FMO DATABASE

FMODB ID: 6NM7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2822007.585388
FMO2-HF: Nuclear repulsion	2732262.240536
FMO2-HF: Total energy	-89745.344852
FMO2-MP2: Total energy	-90009.030926

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.
-15.319	-5.588	8.336	-7.804	-10.264	-0.027

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 : -0.027 / q_NPA : 0.000

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	0.832	0.913	3.239	4.096	7.263	0.015	-1.638	-1.544	0.004
4	A	5	TYR	0	0.015	0.005	5.963	-0.275	-0.275	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.012	-0.005	8.700	0.269	0.269	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.015	0.028	12.099	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.006	-0.010	14.673	0.057	0.057	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.055	-0.019	18.169	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.053	0.047	20.798	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.037	-0.041	24.440	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.049	0.012	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.019	0.047	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.020	-0.020	30.630	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.004	-0.038	32.234	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.794	0.924	32.668	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.105	0.079	31.536	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.049	-0.061	32.100	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.014	0.006	33.569	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.885	-0.932	35.332	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.018	0.012	34.324	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.034	-0.009	29.933	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.971	0.969	30.941	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.036	-0.020	26.367	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.067	0.017	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.006	0.000	31.095	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.949	0.978	31.928	0.066	0.066	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.016	0.003	30.602	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.033	0.005	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.002	-0.004	33.087	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.008	0.010	34.014	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.949	0.984	27.905	0.081	0.081	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.045	-0.040	28.505	0.013	0.013	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.074	-0.009	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.037	0.024	23.034	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.780	-0.892	23.675	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.016	-0.018	24.066	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.082	-0.041	20.355	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.002	-0.004	19.112	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.009	0.014	19.444	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.815	0.897	19.121	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.005	-0.006	14.058	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.007	0.007	15.285	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.914	-0.960	16.834	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.023	-0.024	13.289	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.012	-0.002	11.834	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.037	0.010	7.600	-0.245	-0.245	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.028	-0.025	8.173	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.801	-0.893	6.365	-2.976	-2.976	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.858	0.923	9.686	0.791	0.791	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.032	-0.015	11.382	0.082	0.082	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.039	0.009	10.823	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.003	0.001	15.706	0.057	0.057	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.009	0.001	19.295	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.020	-0.028	21.174	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.027	0.034	25.001	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.046	0.012	27.586	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.068	-0.048	29.410	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.851	-0.922	29.750	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.059	-0.024	24.532	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.000	0.004	28.668	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	TRP	0	0.031	-0.005	23.593	0.015	0.015	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.005	-0.002	28.041	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.039	-0.047	29.764	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.006	0.051	26.780	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.002	-0.022	29.234	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.075	-0.037	25.929	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.024	0.013	22.490	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.027	0.001	23.690	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.056	0.019	18.351	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.811	-0.892	17.776	-0.399	-0.399	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.797	0.903	13.056	0.517	0.517	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.060	-0.021	15.226	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.029	0.026	15.249	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.004	0.011	17.819	0.027	0.027	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.026	-0.008	18.691	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.026	0.012	20.913	0.020	0.020	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.039	0.020	22.692	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.002	-0.021	23.960	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.964	-0.972	25.725	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.002	-0.023	25.691	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.916	0.941	19.543	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.035	0.023	20.338	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.058	0.030	20.562	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.038	0.024	20.785	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.028	-0.015	15.626	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.043	-0.039	16.475	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.043	-0.040	17.355	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.021	0.000	15.581	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.010	-0.005	11.602	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.025	-0.021	13.489	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.062	-0.022	15.477	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.066	-0.019	9.105	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.893	-0.946	11.882	-0.526	-0.526	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.967	-0.993	9.578	-0.951	-0.951	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.756	0.899	7.775	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.828	0.888	2.489	1.583	2.379	0.528	-0.506	-0.818	0.000
97	A	98	ASN	0	0.028	-0.014	6.005	0.119	0.119	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.822	-0.901	2.390	-3.600	-1.341	1.760	-1.699	-2.321	-0.024
99	A	100	ASP	-1	-0.712	-0.831	1.894	-4.401	-2.144	5.418	-4.305	-3.371	-0.017
100	A	101	TRP	0	-0.017	-0.005	2.782	-1.389	-1.049	0.544	0.722	-1.605	0.008
101	A	102	VAL	0	0.020	0.015	5.248	-0.769	-0.763	-0.001	-0.001	-0.004	0.000
102	A	103	PHE	0	0.011	0.006	8.165	0.172	0.172	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.058	0.039	11.632	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.079	0.010	14.873	0.065	0.065	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.808	-0.895	17.616	0.062	0.062	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.056	0.014	21.389	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.025	-0.011	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.846	0.917	21.921	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.065	0.046	22.672	0.008	0.008	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.004	0.002	24.229	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.007	0.019	19.106	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.002	0.001	21.503	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.075	0.020	15.381	0.025	0.025	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.854	-0.928	17.147	0.132	0.132	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.019	-0.010	17.915	0.031	0.031	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.001	0.008	13.061	0.057	0.057	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.005	-0.003	13.108	0.108	0.108	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.839	-0.902	13.257	0.490	0.490	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.022	-0.007	12.922	0.077	0.077	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.003	0.000	4.110	-1.099	-0.993	-0.001	-0.039	-0.067	0.000
121	A	122	GLU	-1	-0.798	-0.889	9.662	1.166	1.166	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.020	-0.028	11.423	0.124	0.124	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.040	-0.029	10.050	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.821	0.904	6.326	-1.126	-1.126	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.066	-0.020	8.900	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.054	-0.024	11.943	-0.189	-0.189	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.021	-0.001	12.782	0.124	0.124	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.042	-0.043	14.160	0.037	0.037	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.017	0.007	8.000	0.659	0.659	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.042	0.002	10.444	0.115	0.115	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.030	0.013	12.884	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.022	-0.003	14.824	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.005	0.016	17.318	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.012	-0.004	19.276	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.012	-0.008	22.890	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.973	0.998	26.385	-0.175	-0.175	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.052	-0.033	28.940	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.001	-0.011	31.086	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.865	-0.919	34.214	0.092	0.092	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.048	-0.038	36.118	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.060	0.040	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.891	0.936	36.737	-0.074	-0.074	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.012	0.004	35.190	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.021	0.019	39.368	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.002	0.002	41.341	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.955	0.969	43.864	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.011	-0.003	44.701	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.066	0.048	45.911	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.013	-0.013	43.265	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.005	-0.005	42.953	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.952	0.974	40.022	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.033	-0.001	40.449	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.000	0.015	34.186	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.027	-0.005	38.087	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.971	0.997	36.227	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.842	-0.955	34.036	0.131	0.131	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.048	-0.004	29.652	0.010	0.010	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.011	-0.010	29.911	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	TRP	0	0.032	0.017	25.099	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.032	-0.007	27.355	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.058	0.038	22.251	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.064	-0.041	22.033	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.000	0.008	18.324	0.021	0.021	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.019	-0.043	14.537	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.083	-0.041	15.480	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.010	0.023	8.198	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.063	0.025	10.175	0.026	0.026	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.838	0.927	3.354	-6.274	-5.474	0.073	-0.338	-0.534	0.002
169	A	170	LEU	0	0.032	0.012	6.242	-0.311	-0.311	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.050	0.021	7.935	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.067	-0.034	10.017	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.022	0.021	11.113	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.805	-0.899	11.710	-0.096	-0.096	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.829	0.919	12.241	-0.291	-0.291	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.025	0.025	15.722	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.001	-0.016	16.639	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.817	-0.874	18.059	0.051	0.051	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.036	0.005	19.852	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.009	-0.009	21.032	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.019	-0.008	22.413	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.064	-0.050	23.614	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.065	-0.036	25.154	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.063	-0.030	27.564	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.013	-0.003	25.211	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.031	0.012	24.520	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.004	0.004	26.307	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.879	0.949	26.735	-0.153	-0.153	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.027	-0.005	21.833	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.068	-0.031	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.853	-0.917	20.805	0.218	0.218	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.838	-0.936	13.721	0.450	0.450	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.028	0.013	18.002	0.025	0.025	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.007	-0.008	18.925	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.009	-0.003	18.656	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.014	-0.005	14.163	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.913	-0.948	18.317	0.263	0.263	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.107	-0.047	21.571	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.021	-0.004	16.312	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.013	0.003	20.846	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.071	-0.040	14.890	0.027	0.027	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.019	0.002	18.668	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.010	0.013	16.150	0.050	0.050	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.000	0.016	14.697	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.013	-0.015	17.753	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.007	0.012	16.103	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.926	-0.963	19.370	0.165	0.165	0.000	0.000	0.000	0.000
207	A	208	CYS	0	-0.011	0.014	21.024	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.031	0.015	22.677	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.928	0.950	26.008	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.910	0.954	27.447	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.035	-0.023	21.589	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.038	0.017	25.584	0.012	0.012	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.860	0.932	24.862	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.008	-0.006	27.443	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.071	-0.030	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.032	-0.024	32.371	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.988	0.973	35.274	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.840	-0.919	37.686	0.023	0.023	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.852	-0.917	32.320	0.046	0.046	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.040	-0.015	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.869	-0.931	34.613	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.066	-0.035	30.840	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.005	-0.008	30.929	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.003	-0.004	32.348	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.032	-0.022	34.896	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.040	0.006	29.157	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.053	-0.012	30.546	-0.010	-0.010	0.000	0.000	0.000	0.000

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