FMO DATABASE

FMODB ID: N226Q

Calculation Name: 5BY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BY7

Chain ID: A

ChEMBL ID:

UniProt ID: F4F7F9

Base Structure: X-ray

Registration Date: 2023-09-27

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4844926.01431
FMO2-HF: Nuclear repulsion	4721527.326802
FMO2-HF: Total energy	-123398.687508
FMO2-MP2: Total energy	-123764.481589

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:-15:THR)

Summations of interaction energy for fragment #1(A:-15:THR)

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.
-33.26	-31.828	23.634	-11.412	-13.652	-0.073

Interaction energy analysis for fragmet #1(A:-15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.061

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	-13	SER	0	-0.003	-0.022	2.928	-0.224	1.794	0.772	-0.839	-1.952	-0.005
4	A	-12	VAL	0	-0.027	-0.013	4.358	0.324	0.365	0.000	-0.013	-0.027	0.000
5	A	-11	LEU	0	0.002	-0.016	8.050	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	-10	SER	0	-0.024	-0.020	10.189	0.050	0.050	0.000	0.000	0.000	0.000
7	A	-9	ALA	0	0.001	-0.012	13.231	0.043	0.043	0.000	0.000	0.000	0.000
8	A	-8	ALA	0	-0.035	0.005	15.700	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	-7	SER	0	-0.019	-0.039	19.478	0.037	0.037	0.000	0.000	0.000	0.000
10	A	-6	ALA	0	-0.029	-0.011	22.526	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	-5	LEU	0	0.001	-0.002	25.722	0.020	0.020	0.000	0.000	0.000	0.000
12	A	-4	PRO	0	0.019	0.025	28.721	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	-3	GLY	0	0.038	0.016	32.169	0.004	0.004	0.000	0.000	0.000	0.000
14	A	-2	PRO	0	-0.023	-0.011	34.062	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	-1	THR	0	0.031	0.028	32.809	0.004	0.004	0.000	0.000	0.000	0.000
16	A	0	VAL	0	-0.007	-0.006	35.230	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1	ASP	-1	-0.781	-0.867	37.062	0.010	0.010	0.000	0.000	0.000	0.000
18	A	2	ASN	0	0.037	0.000	38.179	0.003	0.003	0.000	0.000	0.000	0.000
19	A	3	ALA	0	0.042	0.037	40.720	0.002	0.002	0.000	0.000	0.000	0.000
20	A	4	THR	0	-0.081	-0.090	41.853	0.000	0.000	0.000	0.000	0.000	0.000
21	A	5	LEU	0	0.031	0.027	39.162	0.000	0.000	0.000	0.000	0.000	0.000
22	A	6	GLY	0	0.031	0.011	42.763	0.002	0.002	0.000	0.000	0.000	0.000
23	A	7	ARG	1	0.879	0.939	45.051	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	8	ARG	1	0.825	0.918	44.842	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	9	LEU	0	-0.018	-0.014	43.077	0.001	0.001	0.000	0.000	0.000	0.000
26	A	10	GLY	0	-0.054	-0.017	47.486	0.002	0.002	0.000	0.000	0.000	0.000
27	A	11	MET	0	-0.048	-0.007	46.408	0.001	0.001	0.000	0.000	0.000	0.000
28	A	12	ASP	-1	-0.803	-0.921	49.299	0.025	0.025	0.000	0.000	0.000	0.000
29	A	13	ARG	1	0.868	0.915	44.119	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	14	LEU	0	-0.014	-0.013	48.047	0.001	0.001	0.000	0.000	0.000	0.000
31	A	15	TRP	0	0.029	0.023	42.360	0.002	0.002	0.000	0.000	0.000	0.000
32	A	16	GLU	-1	-0.864	-0.932	43.828	0.020	0.020	0.000	0.000	0.000	0.000
33	A	17	GLN	0	-0.020	-0.009	43.113	0.000	0.000	0.000	0.000	0.000	0.000
34	A	18	TRP	0	0.024	0.016	41.998	0.002	0.002	0.000	0.000	0.000	0.000
35	A	19	VAL	0	0.066	0.028	38.909	0.005	0.005	0.000	0.000	0.000	0.000
36	A	20	ASP	-1	-0.911	-0.950	39.232	0.033	0.033	0.000	0.000	0.000	0.000
37	A	21	ALA	0	-0.050	-0.017	39.119	0.003	0.003	0.000	0.000	0.000	0.000
38	A	22	PHE	0	-0.022	-0.020	39.533	0.004	0.004	0.000	0.000	0.000	0.000
39	A	23	ILE	0	-0.031	-0.003	35.371	0.008	0.008	0.000	0.000	0.000	0.000
40	A	24	GLY	0	-0.014	-0.006	34.696	0.005	0.005	0.000	0.000	0.000	0.000
41	A	25	THR	0	-0.028	-0.017	32.460	0.000	0.000	0.000	0.000	0.000	0.000
42	A	26	ARG	1	0.947	0.984	31.128	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	27	THR	0	-0.074	-0.057	32.729	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	28	ARG	1	0.827	0.931	32.197	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	29	HIS	0	-0.001	0.005	30.659	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	30	LEU	0	0.002	-0.007	32.720	0.010	0.010	0.000	0.000	0.000	0.000
47	A	31	ALA	0	-0.018	-0.015	33.404	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	32	VAL	0	-0.007	0.004	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	33	ASP	-1	-0.803	-0.865	38.914	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	34	LEU	0	0.003	-0.002	41.076	0.003	0.003	0.000	0.000	0.000	0.000
51	A	35	ASP	-1	-0.899	-0.942	42.655	0.006	0.006	0.000	0.000	0.000	0.000
52	A	36	SER	0	-0.065	-0.072	45.127	0.002	0.002	0.000	0.000	0.000	0.000
53	A	37	GLY	0	-0.005	-0.002	43.337	0.002	0.002	0.000	0.000	0.000	0.000
54	A	38	GLU	-1	-0.934	-0.952	42.914	0.020	0.020	0.000	0.000	0.000	0.000
55	A	39	ILE	0	-0.015	-0.011	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	40	ARG	1	0.810	0.897	37.955	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	41	HIS	0	-0.026	-0.006	32.830	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	42	THR	0	0.001	-0.024	33.016	0.009	0.009	0.000	0.000	0.000	0.000
59	A	43	LEU	0	0.026	0.016	26.648	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	44	ALA	0	0.035	0.012	28.044	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	45	ASP	-1	-0.809	-0.879	28.354	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	46	LEU	0	-0.015	-0.012	27.461	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	47	ALA	0	0.002	0.004	24.235	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	48	HIS	0	0.023	0.015	23.800	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	49	GLN	0	-0.004	0.000	24.812	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	50	ALA	0	0.002	-0.011	21.721	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	51	GLY	0	0.042	0.003	19.966	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	52	SER	0	0.038	0.024	20.193	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	53	ARG	1	0.848	0.917	21.704	0.074	0.074	0.000	0.000	0.000	0.000
70	A	54	ALA	0	-0.006	0.005	16.500	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	55	LEU	0	-0.005	0.004	16.690	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	56	ASP	-1	-0.871	-0.927	17.969	-0.281	-0.281	0.000	0.000	0.000	0.000
73	A	57	ALA	0	-0.067	-0.035	17.532	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	58	ALA	0	-0.083	-0.038	13.558	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	59	GLY	0	-0.026	-0.002	14.856	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	60	VAL	0	-0.094	-0.043	13.756	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	61	THR	0	-0.030	-0.034	17.132	0.060	0.060	0.000	0.000	0.000	0.000
78	A	62	PRO	0	0.023	-0.003	19.274	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	63	GLU	-1	-0.888	-0.953	20.855	-0.188	-0.188	0.000	0.000	0.000	0.000
80	A	64	GLU	-1	-0.863	-0.908	16.375	-0.539	-0.539	0.000	0.000	0.000	0.000
81	A	65	VAL	0	-0.073	-0.029	16.085	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	66	ASP	-1	-0.779	-0.887	14.311	-0.328	-0.328	0.000	0.000	0.000	0.000
83	A	67	LEU	0	-0.052	-0.043	13.049	0.083	0.083	0.000	0.000	0.000	0.000
84	A	68	VAL	0	0.008	0.017	16.360	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	69	VAL	0	-0.020	-0.010	15.269	0.050	0.050	0.000	0.000	0.000	0.000
86	A	70	LEU	0	-0.028	-0.004	18.005	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	71	GLY	0	0.011	0.008	20.445	0.026	0.026	0.000	0.000	0.000	0.000
88	A	72	THR	0	-0.005	-0.028	21.271	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	73	ALA	0	0.013	0.012	24.906	0.019	0.019	0.000	0.000	0.000	0.000
90	A	74	THR	0	-0.060	-0.047	27.873	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	75	PRO	0	0.052	0.042	28.475	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	76	ASP	-1	-0.770	-0.876	30.021	0.048	0.048	0.000	0.000	0.000	0.000
93	A	77	ARG	1	0.907	0.964	32.393	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	78	LEU	0	0.044	0.022	32.100	0.006	0.006	0.000	0.000	0.000	0.000
95	A	79	MET	0	-0.018	0.009	31.671	0.007	0.007	0.000	0.000	0.000	0.000
96	A	80	PRO	0	-0.006	-0.022	31.144	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	81	THR	0	0.005	0.008	26.818	0.001	0.001	0.000	0.000	0.000	0.000
98	A	82	THR	0	0.066	-0.005	26.292	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	83	ALA	0	0.024	0.030	22.811	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	84	THR	0	-0.014	-0.017	24.530	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	85	VAL	0	-0.029	-0.009	26.725	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	86	VAL	0	0.010	-0.005	23.648	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	87	ALA	0	-0.020	0.002	23.503	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	88	ASP	-1	-0.902	-0.951	24.630	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	89	ARG	1	0.811	0.890	27.827	0.000	0.000	0.000	0.000	0.000	0.000
106	A	90	LEU	0	-0.069	-0.033	21.716	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	91	GLY	0	0.000	0.017	24.960	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	92	ILE	0	-0.079	-0.025	19.945	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	93	ASP	-1	-0.866	-0.952	23.497	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	94	GLY	0	-0.057	-0.018	23.459	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	95	VAL	0	-0.041	-0.006	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	96	PRO	0	-0.061	-0.024	17.710	0.020	0.020	0.000	0.000	0.000	0.000
113	A	97	ALA	0	0.061	0.021	19.713	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	98	TYR	0	-0.053	-0.024	17.793	0.010	0.010	0.000	0.000	0.000	0.000
115	A	99	GLN	0	0.056	0.007	20.744	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	100	LEU	0	-0.040	-0.007	17.538	0.012	0.012	0.000	0.000	0.000	0.000
117	A	101	GLN	0	-0.009	-0.013	22.123	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	102	SER	0	-0.041	-0.039	22.861	0.033	0.033	0.000	0.000	0.000	0.000
119	A	103	GLY	0	0.038	0.021	24.871	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	104	CYS	0	0.030	0.001	22.968	0.015	0.015	0.000	0.000	0.000	0.000
121	A	105	SER	0	-0.046	-0.035	19.729	0.018	0.018	0.000	0.000	0.000	0.000
122	A	106	GLY	0	0.074	0.034	18.771	0.060	0.060	0.000	0.000	0.000	0.000
123	A	107	ALA	0	0.012	0.014	17.443	0.032	0.032	0.000	0.000	0.000	0.000
124	A	108	VAL	0	0.009	0.003	13.704	0.024	0.024	0.000	0.000	0.000	0.000
125	A	109	GLN	0	-0.066	-0.052	13.973	0.121	0.121	0.000	0.000	0.000	0.000
126	A	110	ALA	0	0.033	0.018	14.882	0.076	0.076	0.000	0.000	0.000	0.000
127	A	111	LEU	0	-0.003	0.011	10.461	0.032	0.032	0.000	0.000	0.000	0.000
128	A	112	ALA	0	-0.003	0.002	10.241	0.175	0.175	0.000	0.000	0.000	0.000
129	A	113	VAL	0	-0.004	-0.005	10.810	0.210	0.210	0.000	0.000	0.000	0.000
130	A	114	THR	0	-0.005	-0.021	10.399	0.012	0.012	0.000	0.000	0.000	0.000
131	A	115	ARG	1	0.918	0.959	2.784	-7.290	-6.462	0.276	-0.371	-0.733	-0.001
132	A	116	SER	0	-0.013	-0.008	7.683	0.404	0.404	0.000	0.000	0.000	0.000
133	A	117	LEU	0	-0.048	-0.032	9.811	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	118	LEU	0	-0.051	-0.017	7.670	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	119	LEU	0	-0.042	-0.020	2.955	-0.907	-0.154	0.391	-0.371	-0.773	0.003
136	A	120	GLY	0	-0.045	-0.008	6.799	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	121	GLY	0	-0.013	-0.007	10.289	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	122	THR	0	-0.019	-0.020	10.965	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	123	ALA	0	-0.030	0.006	12.439	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	124	ARG	1	0.962	0.967	9.773	1.123	1.123	0.000	0.000	0.000	0.000
141	A	125	THR	0	-0.003	-0.007	9.916	-0.359	-0.359	0.000	0.000	0.000	0.000
142	A	126	ALA	0	-0.011	0.005	11.569	0.135	0.135	0.000	0.000	0.000	0.000
143	A	127	LEU	0	0.035	0.032	12.949	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	128	VAL	0	-0.028	-0.020	12.676	0.072	0.072	0.000	0.000	0.000	0.000
145	A	129	LEU	0	0.013	0.003	15.794	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	130	GLY	0	0.041	0.008	18.966	0.056	0.056	0.000	0.000	0.000	0.000
147	A	131	GLY	0	0.035	0.004	20.806	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	132	ASP	-1	-0.760	-0.849	24.233	0.171	0.171	0.000	0.000	0.000	0.000
149	A	133	VAL	0	-0.003	-0.006	27.741	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	134	VAL	0	0.009	-0.008	31.293	0.006	0.006	0.000	0.000	0.000	0.000
151	A	135	ALA	0	0.070	0.034	33.924	0.000	0.000	0.000	0.000	0.000	0.000
152	A	136	ARG	1	0.763	0.855	33.373	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	137	PHE	0	-0.058	-0.022	34.510	0.001	0.001	0.000	0.000	0.000	0.000
154	A	138	TYR	0	-0.043	-0.032	35.394	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	139	ASP	-1	-0.764	-0.867	40.412	0.035	0.035	0.000	0.000	0.000	0.000
156	A	140	LEU	0	-0.037	-0.023	40.004	0.000	0.000	0.000	0.000	0.000	0.000
157	A	141	THR	0	-0.101	-0.065	44.124	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	142	ALA	0	0.028	0.033	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	143	ASP	-1	-0.838	-0.925	48.705	0.032	0.032	0.000	0.000	0.000	0.000
160	A	144	LEU	0	0.038	0.015	44.841	0.002	0.002	0.000	0.000	0.000	0.000
161	A	145	ARG	1	0.893	0.961	49.176	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	146	LYS	1	0.783	0.870	51.528	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	147	LEU	0	-0.042	0.000	47.800	0.001	0.001	0.000	0.000	0.000	0.000
164	A	148	PRO	0	0.037	0.017	48.398	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	149	PRO	0	0.001	-0.008	45.294	0.002	0.002	0.000	0.000	0.000	0.000
166	A	150	ALA	0	-0.023	-0.014	43.097	0.002	0.002	0.000	0.000	0.000	0.000
167	A	151	GLU	-1	-0.880	-0.952	42.841	0.074	0.074	0.000	0.000	0.000	0.000
168	A	152	PHE	0	-0.014	-0.003	42.606	0.001	0.001	0.000	0.000	0.000	0.000
169	A	153	VAL	0	0.026	0.016	38.337	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	154	ASN	0	0.003	-0.016	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	155	TYR	0	0.007	-0.010	36.627	0.001	0.001	0.000	0.000	0.000	0.000
172	A	156	VAL	0	-0.066	-0.017	37.608	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	157	LEU	0	-0.041	-0.012	33.298	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	158	PHE	0	0.011	0.024	31.773	0.003	0.003	0.000	0.000	0.000	0.000
175	A	159	GLY	0	0.051	0.015	30.804	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	160	ASP	-1	-0.815	-0.862	30.124	0.065	0.065	0.000	0.000	0.000	0.000
177	A	161	GLY	0	-0.034	-0.033	27.020	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	162	VAL	0	-0.046	-0.016	22.781	0.022	0.022	0.000	0.000	0.000	0.000
179	A	163	GLY	0	0.014	0.002	20.399	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	164	ALA	0	-0.035	-0.012	17.988	0.032	0.032	0.000	0.000	0.000	0.000
181	A	165	ALA	0	0.016	-0.009	12.661	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	166	VAL	0	0.039	0.045	11.840	0.048	0.048	0.000	0.000	0.000	0.000
183	A	167	LEU	0	-0.039	-0.024	8.150	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	168	ARG	1	0.871	0.929	7.057	1.111	1.111	0.000	0.000	0.000	0.000
185	A	169	VAL	0	0.004	0.017	4.966	-0.850	-0.850	0.000	0.000	0.000	0.000
186	A	170	GLY	0	0.003	0.000	3.363	-0.140	0.582	0.032	-0.259	-0.495	0.000
187	A	171	GLU	-1	-0.832	-0.883	1.641	-30.104	-36.325	20.615	-8.021	-6.373	-0.078
188	A	172	VAL	0	0.003	0.002	3.715	1.361	1.425	0.013	0.051	-0.127	0.000
189	A	173	ALA	0	-0.017	-0.023	6.581	0.195	0.195	0.000	0.000	0.000	0.000
190	A	174	GLY	0	0.002	0.003	9.240	0.165	0.165	0.000	0.000	0.000	0.000
191	A	175	ALA	0	0.016	0.033	6.750	0.223	0.223	0.000	0.000	0.000	0.000
192	A	176	ALA	0	0.017	0.021	7.429	0.005	0.005	0.000	0.000	0.000	0.000
193	A	177	ALA	0	0.001	0.009	2.583	-0.602	-0.346	0.748	-0.227	-0.777	0.001
194	A	178	LEU	0	-0.001	-0.008	3.253	0.272	0.581	0.018	-0.036	-0.291	0.000
195	A	179	ARG	1	0.775	0.864	2.441	1.507	4.116	0.770	-1.326	-2.053	0.007
196	A	180	SER	0	0.046	0.029	5.213	0.636	0.689	-0.001	0.000	-0.051	0.000
197	A	181	VAL	0	-0.005	-0.013	7.820	-0.428	-0.428	0.000	0.000	0.000	0.000
198	A	182	PHE	0	-0.023	0.004	10.128	0.091	0.091	0.000	0.000	0.000	0.000
199	A	183	THR	0	0.019	-0.005	13.284	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	184	ARG	1	0.857	0.889	16.780	-0.746	-0.746	0.000	0.000	0.000	0.000
201	A	185	LEU	0	-0.012	0.020	19.929	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	186	VAL	0	0.022	0.003	23.366	0.005	0.005	0.000	0.000	0.000	0.000
203	A	187	GLY	0	0.041	0.017	25.984	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	188	LEU	0	-0.033	-0.018	29.148	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	189	GLY	0	0.007	-0.001	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	190	ARG	1	0.848	0.945	28.675	-0.290	-0.290	0.000	0.000	0.000	0.000
207	A	191	GLU	-1	-0.848	-0.926	34.092	0.167	0.167	0.000	0.000	0.000	0.000
208	A	192	PRO	0	-0.023	-0.007	32.711	0.011	0.011	0.000	0.000	0.000	0.000
209	A	193	GLY	0	0.008	0.002	32.013	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	194	ALA	0	-0.033	-0.021	31.429	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	195	THR	0	-0.017	0.008	32.811	0.011	0.011	0.000	0.000	0.000	0.000
212	A	196	LEU	0	0.018	0.005	32.142	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	197	GLU	-1	-0.868	-0.892	34.734	0.130	0.130	0.000	0.000	0.000	0.000
214	A	198	TRP	0	-0.035	-0.033	34.857	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	199	PHE	0	-0.005	-0.007	37.858	0.001	0.001	0.000	0.000	0.000	0.000
216	A	200	GLY	0	0.022	0.005	41.024	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	201	PRO	0	-0.064	-0.040	42.801	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	202	THR	0	-0.014	-0.020	45.500	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	203	GLU	-1	-0.860	-0.909	43.224	0.090	0.090	0.000	0.000	0.000	0.000
220	A	204	ASP	-1	-0.867	-0.943	47.668	0.065	0.065	0.000	0.000	0.000	0.000
221	A	205	ARG	1	0.873	0.930	44.375	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	206	ASN	0	-0.007	0.003	46.752	0.001	0.001	0.000	0.000	0.000	0.000
223	A	207	ARG	1	0.789	0.901	40.383	-0.103	-0.103	0.000	0.000	0.000	0.000
224	A	208	PRO	0	0.042	0.004	42.400	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	209	ALA	0	0.016	0.012	40.155	0.005	0.005	0.000	0.000	0.000	0.000
226	A	210	ALA	0	0.021	0.010	36.953	0.006	0.006	0.000	0.000	0.000	0.000
227	A	211	THR	0	-0.058	-0.031	37.115	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	212	GLU	-1	-0.813	-0.906	34.976	0.121	0.121	0.000	0.000	0.000	0.000
229	A	213	ASP	-1	-0.850	-0.913	35.727	0.136	0.136	0.000	0.000	0.000	0.000
230	A	214	TYR	0	0.030	-0.024	34.541	0.012	0.012	0.000	0.000	0.000	0.000
231	A	215	LYS	1	0.794	0.883	35.739	-0.116	-0.116	0.000	0.000	0.000	0.000
232	A	216	ALA	0	-0.033	-0.026	34.530	0.006	0.006	0.000	0.000	0.000	0.000
233	A	217	ILE	0	-0.015	-0.015	30.478	0.015	0.015	0.000	0.000	0.000	0.000
234	A	218	GLU	-1	-0.842	-0.904	31.401	0.136	0.136	0.000	0.000	0.000	0.000
235	A	219	ARG	1	0.900	0.957	32.982	-0.165	-0.165	0.000	0.000	0.000	0.000
236	A	220	HIS	0	-0.011	0.000	29.769	0.000	0.000	0.000	0.000	0.000	0.000
237	A	221	VAL	0	0.033	0.024	25.967	0.021	0.021	0.000	0.000	0.000	0.000
238	A	222	PRO	0	0.013	-0.001	26.255	0.022	0.022	0.000	0.000	0.000	0.000
239	A	223	ASP	-1	-0.817	-0.897	26.446	0.225	0.225	0.000	0.000	0.000	0.000
240	A	224	LEU	0	-0.024	-0.007	24.411	0.021	0.021	0.000	0.000	0.000	0.000
241	A	225	ALA	0	0.000	-0.014	22.136	0.045	0.045	0.000	0.000	0.000	0.000
242	A	226	ALA	0	0.032	0.011	21.549	0.031	0.031	0.000	0.000	0.000	0.000
243	A	227	GLU	-1	-0.898	-0.944	22.376	0.422	0.422	0.000	0.000	0.000	0.000
244	A	228	VAL	0	-0.084	-0.036	17.100	0.047	0.047	0.000	0.000	0.000	0.000
245	A	229	VAL	0	0.013	0.009	17.783	0.068	0.068	0.000	0.000	0.000	0.000
246	A	230	GLU	-1	-0.848	-0.914	17.920	0.400	0.400	0.000	0.000	0.000	0.000
247	A	231	GLU	-1	-0.835	-0.886	16.416	0.775	0.775	0.000	0.000	0.000	0.000
248	A	232	LEU	0	-0.046	-0.023	12.303	0.091	0.091	0.000	0.000	0.000	0.000
249	A	233	LEU	0	0.014	0.007	13.959	0.091	0.091	0.000	0.000	0.000	0.000
250	A	234	GLY	0	-0.004	0.001	15.723	0.001	0.001	0.000	0.000	0.000	0.000
251	A	235	GLU	-1	-1.008	-1.010	11.179	1.735	1.735	0.000	0.000	0.000	0.000
252	A	236	LEU	0	-0.052	-0.029	8.804	0.223	0.223	0.000	0.000	0.000	0.000
253	A	237	GLY	0	-0.030	0.005	11.999	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	238	TRP	0	-0.062	-0.039	8.966	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	239	ALA	0	0.034	0.017	15.437	0.021	0.021	0.000	0.000	0.000	0.000
256	A	240	ARG	1	0.842	0.878	18.454	-0.291	-0.291	0.000	0.000	0.000	0.000
257	A	241	ASP	-1	-0.917	-0.967	20.512	0.095	0.095	0.000	0.000	0.000	0.000
258	A	242	ASP	-1	-0.919	-0.944	17.363	0.028	0.028	0.000	0.000	0.000	0.000
259	A	243	LEU	0	-0.056	-0.017	15.034	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	244	ASP	-1	-0.769	-0.864	15.699	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	245	TYR	0	-0.062	-0.043	15.418	0.001	0.001	0.000	0.000	0.000	0.000
262	A	246	VAL	0	0.028	0.013	16.400	0.058	0.058	0.000	0.000	0.000	0.000
263	A	247	LEU	0	-0.025	-0.007	14.544	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	248	PRO	0	0.013	0.019	18.339	0.051	0.051	0.000	0.000	0.000	0.000
265	A	249	PRO	0	0.041	0.005	21.068	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	250	GLN	0	0.037	0.026	22.561	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	251	LEU	0	-0.001	-0.002	25.206	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	252	SER	0	0.060	0.011	28.572	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	253	GLY	0	0.054	0.052	30.081	0.007	0.007	0.000	0.000	0.000	0.000
270	A	254	ARG	1	0.840	0.895	31.269	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	255	MET	0	-0.015	0.007	29.304	0.008	0.008	0.000	0.000	0.000	0.000
272	A	256	THR	0	-0.003	-0.020	25.586	0.016	0.016	0.000	0.000	0.000	0.000
273	A	257	ALA	0	0.023	0.020	27.676	0.008	0.008	0.000	0.000	0.000	0.000
274	A	258	LEU	0	-0.009	0.001	29.975	0.004	0.004	0.000	0.000	0.000	0.000
275	A	259	ILE	0	0.007	-0.014	24.770	0.012	0.012	0.000	0.000	0.000	0.000
276	A	260	VAL	0	0.018	0.011	24.222	0.017	0.017	0.000	0.000	0.000	0.000
277	A	261	GLU	-1	-0.845	-0.930	26.257	0.145	0.145	0.000	0.000	0.000	0.000
278	A	262	ARG	1	0.824	0.900	27.443	-0.174	-0.174	0.000	0.000	0.000	0.000
279	A	263	LEU	0	-0.012	-0.001	21.298	0.018	0.018	0.000	0.000	0.000	0.000
280	A	264	LYS	1	0.746	0.900	23.957	-0.138	-0.138	0.000	0.000	0.000	0.000
281	A	265	LEU	0	0.028	0.012	19.780	0.016	0.016	0.000	0.000	0.000	0.000
282	A	266	PRO	0	-0.034	-0.015	23.426	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	267	GLN	0	-0.006	-0.008	22.382	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	268	ALA	0	-0.010	0.027	19.744	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	269	THR	0	-0.058	-0.034	20.689	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	270	GLU	-1	-0.839	-0.886	20.381	0.093	0.093	0.000	0.000	0.000	0.000
287	A	271	VAL	0	-0.055	-0.025	18.178	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	272	SER	0	0.009	-0.047	20.934	0.037	0.037	0.000	0.000	0.000	0.000
289	A	273	CYS	0	-0.024	-0.019	23.558	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	274	VAL	0	0.030	0.036	25.324	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	275	ALA	0	-0.051	-0.036	27.678	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	276	GLU	-1	-0.842	-0.895	27.878	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	277	THR	0	0.022	0.015	26.293	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	278	GLY	0	0.058	0.035	29.284	0.000	0.000	0.000	0.000	0.000	0.000
295	A	279	ASN	0	-0.022	-0.029	27.135	0.006	0.006	0.000	0.000	0.000	0.000
296	A	280	ASN	0	0.035	0.013	24.891	0.014	0.014	0.000	0.000	0.000	0.000
297	A	281	GLY	0	0.046	0.027	25.596	0.002	0.002	0.000	0.000	0.000	0.000
298	A	282	ASN	0	-0.114	-0.078	21.853	0.040	0.040	0.000	0.000	0.000	0.000
299	A	283	GLY	0	0.029	0.019	20.728	0.005	0.005	0.000	0.000	0.000	0.000
300	A	284	ILE	0	-0.039	-0.003	20.771	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	285	VAL	0	0.032	0.009	15.304	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	286	PHE	0	0.020	0.019	14.962	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	287	LEU	0	0.028	0.014	17.609	-0.044	-0.044	0.000	0.000	0.000	0.000
304	A	288	GLN	0	-0.083	-0.059	17.910	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	289	LEU	0	-0.010	-0.006	11.830	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	290	GLU	-1	-0.812	-0.871	15.220	-0.155	-0.155	0.000	0.000	0.000	0.000
307	A	291	ARG	1	0.786	0.852	17.515	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	292	ALA	0	-0.009	-0.015	14.862	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	293	LEU	0	-0.007	-0.014	10.669	-0.039	-0.039	0.000	0.000	0.000	0.000
310	A	294	ALA	0	-0.029	0.006	14.509	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	295	ARG	1	0.879	0.936	17.137	0.097	0.097	0.000	0.000	0.000	0.000
312	A	296	LEU	0	-0.050	0.001	10.344	0.010	0.010	0.000	0.000	0.000	0.000
313	A	297	ALA	0	0.032	0.019	13.522	-0.092	-0.092	0.000	0.000	0.000	0.000
314	A	298	GLY	0	0.002	-0.012	11.144	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	299	GLY	0	-0.039	-0.031	10.440	0.094	0.094	0.000	0.000	0.000	0.000
316	A	300	GLN	0	-0.016	0.007	11.739	0.089	0.089	0.000	0.000	0.000	0.000
317	A	301	ARG	1	0.855	0.919	10.891	-0.110	-0.110	0.000	0.000	0.000	0.000
318	A	302	ALA	0	0.006	-0.007	11.484	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	303	LEU	0	0.012	0.013	11.766	0.141	0.141	0.000	0.000	0.000	0.000
320	A	304	GLY	0	-0.002	0.005	13.579	-0.108	-0.108	0.000	0.000	0.000	0.000
321	A	305	VAL	0	-0.027	-0.014	15.224	0.093	0.093	0.000	0.000	0.000	0.000
322	A	306	SER	0	-0.027	-0.012	17.922	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	307	ILE	0	-0.001	0.013	19.969	0.042	0.042	0.000	0.000	0.000	0.000
324	A	308	GLU	-1	-0.750	-0.806	23.084	0.265	0.265	0.000	0.000	0.000	0.000
325	A	309	SER	0	0.025	0.008	25.026	0.012	0.012	0.000	0.000	0.000	0.000
326	A	310	SER	0	-0.030	-0.027	27.009	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	311	LYS	1	0.912	0.941	27.858	-0.250	-0.250	0.000	0.000	0.000	0.000
328	A	312	TRP	0	-0.022	-0.029	26.899	0.019	0.019	0.000	0.000	0.000	0.000
329	A	313	ILE	0	0.012	0.011	20.785	0.022	0.022	0.000	0.000	0.000	0.000
330	A	314	LYS	1	0.837	0.932	19.869	-0.553	-0.553	0.000	0.000	0.000	0.000
331	A	315	SER	0	0.008	-0.032	16.566	0.041	0.041	0.000	0.000	0.000	0.000
332	A	316	GLY	0	0.069	0.026	15.114	-0.104	-0.104	0.000	0.000	0.000	0.000
333	A	317	PHE	0	-0.022	-0.012	9.970	0.137	0.137	0.000	0.000	0.000	0.000
334	A	318	ALA	0	0.035	0.037	8.959	-0.210	-0.210	0.000	0.000	0.000	0.000
335	A	319	LEU	0	-0.014	-0.019	7.282	0.307	0.307	0.000	0.000	0.000	0.000
336	A	320	GLU	-1	-0.767	-0.869	6.585	-0.202	-0.202	0.000	0.000	0.000	0.000
337	A	321	GLY	0	-0.026	-0.008	6.803	-0.499	-0.499	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-15:THR)