FMO DATABASE

FMODB ID: 4J64N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3384589.219475
FMO2-HF: Nuclear repulsion	3285087.068119
FMO2-HF: Total energy	-99502.151356
FMO2-MP2: Total energy	-99790.050631

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.
-13.574	-7.699	1.965	-3.507	-4.332	-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 : 0.030 / q_NPA : 0.017

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	0.001	0.002	3.184	-0.914	1.214	0.030	-0.989	-1.168	0.003
4	A	30	ASP	-1	-0.857	-0.938	2.518	-7.001	-4.398	1.923	-1.917	-2.609	-0.023
5	A	31	ASP	-1	-0.903	-0.955	3.465	-6.700	-5.556	0.012	-0.601	-0.555	-0.003
6	A	32	GLN	0	-0.053	-0.036	5.834	1.147	1.147	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.002	-0.001	6.958	0.565	0.565	0.000	0.000	0.000	0.000
8	A	34	ALA	0	0.025	0.015	7.873	0.419	0.419	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.799	-0.861	9.613	-0.555	-0.555	0.000	0.000	0.000	0.000
10	A	36	LEU	0	-0.004	-0.004	11.963	0.228	0.228	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.776	-0.849	12.208	-0.903	-0.903	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.762	0.842	13.803	0.885	0.885	0.000	0.000	0.000	0.000
13	A	39	ARG	1	0.622	0.750	15.589	0.720	0.720	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.775	-0.859	17.637	-0.491	-0.491	0.000	0.000	0.000	0.000
15	A	41	ASN	0	-0.037	-0.007	18.728	0.044	0.044	0.000	0.000	0.000	0.000
16	A	42	VAL	0	-0.008	0.004	16.103	0.060	0.060	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.016	0.003	15.204	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.002	-0.022	12.245	0.088	0.088	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.017	0.016	12.085	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.027	-0.022	8.949	0.028	0.028	0.000	0.000	0.000	0.000
21	A	47	TYR	0	0.000	-0.013	11.345	0.023	0.023	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.029	0.023	11.516	0.026	0.026	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.003	-0.016	11.722	0.035	0.035	0.000	0.000	0.000	0.000
24	A	50	ASN	0	0.016	0.015	13.966	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.020	-0.026	15.926	0.042	0.042	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.009	0.004	18.984	0.010	0.010	0.000	0.000	0.000	0.000
27	A	53	SER	0	-0.017	-0.011	15.364	0.017	0.017	0.000	0.000	0.000	0.000
28	A	54	GLY	0	-0.002	0.012	15.990	0.047	0.047	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.874	0.949	5.861	-0.600	-0.600	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.962	0.985	7.511	-0.471	-0.471	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.031	-0.026	6.101	0.240	0.240	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.059	-0.048	6.926	0.197	0.197	0.000	0.000	0.000	0.000
33	A	59	HIS	0	0.079	0.046	6.431	-0.505	-0.505	0.000	0.000	0.000	0.000
34	A	61	ARG	1	0.806	0.861	8.523	1.028	1.028	0.000	0.000	0.000	0.000
35	A	62	PRO	0	-0.006	0.006	9.914	0.069	0.069	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.890	-0.963	12.713	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.882	-0.929	13.140	-0.530	-0.530	0.000	0.000	0.000	0.000
38	A	65	MET	0	-0.047	-0.008	16.653	0.012	0.012	0.000	0.000	0.000	0.000
39	A	66	PHE	0	0.004	-0.004	15.726	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.028	0.009	21.030	0.027	0.027	0.000	0.000	0.000	0.000
41	A	68	MET	0	-0.006	0.006	23.700	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	69	CYS	0	0.009	0.033	24.727	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	70	SER	0	0.009	-0.026	27.809	0.007	0.007	0.000	0.000	0.000	0.000
44	A	71	THR	0	0.003	0.020	23.556	0.013	0.013	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.043	0.012	26.838	0.012	0.012	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.727	0.872	29.029	0.127	0.127	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.042	0.026	28.724	0.008	0.008	0.000	0.000	0.000	0.000
48	A	75	TYR	0	-0.035	-0.050	24.300	0.009	0.009	0.000	0.000	0.000	0.000
49	A	76	VAL	0	-0.018	0.006	30.468	0.009	0.009	0.000	0.000	0.000	0.000
50	A	77	ALA	0	0.027	0.011	33.284	0.007	0.007	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.027	0.017	31.492	0.006	0.006	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.863	0.927	33.570	0.033	0.033	0.000	0.000	0.000	0.000
53	A	80	VAL	0	0.018	-0.007	35.787	0.005	0.005	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.022	-0.006	34.951	0.004	0.004	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.007	-0.003	34.040	0.002	0.002	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.077	-0.017	38.265	0.002	0.002	0.000	0.000	0.000	0.000
57	A	84	ALA	0	-0.016	-0.001	41.201	0.002	0.002	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.831	-0.899	38.023	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	86	HIS	0	-0.097	-0.056	39.281	0.006	0.006	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.018	0.005	44.125	0.001	0.001	0.000	0.000	0.000	0.000
61	A	88	GLU	-1	-0.869	-0.918	42.641	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.062	-0.038	41.936	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	90	SER	0	0.035	-0.007	46.077	0.002	0.002	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.008	-0.006	40.414	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.883	-0.928	44.530	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	93	ASN	0	0.011	0.009	47.004	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	ARG	1	0.849	0.927	47.470	0.036	0.036	0.000	0.000	0.000	0.000
68	A	95	VAL	0	0.012	0.005	45.967	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.017	-0.001	48.886	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	97	VAL	0	-0.023	-0.015	46.401	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.872	-0.946	48.738	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.018	-0.001	48.858	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.910	-0.952	49.346	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	101	ALA	0	-0.094	-0.043	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.044	-0.015	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	103	VAL	0	-0.003	0.010	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.025	0.016	39.454	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.004	0.003	35.007	0.000	0.000	0.000	0.000	0.000	0.000
79	A	106	SER	0	0.017	0.022	37.831	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.017	0.025	38.311	0.005	0.005	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.073	-0.049	40.315	0.002	0.002	0.000	0.000	0.000	0.000
82	A	109	THR	0	0.021	-0.023	42.243	0.004	0.004	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.826	-0.923	42.564	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	111	ALA	0	-0.080	-0.034	45.905	0.003	0.003	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.751	0.851	47.451	0.053	0.053	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.050	0.026	48.895	0.002	0.002	0.000	0.000	0.000	0.000
87	A	114	GLY	0	-0.018	-0.001	50.242	0.001	0.001	0.000	0.000	0.000	0.000
88	A	115	ALA	0	-0.034	-0.012	51.959	0.003	0.003	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.898	-0.952	50.420	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	117	MET	0	-0.086	-0.037	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	118	THR	0	0.001	-0.002	45.811	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.058	0.022	42.650	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.043	0.035	41.214	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.745	-0.847	40.819	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.005	0.002	41.135	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	123	CYS	0	-0.026	-0.007	37.138	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	124	GLN	0	-0.023	-0.019	36.421	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	125	ALA	0	-0.007	0.002	36.963	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	126	ALA	0	-0.020	-0.008	35.338	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.011	-0.010	31.168	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	128	GLN	0	-0.003	-0.012	32.222	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	129	ARG	1	0.911	0.935	33.838	0.087	0.087	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.016	0.024	31.933	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.751	-0.849	33.808	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	132	ASN	0	0.051	0.004	35.082	0.000	0.000	0.000	0.000	0.000	0.000
106	A	133	THR	0	0.020	-0.001	37.459	0.004	0.004	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.004	-0.010	39.064	0.005	0.005	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.002	0.008	35.549	0.004	0.004	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.028	0.005	37.532	0.002	0.002	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.006	-0.003	39.852	0.005	0.005	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.022	0.020	37.814	0.005	0.005	0.000	0.000	0.000	0.000
112	A	139	LEU	0	0.000	0.010	35.012	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.900	0.935	39.015	0.053	0.053	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.064	-0.022	41.866	0.004	0.004	0.000	0.000	0.000	0.000
115	A	142	ILE	0	-0.007	-0.012	36.017	0.003	0.003	0.000	0.000	0.000	0.000
116	A	143	GLY	0	0.004	0.008	40.010	0.003	0.003	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.028	-0.016	38.974	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	PRO	0	0.032	0.004	34.480	0.002	0.002	0.000	0.000	0.000	0.000
119	A	146	ALA	0	0.033	0.018	34.048	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	147	ALA	0	0.032	0.026	35.035	0.003	0.003	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.013	0.012	30.367	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.030	-0.011	30.146	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.009	-0.009	30.830	0.004	0.004	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.015	0.013	29.373	0.005	0.005	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.026	0.019	27.024	0.005	0.005	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.795	0.887	27.329	0.055	0.055	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.092	-0.054	29.376	0.009	0.009	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.019	-0.007	26.681	0.006	0.006	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.004	0.007	25.341	0.003	0.003	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.718	-0.793	23.310	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.861	-0.935	22.865	0.015	0.015	0.000	0.000	0.000	0.000
132	A	159	ARG	1	0.787	0.882	20.295	0.032	0.032	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.031	-0.031	23.726	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.793	0.878	25.534	0.106	0.106	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.003	0.005	28.623	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.811	-0.878	31.092	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	164	ARG	1	0.765	0.859	31.294	0.124	0.124	0.000	0.000	0.000	0.000
138	A	165	TRP	0	0.019	0.005	35.289	0.002	0.002	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.751	-0.863	33.096	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.057	0.027	35.470	0.007	0.007	0.000	0.000	0.000	0.000
141	A	168	GLU	-1	-0.876	-0.954	34.445	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.066	-0.018	30.691	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	170	ASN	0	-0.028	-0.054	29.569	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	171	SER	0	0.004	0.011	29.591	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.013	-0.002	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.015	0.023	26.699	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	174	PRO	0	-0.011	-0.009	24.794	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	175	GLY	0	0.004	0.011	24.886	0.012	0.012	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.817	-0.877	25.944	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	177	PRO	0	0.011	-0.008	26.476	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.790	0.882	27.548	0.111	0.111	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.711	-0.850	28.748	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.050	-0.026	23.761	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	181	SER	0	0.021	-0.028	22.332	0.018	0.018	0.000	0.000	0.000	0.000
155	A	182	THR	0	-0.022	0.012	17.311	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	183	PRO	0	0.034	0.027	14.343	0.032	0.032	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.027	0.007	14.424	0.024	0.024	0.000	0.000	0.000	0.000
158	A	185	ALA	0	-0.052	-0.019	16.194	0.034	0.034	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.053	0.018	19.817	0.016	0.016	0.000	0.000	0.000	0.000
160	A	187	ALA	0	-0.006	0.006	17.090	0.015	0.015	0.000	0.000	0.000	0.000
161	A	188	VAL	0	-0.012	0.001	19.098	0.020	0.020	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.049	0.026	21.138	0.012	0.012	0.000	0.000	0.000	0.000
163	A	190	TYR	0	-0.004	-0.036	21.935	0.003	0.003	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.833	0.930	21.043	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.049	-0.030	23.096	0.010	0.010	0.000	0.000	0.000	0.000
166	A	193	ILE	0	-0.007	0.005	26.383	0.005	0.005	0.000	0.000	0.000	0.000
167	A	194	LEU	0	0.035	0.024	24.393	0.002	0.002	0.000	0.000	0.000	0.000
168	A	195	ALA	0	-0.071	-0.044	23.758	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.009	-0.011	25.723	0.014	0.014	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.841	-0.907	27.572	0.015	0.015	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.011	0.029	30.025	0.003	0.003	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.007	0.007	31.838	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.047	-0.045	33.817	0.005	0.005	0.000	0.000	0.000	0.000
174	A	201	PRO	0	-0.010	-0.026	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	202	PRO	0	-0.002	-0.008	34.615	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	203	GLN	0	0.061	0.036	36.547	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.865	0.932	28.947	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	205	GLY	0	0.003	0.007	31.901	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	206	LEU	0	0.014	0.012	33.713	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	207	LEU	0	0.004	0.004	29.837	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.763	-0.876	28.189	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-0.827	-0.912	30.619	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	210	TRP	0	-0.042	-0.037	33.439	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	211	MET	0	-0.025	-0.007	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.800	0.890	29.226	0.051	0.051	0.000	0.000	0.000	0.000
186	A	213	ALA	0	-0.033	-0.004	30.434	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	214	ASN	0	-0.045	-0.015	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.068	-0.041	31.812	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.036	-0.024	30.023	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.020	-0.022	24.916	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.030	-0.024	22.660	0.003	0.003	0.000	0.000	0.000	0.000
192	A	221	MET	0	-0.010	-0.001	19.897	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	222	ARG	1	0.849	0.914	21.256	0.134	0.134	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.030	-0.006	23.739	0.012	0.012	0.000	0.000	0.000	0.000
195	A	224	GLY	0	-0.029	-0.006	19.840	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.047	-0.023	19.231	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	226	PRO	0	-0.016	-0.004	20.141	0.008	0.008	0.000	0.000	0.000	0.000
198	A	227	GLU	-1	-0.878	-0.944	23.215	-0.104	-0.104	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.039	-0.023	26.188	0.005	0.005	0.000	0.000	0.000	0.000
200	A	229	TRP	0	-0.002	-0.003	18.769	0.005	0.005	0.000	0.000	0.000	0.000
201	A	230	THR	0	-0.035	-0.015	25.236	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.044	-0.055	22.980	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.025	0.019	24.980	0.012	0.012	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.766	-0.829	23.856	-0.167	-0.167	0.000	0.000	0.000	0.000
205	A	234	LYS	1	0.824	0.915	24.934	0.152	0.152	0.000	0.000	0.000	0.000
206	A	235	THR	0	0.036	0.029	24.345	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.036	-0.016	24.997	0.023	0.023	0.000	0.000	0.000	0.000
208	A	237	SER	0	-0.035	-0.024	25.236	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	238	GLY	0	0.031	0.005	27.138	0.019	0.019	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.833	-0.901	27.773	-0.179	-0.179	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.081	-0.037	25.617	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	242	GLY	0	0.107	0.067	24.516	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.049	-0.035	22.997	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	244	THR	0	-0.081	-0.061	22.079	0.040	0.040	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.020	-0.006	20.576	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.732	-0.897	20.327	-0.207	-0.207	0.000	0.000	0.000	0.000
217	A	247	ALA	0	0.012	0.024	19.777	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	248	GLY	0	0.031	-0.002	20.851	0.019	0.019	0.000	0.000	0.000	0.000
219	A	249	ILE	0	-0.058	-0.010	20.699	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.040	0.021	19.497	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	251	PHE	0	-0.027	-0.025	21.378	0.018	0.018	0.000	0.000	0.000	0.000
222	A	252	GLY	0	0.066	0.023	23.198	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	254	PRO	0	-0.016	-0.006	23.997	0.010	0.010	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.883	-0.923	24.190	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	256	GLY	0	-0.030	-0.010	25.834	0.013	0.013	0.000	0.000	0.000	0.000
226	A	257	GLN	0	-0.069	-0.040	20.185	0.010	0.010	0.000	0.000	0.000	0.000
227	A	258	ARG	1	0.811	0.893	21.085	0.017	0.017	0.000	0.000	0.000	0.000
228	A	259	LEU	0	0.001	-0.002	15.369	0.020	0.020	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.008	0.008	17.317	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	261	LEU	0	-0.018	-0.019	15.153	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	262	VAL	0	0.004	0.008	15.973	0.024	0.024	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.024	-0.002	14.684	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	264	MET	0	-0.034	-0.007	16.155	0.064	0.064	0.000	0.000	0.000	0.000
234	A	265	THR	0	0.007	-0.006	16.337	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.894	0.951	18.550	0.338	0.338	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.029	0.008	19.692	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	268	GLN	0	-0.064	-0.050	16.549	0.056	0.056	0.000	0.000	0.000	0.000
238	A	269	ALA	0	-0.035	-0.008	21.381	0.030	0.030	0.000	0.000	0.000	0.000
239	A	270	HIS	0	0.017	-0.003	24.743	0.017	0.017	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.832	-0.893	27.843	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	272	PRO	0	0.007	-0.011	28.936	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.861	0.902	30.494	0.172	0.172	0.000	0.000	0.000	0.000
243	A	274	ALA	0	-0.037	-0.003	26.254	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.855	-0.927	26.581	-0.225	-0.225	0.000	0.000	0.000	0.000
245	A	276	ASN	0	-0.073	-0.038	25.368	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.018	0.021	19.598	0.003	0.003	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.841	0.901	21.422	0.186	0.186	0.000	0.000	0.000	0.000
248	A	279	PRO	0	0.000	-0.012	22.368	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	280	LEU	0	0.052	0.039	15.847	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	281	ILE	0	0.011	0.011	17.437	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.043	0.039	18.167	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	283	GLU	-1	-0.815	-0.882	15.939	-0.610	-0.610	0.000	0.000	0.000	0.000
253	A	284	LEU	0	-0.003	-0.012	13.047	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	285	THR	0	-0.021	-0.025	13.592	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	286	ALA	0	0.005	0.000	15.258	0.021	0.021	0.000	0.000	0.000	0.000
256	A	287	LEU	0	-0.064	-0.019	9.901	0.023	0.023	0.000	0.000	0.000	0.000
257	A	288	VAL	0	0.009	-0.004	9.718	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.025	0.033	11.218	0.094	0.094	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.009	0.001	11.995	0.078	0.078	0.000	0.000	0.000	0.000
260	A	291	SER	0	-0.077	-0.044	7.537	0.030	0.030	0.000	0.000	0.000	0.000
261	A	292	LEU	0	-0.037	-0.025	9.390	0.149	0.149	0.000	0.000	0.000	0.000
262	A	293	LEU	0	-0.019	0.010	12.073	0.053	0.053	0.000	0.000	0.000	0.000

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