FMO DATABASE

FMODB ID: 2JYRR

Calculation Name: 4MYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MYB

Chain ID: A

ChEMBL ID:

UniProt ID:

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	OptH
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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2821835.988958
FMO2-HF: Nuclear repulsion	2732091.743111
FMO2-HF: Total energy	-89744.245847
FMO2-MP2: Total energy	-90007.994911

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-28.348	-18.837	10.053	-9.041	-10.525	-0.045

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.102 / q_NPA : -0.042

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	4	LYS	1	0.854	0.926	2.729	-7.731	-4.909	0.044	-1.340	-1.527	0.004
4	A	5	TYR	0	0.022	0.013	6.067	0.478	0.478	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.009	-0.003	8.863	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.023	0.027	12.316	0.047	0.047	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.014	-0.016	14.827	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.049	-0.018	18.353	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.047	0.045	20.943	0.028	0.028	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.039	-0.043	24.576	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.047	0.011	26.925	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.025	0.052	26.528	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.033	-0.012	30.601	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.020	-0.042	32.213	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.801	0.919	32.754	0.123	0.123	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.105	0.077	32.019	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.045	-0.051	32.165	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.024	0.010	33.651	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.882	-0.929	35.336	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.012	0.005	34.273	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.028	-0.006	29.981	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.964	0.966	31.008	0.099	0.099	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.026	-0.010	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.046	0.004	27.300	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.007	0.005	31.281	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.943	0.972	32.127	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.000	0.011	30.538	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.046	0.021	33.232	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.003	-0.006	32.595	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.011	0.010	34.134	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.956	0.992	28.201	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.003	0.007	28.542	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.065	-0.004	27.541	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.051	0.027	23.377	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.802	-0.925	23.920	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.062	-0.056	24.306	0.023	0.023	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.071	-0.027	20.390	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.013	-0.005	19.191	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.025	0.023	19.652	0.018	0.018	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.832	0.917	19.037	0.018	0.018	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.011	-0.005	13.878	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.012	0.002	15.470	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.914	-0.954	17.131	0.208	0.208	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.038	-0.033	13.490	0.115	0.115	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.006	-0.006	12.171	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.034	0.011	7.857	0.215	0.215	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.021	-0.026	8.404	0.038	0.038	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.799	-0.888	6.469	0.873	0.873	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.897	0.949	9.686	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.023	-0.013	11.522	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.022	0.006	10.796	0.035	0.035	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.001	0.001	15.770	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.003	-0.001	19.388	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.014	-0.020	21.226	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.021	0.027	25.052	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.050	0.018	27.556	0.013	0.013	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.065	-0.046	29.358	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.858	-0.923	29.698	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.080	-0.031	24.304	0.020	0.020	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.009	0.005	28.713	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	TRP	0	0.032	-0.004	23.343	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.004	0.000	28.089	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.046	-0.057	29.778	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.016	0.056	27.129	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.006	-0.017	29.297	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.097	-0.042	26.414	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.031	0.014	22.647	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.031	-0.003	23.737	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.041	0.023	18.426	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.806	-0.894	17.555	0.147	0.147	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.782	0.887	13.335	-0.311	-0.311	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.064	-0.023	15.289	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.039	0.034	15.067	0.017	0.017	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.001	0.009	17.804	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.020	-0.002	18.841	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.013	-0.003	20.868	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.044	0.017	22.657	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.002	-0.022	23.976	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.955	-0.967	25.728	-0.182	-0.182	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.023	-0.009	25.942	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.919	0.948	19.393	0.299	0.299	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.036	0.026	20.755	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.044	0.014	20.599	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.039	0.022	20.708	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.034	-0.018	15.745	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.050	-0.064	16.479	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.031	-0.029	17.273	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.020	-0.006	15.466	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.022	-0.005	11.724	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.002	-0.012	13.330	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.037	-0.018	15.161	0.043	0.043	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.090	-0.027	8.917	0.024	0.024	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.902	-0.952	11.617	-0.410	-0.410	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.960	-0.986	9.450	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.798	0.939	7.454	0.661	0.661	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.926	0.960	1.893	0.365	0.881	2.206	-1.569	-1.154	0.000
97	A	98	ASN	0	0.003	-0.032	5.720	-0.639	-0.639	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.909	-0.952	3.071	-6.550	-4.708	0.207	-0.990	-1.059	-0.010
99	A	100	ASP	-1	-0.727	-0.865	1.900	-19.730	-16.128	6.619	-5.797	-4.425	-0.041
100	A	101	TRP	0	-0.058	-0.021	2.606	-0.846	-0.948	0.888	0.974	-1.760	0.002
101	A	102	VAL	0	0.022	0.016	5.003	0.626	0.633	-0.001	-0.001	-0.005	0.000
102	A	103	PHE	0	0.013	0.007	7.598	0.084	0.084	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.042	0.031	11.335	0.091	0.091	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.069	0.018	14.738	0.016	0.016	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.855	-0.941	17.423	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.044	0.008	21.234	0.023	0.023	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.028	-0.014	22.892	0.021	0.021	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.849	0.920	21.482	0.167	0.167	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.050	0.034	22.326	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	CYS	0	0.000	-0.007	23.979	0.022	0.022	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.014	0.018	18.388	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.018	0.008	21.214	0.018	0.018	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.081	0.025	15.684	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.875	-0.941	17.012	0.123	0.123	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.019	-0.006	17.740	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.002	0.006	12.992	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.006	-0.002	13.033	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.864	-0.923	13.120	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.032	-0.011	12.148	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.016	-0.008	4.513	-0.056	0.013	-0.001	-0.009	-0.058	0.000
121	A	122	GLU	-1	-0.877	-0.949	9.328	0.356	0.356	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.017	-0.021	11.310	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.020	-0.010	8.980	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.874	0.956	6.324	-1.048	-1.048	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.055	-0.018	8.549	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.047	-0.019	11.510	0.020	0.020	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.018	0.001	12.259	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.076	-0.100	13.456	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.030	-0.003	7.488	-0.655	-0.655	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.040	-0.002	9.453	-0.257	-0.257	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.027	0.015	11.907	0.119	0.119	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.029	-0.001	13.938	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.013	0.017	16.449	0.045	0.045	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.016	0.003	18.543	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.017	-0.012	22.127	0.023	0.023	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.990	1.002	25.676	0.098	0.098	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.046	-0.033	28.217	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.006	0.001	30.930	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.905	-0.945	33.610	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.051	-0.037	35.278	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.052	0.034	32.429	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.896	0.945	35.800	0.085	0.085	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.003	-0.003	34.600	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.020	0.020	38.576	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.012	0.010	40.745	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.944	0.962	43.292	0.081	0.081	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.025	0.004	44.165	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.057	0.044	45.320	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.013	-0.011	42.489	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.012	-0.008	42.209	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.950	0.970	39.443	0.115	0.115	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.028	-0.006	39.468	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.006	0.016	33.150	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.029	-0.007	37.130	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.965	0.993	35.394	0.068	0.068	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.835	-0.952	33.687	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.042	0.006	28.818	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.008	-0.007	29.048	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	160	TRP	0	0.030	0.005	23.820	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.029	-0.009	26.475	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.063	0.036	21.300	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.060	-0.036	21.235	0.021	0.021	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.013	-0.003	17.861	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.016	-0.043	14.014	0.048	0.048	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.084	-0.036	14.729	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.023	0.025	7.589	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.069	0.037	9.464	0.118	0.118	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.829	0.913	2.853	4.588	5.343	0.091	-0.309	-0.537	0.000
169	A	170	LEU	0	0.039	0.018	6.193	0.701	0.701	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.039	0.017	7.812	0.492	0.492	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.116	-0.061	9.873	0.311	0.311	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.024	0.020	10.986	0.211	0.211	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.819	-0.930	11.626	-0.861	-0.861	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.932	0.979	12.404	1.221	1.221	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.018	0.022	15.613	0.098	0.098	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.002	-0.015	16.560	0.093	0.093	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.810	-0.852	17.713	-0.517	-0.517	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.034	-0.019	19.771	0.061	0.061	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.021	-0.018	20.867	0.052	0.052	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.016	-0.004	22.367	0.045	0.045	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.073	-0.036	23.763	0.039	0.039	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.039	-0.011	25.150	0.044	0.044	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.060	-0.028	27.508	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.008	-0.009	25.023	0.016	0.016	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.032	0.010	24.449	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.001	0.004	26.317	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.883	0.948	26.678	0.272	0.272	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.016	-0.001	21.634	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.082	-0.033	23.708	0.025	0.025	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.840	-0.914	19.922	-0.345	-0.345	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.863	-0.950	13.278	-0.831	-0.831	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.020	0.007	17.237	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.007	0.003	18.155	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.009	-0.004	18.235	0.018	0.018	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.007	-0.009	13.548	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.896	-0.945	17.678	-0.348	-0.348	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.121	-0.046	20.749	0.028	0.028	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.028	-0.005	16.073	0.010	0.010	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.016	-0.001	20.239	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.072	-0.040	14.048	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.036	0.010	17.708	0.018	0.018	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.004	0.058	15.339	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.010	0.020	14.057	0.069	0.069	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.016	-0.014	16.920	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.017	0.014	15.570	0.020	0.020	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.961	-0.975	18.767	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	208	CYS	0	-0.006	0.025	20.504	0.011	0.011	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.005	0.008	22.154	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.974	0.962	25.515	0.073	0.073	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.977	0.986	26.986	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.019	-0.011	20.960	0.011	0.011	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.030	0.021	25.014	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.912	0.960	24.815	0.172	0.172	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.021	-0.002	27.000	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.074	-0.027	29.805	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.017	0.008	32.096	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.987	0.971	34.991	0.046	0.046	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.828	-0.905	37.289	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.913	-0.961	31.804	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.059	-0.024	32.740	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.899	-0.956	34.291	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.072	-0.028	30.220	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.002	-0.009	30.636	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.001	-0.013	31.912	0.010	0.010	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.038	-0.021	34.533	0.009	0.009	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.096	-0.031	28.032	0.008	0.008	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.034	-0.002	30.205	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)