FMO DATABASE

FMODB ID: 6YL7Z

Calculation Name: 2CW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CW5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLF5

Base Structure: X-ray

Registration Date: 2023-09-20

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2633103.949689
FMO2-HF: Nuclear repulsion	2547841.096126
FMO2-HF: Total energy	-85262.853563
FMO2-MP2: Total energy	-85518.652253

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:1:MET)

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

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.
-10.51	-3.294	8.967	-4.738	-11.446	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	3	PRO	0	-0.021	-0.002	3.873	0.174	2.235	0.003	-0.855	-1.209	0.001
4	A	4	VAL	0	0.033	0.010	5.909	-0.337	-0.337	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.017	0.007	8.786	0.023	0.023	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.008	-0.007	12.422	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.009	0.005	14.776	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.022	-0.003	18.527	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.760	-0.878	21.443	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.005	-0.001	21.714	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.053	0.039	24.327	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.047	-0.057	20.336	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.962	-0.974	22.744	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.862	-0.904	23.948	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.038	0.003	22.396	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.011	-0.010	19.022	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.015	18.225	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.013	0.002	17.002	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.010	0.004	16.331	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	0.001	13.722	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.851	0.900	12.365	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.000	0.007	11.552	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.015	0.002	11.501	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.032	-0.023	8.454	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.018	-0.005	6.888	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.845	-0.867	8.601	-0.563	-0.563	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.752	0.841	4.343	0.683	0.799	-0.001	-0.013	-0.102	0.000
28	A	28	ALA	0	-0.067	0.003	5.887	0.124	0.124	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.018	-0.034	2.327	-0.370	0.215	0.683	-0.289	-0.980	0.001
30	A	30	GLY	0	0.064	0.015	2.624	-3.228	-2.093	0.777	-0.674	-1.239	-0.007
31	A	31	PRO	0	-0.016	-0.004	3.020	0.872	2.422	2.726	-1.258	-3.018	-0.002
32	A	32	ALA	0	-0.002	0.008	3.789	-0.525	-2.083	0.047	1.816	-0.305	-0.001
33	A	33	VAL	0	0.002	-0.007	6.842	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.021	-0.007	9.646	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.767	-0.857	12.713	0.167	0.167	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.035	-0.015	15.747	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.022	-0.007	17.917	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.793	0.871	17.023	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.021	0.019	22.281	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.010	0.014	23.120	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.027	0.000	26.726	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.036	0.010	29.199	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.079	-0.061	28.725	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.830	-0.896	29.714	0.044	0.044	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.000	-0.018	26.378	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.783	0.886	27.444	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.792	0.888	26.284	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.011	-0.005	24.011	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.016	23.753	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.003	-0.012	24.302	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.005	0.010	22.752	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.062	-0.030	18.376	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.034	-0.018	20.478	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.836	-0.920	22.610	0.105	0.105	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	-0.003	17.886	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.004	15.919	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.012	-0.005	16.947	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.046	-0.018	17.286	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.046	-0.002	12.713	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.000	-0.003	9.015	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.787	-0.883	11.055	0.285	0.285	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.006	-0.012	8.032	0.117	0.117	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.067	-0.025	7.468	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.025	0.013	7.051	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.017	-0.020	9.630	0.092	0.092	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	0.009	12.775	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.002	-0.009	14.446	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.032	-0.030	18.051	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.031	0.032	20.698	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.778	-0.874	24.124	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.065	0.032	26.023	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.034	0.011	28.733	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.007	0.006	28.597	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.016	-0.002	29.529	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.051	-0.035	30.581	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.011	-0.008	30.185	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.849	0.885	24.800	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.828	0.902	23.850	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.007	0.021	20.448	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	-0.011	19.044	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.033	0.019	13.601	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.011	-0.009	15.058	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	-0.002	10.650	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.050	0.015	13.275	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.752	0.873	12.798	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.029	-0.022	11.388	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.004	0.005	9.463	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.030	-0.031	11.544	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.021	0.017	12.214	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.052	0.011	15.208	0.026	0.026	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.041	-0.014	18.717	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.778	-0.859	22.394	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.011	-0.029	23.928	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.055	0.036	25.285	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.005	0.028	21.328	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.029	0.005	17.481	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.010	-0.021	21.896	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.022	0.002	24.772	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.030	0.021	19.187	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.005	-0.019	17.905	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.041	-0.003	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.044	-0.011	21.129	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.794	-0.881	15.971	0.155	0.155	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.015	0.013	19.133	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.031	-0.009	17.717	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.869	0.935	15.770	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.716	0.814	14.388	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.010	0.008	16.935	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.034	0.017	14.851	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.029	-0.010	18.183	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.027	15.406	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.900	-0.961	19.175	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.055	-0.018	20.514	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.009	0.007	19.928	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.033	0.013	24.526	0.004	0.004	0.000	0.000	0.000	0.000
116	A	135	ARG	1	0.901	0.916	21.314	0.003	0.003	0.000	0.000	0.000	0.000
117	A	136	ASP	-1	-0.937	-0.957	19.339	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.069	0.030	18.103	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	138	PHE	0	-0.034	-0.016	16.406	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	139	ALA	0	0.024	0.014	13.281	0.003	0.003	0.000	0.000	0.000	0.000
121	A	140	PRO	0	0.041	0.012	11.838	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.050	0.035	11.581	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	142	ALA	0	0.000	-0.004	10.370	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	143	ALA	0	0.009	0.002	7.445	0.069	0.069	0.000	0.000	0.000	0.000
125	A	144	HIS	0	-0.025	-0.025	6.827	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.018	-0.005	7.117	-0.226	-0.226	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.029	-0.002	4.557	-0.771	-0.510	0.002	-0.075	-0.188	0.000
128	A	147	LEU	0	-0.043	-0.036	2.333	-3.891	-1.695	4.684	-3.024	-3.856	-0.029
129	A	148	GLY	0	-0.042	-0.009	3.405	-2.249	-1.467	0.045	-0.344	-0.482	-0.002
130	A	149	LEU	0	-0.038	-0.006	4.024	0.524	0.612	0.001	-0.022	-0.067	0.000
131	A	150	PRO	0	0.023	0.002	7.660	0.108	0.108	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.032	0.040	10.037	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	152	GLU	-1	-0.775	-0.901	12.000	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	153	GLY	0	-0.068	-0.025	13.650	0.014	0.014	0.000	0.000	0.000	0.000
135	A	154	LEU	0	-0.064	-0.026	11.858	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.063	0.031	15.454	0.016	0.016	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.030	0.004	18.578	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.792	-0.858	18.689	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.076	-0.045	20.262	0.005	0.005	0.000	0.000	0.000	0.000
140	A	159	PRO	0	0.021	0.001	21.805	0.005	0.005	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.069	0.038	20.135	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.862	-0.938	22.849	0.037	0.037	0.000	0.000	0.000	0.000
143	A	162	THR	0	-0.090	-0.041	25.105	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.062	-0.010	20.389	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.030	0.016	24.849	0.005	0.005	0.000	0.000	0.000	0.000
146	A	165	ARG	1	0.830	0.898	25.323	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	166	LEU	0	-0.010	-0.005	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	167	PRO	0	-0.025	0.002	30.334	0.002	0.002	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.012	-0.021	29.714	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.017	0.000	31.482	0.001	0.001	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.030	0.005	28.173	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	THR	0	0.029	0.005	32.382	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.778	-0.857	34.857	0.065	0.065	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.023	0.021	37.509	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	174	PRO	0	-0.063	-0.047	40.416	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	175	GLU	-1	-0.863	-0.941	42.414	0.032	0.032	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.027	0.002	38.988	0.002	0.002	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.852	-0.912	36.699	0.036	0.036	0.000	0.000	0.000	0.000
159	A	178	VAL	0	-0.010	0.000	37.152	0.004	0.004	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.015	0.006	29.756	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	180	THR	0	0.031	0.001	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	PHE	0	0.025	0.023	32.936	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	ASP	-1	-0.781	-0.897	30.495	0.068	0.068	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.883	0.938	29.472	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	184	PHE	0	-0.020	-0.013	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.029	0.026	35.395	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	186	ASN	0	-0.037	-0.021	34.261	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.007	-0.013	35.285	0.001	0.001	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.018	0.008	30.814	0.001	0.001	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.025	-0.025	34.117	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.028	0.012	33.251	0.004	0.004	0.000	0.000	0.000	0.000
172	A	191	LEU	0	0.001	0.013	34.478	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.050	0.027	30.702	0.003	0.003	0.000	0.000	0.000	0.000
174	A	193	ARG	1	0.761	0.846	32.928	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.063	0.020	37.475	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	195	PRO	0	-0.030	-0.006	39.199	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	VAL	0	0.055	0.015	40.744	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.058	-0.015	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	GLY	0	-0.006	0.006	45.536	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	PHE	0	-0.024	-0.042	46.729	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	VAL	0	0.027	0.016	42.155	0.000	0.000	0.000	0.000	0.000	0.000
182	A	201	GLU	-1	-0.928	-0.959	45.416	0.028	0.028	0.000	0.000	0.000	0.000
183	A	202	VAL	0	0.047	0.012	42.979	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.030	0.014	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	GLY	0	-0.027	-0.004	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.923	0.970	49.153	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.927	0.969	48.767	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.010	0.012	43.919	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	PRO	0	-0.023	-0.001	46.276	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.027	0.024	41.161	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ARG	1	0.853	0.917	42.028	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.968	0.977	39.238	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	212	THR	0	0.004	0.000	37.677	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.040	0.022	35.335	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	214	GLY	0	0.042	0.017	40.287	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.911	-0.958	42.259	0.048	0.048	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.027	-0.018	44.401	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.026	0.010	46.423	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.831	-0.913	46.328	0.035	0.035	0.000	0.000	0.000	0.000
200	A	219	GLY	0	0.009	0.000	45.993	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	ALA	0	-0.048	-0.017	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.001	-0.015	44.817	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.055	-0.020	41.331	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.032	0.017	40.320	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	TYR	0	-0.057	-0.046	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.008	-0.005	33.060	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.035	0.019	32.035	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.013	-0.014	27.190	0.000	0.000	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.001	0.003	26.377	0.008	0.008	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.013	-0.001	27.455	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.012	0.002	29.676	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.039	-0.010	32.444	0.000	0.000	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.824	-0.895	31.530	0.072	0.072	0.000	0.000	0.000	0.000
214	A	233	VAL	0	-0.023	-0.023	36.272	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.029	0.014	38.172	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	VAL	0	0.020	0.017	40.120	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	236	ASN	0	-0.017	-0.001	41.815	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.852	0.915	41.223	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.028	0.015	41.863	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.049	0.035	40.243	0.003	0.003	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.016	0.008	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.860	0.922	35.914	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.964	-0.977	40.976	0.029	0.029	0.000	0.000	0.000	0.000
224	A	243	ALA	0	0.001	0.001	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.074	-0.047	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.001	0.020	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.081	-0.040	41.047	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.951	0.961	40.731	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.787	-0.897	35.187	0.038	0.038	0.000	0.000	0.000	0.000
230	A	249	GLY	0	-0.021	-0.003	37.973	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	250	MET	0	-0.104	-0.036	39.321	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	251	PRO	0	0.039	0.012	41.440	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	VAL	0	-0.028	-0.013	40.466	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ARG	1	0.942	0.983	42.947	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	254	LEU	0	-0.026	-0.007	40.691	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.039	-0.029	44.862	-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:1:MET)