966	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.031	0.039	17.240	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	283	GLU	-1	-0.788	-0.872	15.458	-0.502	-0.502	0.000	0.000	0.000	0.000
253	A	284	LEU	0	-0.008	-0.020	12.476	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	285	THR	0	-0.039	-0.039	13.062	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.004	0.001	14.725	0.021	0.021	0.000	0.000	0.000	0.000
256	A	287	LEU	0	-0.047	-0.012	9.419	0.005	0.005	0.000	0.000	0.000	0.000
257	A	288	VAL	0	0.006	-0.009	8.980	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.015	0.025	10.653	0.097	0.097	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.015	0.000	12.135	0.079	0.079	0.000	0.000	0.000	0.000
260	A	291	SER	0	-0.092	-0.040	7.637	0.023	0.023	0.000	0.000	0.000	0.000
261	A	292	LEU	0	-0.029	-0.023	9.647	0.171	0.171	0.000	0.000	0.000	0.000
262	A	293	LEU	0	-0.031	0.015	11.926	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)