FMO DATABASE

FMODB ID: R8Q78

Calculation Name: 1B73-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B73

Chain ID: A

ChEMBL ID:

UniProt ID: P56868

Base Structure: X-ray

Registration Date: 2023-09-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3182763.456716
FMO2-HF: Nuclear repulsion	3087163.581
FMO2-HF: Total energy	-95599.875716
FMO2-MP2: Total energy	-95883.675226

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.
-28.532	-22.403	34.745	-15.106	-25.769	-0.056

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 : 0.015 / q_NPA : 0.059

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	ILE	0	-0.015	-0.020	2.872	-1.498	1.831	0.217	-1.370	-2.176	0.006
4	A	4	GLY	0	0.056	0.027	4.843	0.226	0.293	-0.001	-0.010	-0.056	0.000
5	A	5	ILE	0	-0.067	-0.021	7.856	0.235	0.235	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.008	-0.008	10.395	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.817	-0.924	13.626	-0.348	-0.348	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.044	-0.015	17.066	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.048	0.021	20.491	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.042	0.017	19.928	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.022	19.925	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.042	0.018	16.172	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.036	-0.024	14.839	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.045	-0.024	16.491	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.049	0.016	11.208	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.037	-0.003	11.227	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.901	0.945	12.022	0.333	0.333	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.008	0.000	13.092	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	-0.011	6.778	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.845	0.923	7.657	2.283	2.283	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.040	-0.004	10.254	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.774	0.885	9.541	0.176	0.176	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.079	-0.061	5.332	0.180	0.180	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.931	0.940	7.313	0.139	0.139	0.000	0.000	0.000	0.000
25	A	25	LYN	0	0.012	0.013	6.389	0.165	0.165	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.012	0.047	2.186	-0.713	-1.358	3.928	-0.975	-2.308	0.000
27	A	27	ASP	-1	-0.746	-0.810	4.137	-3.236	-2.617	-0.001	-0.186	-0.432	0.000
28	A	28	ILE	0	-0.014	-0.006	5.232	-0.618	-0.618	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.005	-0.002	7.860	0.294	0.294	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.020	-0.015	10.512	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.008	-0.002	13.008	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.000	0.005	15.577	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.865	18.630	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.015	-0.042	21.153	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.018	0.025	24.181	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.719	0.820	21.914	0.306	0.306	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.013	0.017	24.308	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.012	0.043	25.728	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.025	-0.054	20.680	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.035	-0.013	25.865	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.043	-0.031	27.139	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.857	0.940	27.306	0.165	0.165	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.053	0.018	28.801	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.948	0.975	25.955	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.813	-0.922	25.459	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.062	-0.015	26.111	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.015	0.005	22.009	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.005	0.007	21.125	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.903	0.941	21.065	0.165	0.165	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.022	0.004	21.725	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.012	-0.011	17.393	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.008	16.712	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.758	-0.858	17.075	-0.264	-0.264	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.030	0.000	16.173	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.011	0.009	12.918	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.043	0.013	12.744	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.034	0.025	14.759	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	-0.002	10.135	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.867	0.956	10.277	0.154	0.154	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.827	-0.907	11.350	-0.412	-0.412	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.795	0.895	11.290	0.828	0.828	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.019	-0.018	8.863	-0.286	-0.286	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.081	-0.035	5.851	-0.433	-0.433	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.800	-0.897	2.266	-4.490	-2.135	4.207	-3.059	-3.503	-0.033
65	A	65	ILE	0	-0.005	-0.009	2.284	-0.148	0.024	2.775	-0.512	-2.434	0.001
66	A	66	ILE	0	-0.029	-0.010	4.520	-0.354	-0.341	-0.001	-0.004	-0.008	0.000
67	A	67	VAL	0	-0.007	-0.006	6.699	0.229	0.229	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.011	-0.014	9.324	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	0.001	13.051	0.071	0.071	0.000	0.000	0.000	0.000
70	A	70	CYS	0	0.021	0.038	14.907	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.080	0.019	18.187	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.031	-0.007	20.371	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.067	0.033	18.174	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.011	-0.005	16.467	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.047	-0.008	17.946	0.028	0.028	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.081	-0.064	20.995	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.017	18.452	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.050	0.037	13.657	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.858	-0.910	15.884	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.817	0.868	17.604	0.084	0.084	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.025	0.029	13.508	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.886	0.931	12.311	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.840	0.904	14.112	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.774	-0.856	16.384	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.040	0.001	11.005	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.012	0.004	12.459	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.013	0.004	7.012	0.117	0.117	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.020	-0.006	5.227	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.003	0.004	7.119	-0.254	-0.254	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.002	-0.005	5.170	0.127	0.127	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.032	0.017	10.344	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.001	-0.005	13.671	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.034	-0.011	15.617	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.775	-0.869	15.595	0.078	0.078	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.016	0.009	13.631	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.016	0.021	16.303	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.031	-0.001	19.354	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.883	0.947	17.218	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.773	-0.863	19.233	0.044	0.044	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.009	-0.001	21.094	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.030	-0.013	23.436	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.785	0.877	20.425	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.811	0.884	23.549	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.016	-0.007	26.392	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.920	29.161	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.012	32.604	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.870	0.949	28.777	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.867	0.944	32.144	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.018	0.009	26.944	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.044	0.013	30.166	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.051	-0.028	25.801	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.056	0.042	27.926	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.043	0.026	26.669	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.000	0.001	25.582	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.105	0.033	28.193	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.015	27.399	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.008	0.002	23.838	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.006	0.032	26.143	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.926	0.979	28.999	0.079	0.079	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.029	-0.026	25.569	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.092	0.051	27.593	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.049	-0.022	22.433	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.003	-0.019	20.917	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.001	-0.009	24.962	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.977	0.974	25.526	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.854	0.920	19.754	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.035	-0.012	24.348	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.854	-0.923	26.574	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.983	-0.980	23.777	0.069	0.069	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.005	-0.010	26.208	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.094	-0.046	26.945	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.023	-0.039	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.858	-0.891	31.205	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.007	-0.008	29.342	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.004	0.010	31.843	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.003	0.015	30.703	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.837	0.890	31.560	0.056	0.056	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.001	-0.001	31.385	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.024	-0.014	29.539	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.022	0.032	31.886	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.070	-0.059	32.074	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.014	-0.013	35.055	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.048	0.046	35.159	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.086	-0.039	35.608	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.017	-0.003	38.349	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.021	0.016	40.995	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.888	-0.938	40.261	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.793	-0.942	35.903	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.004	0.011	39.485	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.014	0.002	42.295	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.069	-0.047	39.898	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.928	-0.959	41.535	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.032	0.009	42.997	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.844	-0.929	44.922	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.054	0.049	44.137	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.008	0.006	39.739	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.770	0.851	38.808	0.084	0.084	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.908	0.938	42.834	0.061	0.061	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.017	0.022	38.652	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.007	-0.016	37.202	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.909	-0.945	39.224	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.036	-0.016	41.648	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.008	-0.001	35.725	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.086	-0.043	34.015	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	1.025	1.009	37.587	0.041	0.041	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.899	-0.947	37.713	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.011	-0.013	31.985	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.863	0.941	37.226	0.046	0.046	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.034	0.021	39.476	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.856	0.942	38.244	0.025	0.025	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.026	0.001	32.035	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.724	-0.850	32.285	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.061	-0.035	26.820	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.005	0.004	28.062	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.055	0.037	22.437	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.026	-0.015	24.666	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.043	-0.004	23.554	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.113	-0.086	23.309	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.016	0.012	25.642	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.057	0.031	27.955	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.014	0.018	30.994	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.082	0.030	34.270	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.068	-0.039	32.693	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.020	0.014	31.183	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	LYN	0	0.128	0.055	26.875	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.840	0.886	29.711	0.140	0.140	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.750	-0.838	33.696	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.031	0.006	30.220	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.745	0.876	29.968	0.079	0.079	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.913	0.961	34.186	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.014	0.015	37.827	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.052	-0.045	33.835	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.029	0.041	37.461	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.907	-0.962	33.493	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.050	0.048	32.200	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.806	-0.886	26.709	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.066	-0.042	25.300	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.014	-0.016	20.823	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.819	-0.900	19.092	-0.229	-0.229	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.001	-0.042	18.355	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.012	0.017	15.366	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.826	-0.897	14.236	-0.204	-0.204	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.033	-0.009	14.545	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.001	-0.010	10.712	0.043	0.043	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.048	0.047	9.797	0.036	0.036	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.023	0.027	9.246	0.058	0.058	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.089	-0.066	10.677	0.133	0.133	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.017	-0.014	5.604	0.026	0.026	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.010	0.008	5.997	0.340	0.340	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.016	-0.018	7.429	0.363	0.363	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.048	-0.022	4.398	0.006	0.168	-0.001	-0.017	-0.144	0.000
212	A	212	ILE	0	-0.010	0.000	2.162	-0.952	-0.229	5.922	-2.238	-4.407	-0.005
213	A	213	LYS	1	0.871	0.919	2.309	-8.132	-13.878	13.257	-2.903	-4.609	0.025
214	A	214	ASP	-1	-0.863	-0.957	2.674	-6.598	-5.284	1.811	-0.810	-2.315	-0.015
215	A	215	ASP	-1	-0.868	-0.939	2.694	1.561	2.502	0.141	-0.322	-0.761	0.001
216	A	216	GLY	0	0.061	0.037	2.411	-9.730	-7.120	2.488	-2.649	-2.449	-0.036
217	A	217	SER	0	-0.048	-0.043	3.832	1.473	1.688	0.003	-0.051	-0.167	0.000
218	A	218	SER	0	-0.059	-0.025	6.533	0.701	0.701	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.080	-0.049	7.808	0.433	0.433	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	-0.029	9.615	-0.265	-0.265	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.912	-0.921	11.747	-0.950	-0.950	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.003	-0.004	13.303	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.062	0.020	14.252	0.078	0.078	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.025	-0.005	17.844	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.013	0.000	20.662	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.763	-0.864	23.012	-0.252	-0.252	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.037	0.030	24.135	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.018	-0.061	26.808	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.055	0.009	28.714	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.007	0.023	29.746	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.008	0.018	22.681	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.041	-0.009	24.668	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.000	0.010	25.495	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.004	-0.004	25.052	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.017	-0.007	20.042	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.962	0.982	21.894	0.275	0.275	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.070	-0.022	24.334	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.034	-0.005	19.698	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.001	-0.007	16.802	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.005	0.029	19.978	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.862	0.907	21.649	0.401	0.401	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.845	-0.905	22.855	-0.378	-0.378	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.006	0.005	16.612	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.019	0.002	19.573	0.034	0.034	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.022	0.003	19.435	-0.070	-0.070	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.847	0.912	15.950	0.965	0.965	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.013	-0.011	21.249	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.067	-0.047	20.042	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.916	-0.950	20.979	-0.312	-0.312	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.002	0.015	21.815	0.036	0.036	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.022	-0.021	20.784	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.014	0.003	16.832	-0.023	-0.023	0.000	0.000	0.000	0.000

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