FMO DATABASE

FMODB ID: 8NNKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4840511.243325
FMO2-HF: Nuclear repulsion	4717113.808535
FMO2-HF: Total energy	-123397.43479
FMO2-MP2: Total energy	-123763.29539

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.
-22.019	-10.162	7.837	-7.541	-12.154	-0.042

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 : -0.061 / q_NPA : -0.037

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	-0.008	-0.017	2.905	-0.011	2.121	0.720	-0.943	-1.909	-0.006
4	A	-12	VAL	0	-0.025	-0.018	4.366	0.346	0.386	0.000	-0.012	-0.028	0.000
5	A	-11	LEU	0	0.005	-0.017	8.060	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	-10	SER	0	-0.011	-0.012	10.178	0.083	0.083	0.000	0.000	0.000	0.000
7	A	-9	ALA	0	0.007	-0.011	13.242	0.016	0.016	0.000	0.000	0.000	0.000
8	A	-8	ALA	0	-0.027	0.011	15.710	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	-7	SER	0	-0.017	-0.032	19.489	0.033	0.033	0.000	0.000	0.000	0.000
10	A	-6	ALA	0	-0.029	-0.011	22.545	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	-5	LEU	0	0.002	-0.004	26.002	0.018	0.018	0.000	0.000	0.000	0.000
12	A	-4	PRO	0	0.012	0.027	28.740	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	-3	GLY	0	0.031	0.012	32.181	0.006	0.006	0.000	0.000	0.000	0.000
14	A	-2	PRO	0	-0.019	-0.007	34.088	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	-1	THR	0	0.027	0.023	32.772	0.003	0.003	0.000	0.000	0.000	0.000
16	A	0	VAL	0	-0.006	-0.002	35.268	0.000	0.000	0.000	0.000	0.000	0.000
17	A	1	ASP	-1	-0.830	-0.898	37.102	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	2	ASN	0	0.060	0.006	38.236	0.001	0.001	0.000	0.000	0.000	0.000
19	A	3	ALA	0	0.032	0.031	40.765	0.002	0.002	0.000	0.000	0.000	0.000
20	A	4	THR	0	-0.074	-0.068	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	5	LEU	0	0.029	0.020	39.167	0.000	0.000	0.000	0.000	0.000	0.000
22	A	6	GLY	0	0.031	0.012	42.796	0.002	0.002	0.000	0.000	0.000	0.000
23	A	7	ARG	1	0.923	0.962	45.328	0.006	0.006	0.000	0.000	0.000	0.000
24	A	8	ARG	1	0.872	0.957	44.753	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	9	LEU	0	-0.009	-0.010	43.089	0.001	0.001	0.000	0.000	0.000	0.000
26	A	10	GLY	0	-0.061	-0.019	47.510	0.002	0.002	0.000	0.000	0.000	0.000
27	A	11	MET	0	-0.040	-0.003	46.319	0.002	0.002	0.000	0.000	0.000	0.000
28	A	12	ASP	-1	-0.850	-0.937	49.335	0.020	0.020	0.000	0.000	0.000	0.000
29	A	13	ARG	1	0.913	0.932	44.779	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	14	LEU	0	0.009	-0.002	48.100	0.001	0.001	0.000	0.000	0.000	0.000
31	A	15	TRP	0	0.041	0.027	42.311	0.002	0.002	0.000	0.000	0.000	0.000
32	A	16	GLU	-1	-0.872	-0.941	43.876	0.014	0.014	0.000	0.000	0.000	0.000
33	A	17	GLN	0	-0.015	-0.010	43.166	0.001	0.001	0.000	0.000	0.000	0.000
34	A	18	TRP	0	0.034	0.020	41.732	0.003	0.003	0.000	0.000	0.000	0.000
35	A	19	VAL	0	0.059	0.025	38.990	0.006	0.006	0.000	0.000	0.000	0.000
36	A	20	ASP	-1	-0.960	-0.962	39.295	0.030	0.030	0.000	0.000	0.000	0.000
37	A	21	ALA	0	-0.074	-0.040	39.179	0.004	0.004	0.000	0.000	0.000	0.000
38	A	22	PHE	0	-0.025	-0.026	39.565	0.005	0.005	0.000	0.000	0.000	0.000
39	A	23	ILE	0	-0.035	-0.003	35.329	0.008	0.008	0.000	0.000	0.000	0.000
40	A	24	GLY	0	-0.007	-0.004	34.747	0.005	0.005	0.000	0.000	0.000	0.000
41	A	25	THR	0	-0.033	-0.023	32.512	0.001	0.001	0.000	0.000	0.000	0.000
42	A	26	ARG	1	0.958	0.989	31.731	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	27	THR	0	-0.075	-0.055	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	28	ARG	1	0.833	0.930	32.235	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	29	HIS	0	0.006	0.007	30.749	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	30	LEU	0	0.002	-0.007	32.739	0.010	0.010	0.000	0.000	0.000	0.000
47	A	31	ALA	0	-0.013	-0.012	33.387	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	32	VAL	0	-0.012	0.000	35.125	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	33	ASP	-1	-0.850	-0.914	38.918	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	34	LEU	0	-0.017	-0.009	40.963	0.004	0.004	0.000	0.000	0.000	0.000
51	A	35	ASP	-1	-0.926	-0.963	42.672	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	36	SER	0	-0.089	-0.068	45.065	0.003	0.003	0.000	0.000	0.000	0.000
53	A	37	GLY	0	-0.011	-0.006	43.341	0.003	0.003	0.000	0.000	0.000	0.000
54	A	38	GLU	-1	-0.938	-0.951	43.008	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	39	ILE	0	-0.015	-0.014	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	40	ARG	1	0.877	0.934	37.927	0.023	0.023	0.000	0.000	0.000	0.000
57	A	41	HIS	0	-0.006	0.004	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	42	THR	0	0.014	0.013	32.928	0.007	0.007	0.000	0.000	0.000	0.000
59	A	43	LEU	0	0.013	0.009	26.576	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	44	ALA	0	0.005	-0.007	28.064	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	45	ASP	-1	-0.845	-0.922	28.396	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	46	LEU	0	-0.016	-0.020	27.474	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	47	ALA	0	-0.003	-0.001	24.256	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	48	HIS	0	0.022	0.015	23.836	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	49	GLN	0	-0.014	-0.005	24.839	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	50	ALA	0	-0.012	-0.019	21.694	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	51	GLY	0	0.038	0.001	19.995	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	52	SER	0	0.027	0.022	20.214	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	53	ARG	1	0.919	0.944	21.713	0.129	0.129	0.000	0.000	0.000	0.000
70	A	54	ALA	0	0.001	0.012	16.460	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	55	LEU	0	-0.009	-0.001	16.673	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	56	ASP	-1	-0.886	-0.926	17.967	-0.362	-0.362	0.000	0.000	0.000	0.000
73	A	57	ALA	0	-0.071	-0.040	17.495	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	58	ALA	0	-0.089	-0.040	13.605	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	59	GLY	0	-0.028	-0.002	14.837	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	60	VAL	0	-0.083	-0.039	13.820	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	61	THR	0	0.003	-0.005	17.132	0.070	0.070	0.000	0.000	0.000	0.000
78	A	62	PRO	0	0.023	-0.004	19.291	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	63	GLU	-1	-0.908	-0.959	20.886	-0.290	-0.290	0.000	0.000	0.000	0.000
80	A	64	GLU	-1	-0.952	-0.965	16.720	-0.608	-0.608	0.000	0.000	0.000	0.000
81	A	65	VAL	0	-0.062	-0.023	16.121	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	66	ASP	-1	-0.781	-0.894	14.365	-0.579	-0.579	0.000	0.000	0.000	0.000
83	A	67	LEU	0	-0.057	-0.043	12.954	0.086	0.086	0.000	0.000	0.000	0.000
84	A	68	VAL	0	0.013	0.016	16.417	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	69	VAL	0	-0.021	-0.009	15.378	0.059	0.059	0.000	0.000	0.000	0.000
86	A	70	LEU	0	-0.023	-0.004	18.031	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	71	GLY	0	0.005	0.006	20.394	0.029	0.029	0.000	0.000	0.000	0.000
88	A	72	THR	0	-0.006	-0.025	21.290	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	73	ALA	0	0.016	0.009	24.918	0.019	0.019	0.000	0.000	0.000	0.000
90	A	74	THR	0	-0.051	-0.035	27.891	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	75	PRO	0	0.024	0.028	28.580	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	76	ASP	-1	-0.776	-0.907	30.040	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	77	ARG	1	0.870	0.941	32.409	0.004	0.004	0.000	0.000	0.000	0.000
94	A	78	LEU	0	0.042	0.018	32.127	0.003	0.003	0.000	0.000	0.000	0.000
95	A	79	MET	0	-0.019	0.011	31.704	0.004	0.004	0.000	0.000	0.000	0.000
96	A	80	PRO	0	-0.003	-0.018	31.192	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	81	THR	0	0.032	0.017	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	82	THR	0	0.059	0.006	26.530	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	83	ALA	0	0.025	0.027	22.926	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	84	THR	0	-0.021	-0.020	24.571	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	85	VAL	0	-0.002	0.005	26.786	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	86	VAL	0	0.004	-0.008	24.002	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	87	ALA	0	-0.018	0.001	23.573	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	88	ASP	-1	-0.910	-0.944	24.679	-0.111	-0.111	0.000	0.000	0.000	0.000
105	A	89	ARG	1	0.866	0.915	27.839	0.059	0.059	0.000	0.000	0.000	0.000
106	A	90	LEU	0	-0.073	-0.037	21.790	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	91	GLY	0	0.010	0.022	24.988	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	92	ILE	0	-0.084	-0.023	19.997	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	93	ASP	-1	-0.878	-0.964	23.538	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	94	GLY	0	-0.055	-0.016	23.305	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	95	VAL	0	-0.028	-0.003	19.104	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	96	PRO	0	-0.064	-0.028	17.597	0.034	0.034	0.000	0.000	0.000	0.000
113	A	97	ALA	0	0.068	0.026	19.524	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	98	TYR	0	-0.057	-0.024	17.420	0.033	0.033	0.000	0.000	0.000	0.000
115	A	99	GLN	0	0.049	0.003	20.775	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	100	LEU	0	-0.033	-0.002	17.697	0.016	0.016	0.000	0.000	0.000	0.000
117	A	101	GLN	0	-0.006	-0.013	22.154	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	102	SER	0	-0.047	-0.043	22.930	0.035	0.035	0.000	0.000	0.000	0.000
119	A	103	GLY	0	0.029	0.022	24.894	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	104	CYS	0	0.012	-0.008	23.082	0.019	0.019	0.000	0.000	0.000	0.000
121	A	105	SER	0	-0.016	-0.020	19.754	0.012	0.012	0.000	0.000	0.000	0.000
122	A	106	GLY	0	0.071	0.031	18.786	0.051	0.051	0.000	0.000	0.000	0.000
123	A	107	ALA	0	0.015	0.016	17.362	0.016	0.016	0.000	0.000	0.000	0.000
124	A	108	VAL	0	0.011	0.002	13.698	0.003	0.003	0.000	0.000	0.000	0.000
125	A	109	GLN	0	-0.051	-0.037	13.991	0.097	0.097	0.000	0.000	0.000	0.000
126	A	110	ALA	0	0.016	0.009	14.913	0.057	0.057	0.000	0.000	0.000	0.000
127	A	111	LEU	0	-0.011	0.006	10.648	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	112	ALA	0	0.001	0.004	10.267	0.104	0.104	0.000	0.000	0.000	0.000
129	A	113	VAL	0	-0.006	-0.001	10.854	0.177	0.177	0.000	0.000	0.000	0.000
130	A	114	THR	0	-0.010	-0.026	10.517	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	115	ARG	1	0.918	0.951	2.121	-8.375	-7.552	1.407	-0.990	-1.240	-0.004
132	A	116	SER	0	-0.039	-0.014	7.721	0.261	0.261	0.000	0.000	0.000	0.000
133	A	117	LEU	0	-0.002	-0.015	9.870	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	118	LEU	0	-0.054	-0.021	7.529	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	119	LEU	0	-0.048	-0.022	2.722	-0.773	-0.041	0.344	-0.338	-0.738	0.001
136	A	120	GLY	0	-0.041	-0.004	6.609	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	121	GLY	0	-0.015	-0.008	10.113	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	122	THR	0	-0.019	-0.019	10.815	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	123	ALA	0	-0.025	0.008	12.162	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	124	ARG	1	0.948	0.965	9.835	1.349	1.349	0.000	0.000	0.000	0.000
141	A	125	THR	0	-0.001	-0.009	9.954	-0.468	-0.468	0.000	0.000	0.000	0.000
142	A	126	ALA	0	-0.008	0.004	11.616	0.166	0.166	0.000	0.000	0.000	0.000
143	A	127	LEU	0	0.028	0.028	12.992	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	128	VAL	0	-0.022	-0.015	12.648	0.078	0.078	0.000	0.000	0.000	0.000
145	A	129	LEU	0	0.003	-0.006	15.849	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	130	GLY	0	0.036	0.008	18.939	0.051	0.051	0.000	0.000	0.000	0.000
147	A	131	GLY	0	0.038	0.003	20.788	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	132	ASP	-1	-0.773	-0.863	24.223	0.116	0.116	0.000	0.000	0.000	0.000
149	A	133	VAL	0	-0.013	-0.010	27.730	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	134	VAL	0	0.020	0.000	31.283	0.005	0.005	0.000	0.000	0.000	0.000
151	A	135	ALA	0	0.074	0.028	33.915	0.002	0.002	0.000	0.000	0.000	0.000
152	A	136	ARG	1	0.813	0.905	33.877	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	137	PHE	0	-0.062	-0.022	34.821	0.002	0.002	0.000	0.000	0.000	0.000
154	A	138	TYR	0	-0.060	-0.038	35.529	0.001	0.001	0.000	0.000	0.000	0.000
155	A	139	ASP	-1	-0.763	-0.854	40.411	0.017	0.017	0.000	0.000	0.000	0.000
156	A	140	LEU	0	-0.042	-0.031	40.054	0.001	0.001	0.000	0.000	0.000	0.000
157	A	141	THR	0	-0.107	-0.082	44.134	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	142	ALA	0	0.019	0.025	46.900	0.000	0.000	0.000	0.000	0.000	0.000
159	A	143	ASP	-1	-0.861	-0.926	48.711	0.023	0.023	0.000	0.000	0.000	0.000
160	A	144	LEU	0	0.026	-0.004	44.914	0.003	0.003	0.000	0.000	0.000	0.000
161	A	145	ARG	1	0.897	0.961	49.192	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	146	LYS	1	0.807	0.892	51.551	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	147	LEU	0	-0.038	-0.003	47.878	0.001	0.001	0.000	0.000	0.000	0.000
164	A	148	PRO	0	0.035	0.019	48.372	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	149	PRO	0	0.015	-0.003	45.316	0.001	0.001	0.000	0.000	0.000	0.000
166	A	150	ALA	0	-0.029	-0.020	43.122	0.001	0.001	0.000	0.000	0.000	0.000
167	A	151	GLU	-1	-0.884	-0.947	42.862	0.065	0.065	0.000	0.000	0.000	0.000
168	A	152	PHE	0	-0.017	-0.009	42.615	0.000	0.000	0.000	0.000	0.000	0.000
169	A	153	VAL	0	0.029	0.019	38.380	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	154	ASN	0	0.033	0.013	36.793	0.002	0.002	0.000	0.000	0.000	0.000
171	A	155	TYR	0	0.016	0.004	36.646	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	156	VAL	0	-0.058	-0.014	37.635	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	157	LEU	0	-0.038	-0.013	33.332	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	158	PHE	0	0.008	0.024	31.792	0.003	0.003	0.000	0.000	0.000	0.000
175	A	159	GLY	0	0.049	0.010	30.825	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	160	ASP	-1	-0.794	-0.856	30.123	0.031	0.031	0.000	0.000	0.000	0.000
177	A	161	GLY	0	-0.032	-0.033	27.029	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	162	VAL	0	-0.046	-0.013	22.812	0.020	0.020	0.000	0.000	0.000	0.000
179	A	163	GLY	0	0.012	0.002	20.408	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	164	ALA	0	-0.031	-0.018	17.938	0.026	0.026	0.000	0.000	0.000	0.000
181	A	165	ALA	0	0.012	-0.003	12.649	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	166	VAL	0	0.044	0.047	11.611	0.034	0.034	0.000	0.000	0.000	0.000
183	A	167	LEU	0	-0.037	-0.024	8.224	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	168	ARG	1	0.937	0.974	7.089	1.692	1.692	0.000	0.000	0.000	0.000
185	A	169	VAL	0	0.000	0.017	4.846	-1.179	-1.179	0.000	0.000	0.000	0.000
186	A	170	GLY	0	0.011	-0.001	3.158	0.241	0.959	0.058	-0.259	-0.518	0.000
187	A	171	GLU	-1	-0.871	-0.926	2.115	-15.881	-11.395	3.858	-3.688	-4.656	-0.037
188	A	172	VAL	0	0.000	-0.001	3.643	1.246	1.330	0.016	0.048	-0.148	0.000
189	A	173	ALA	0	-0.022	-0.026	6.515	0.269	0.269	0.000	0.000	0.000	0.000
190	A	174	GLY	0	-0.004	-0.002	9.335	0.117	0.117	0.000	0.000	0.000	0.000
191	A	175	ALA	0	-0.001	0.022	6.720	0.191	0.191	0.000	0.000	0.000	0.000
192	A	176	ALA	0	0.020	0.020	7.460	0.104	0.104	0.000	0.000	0.000	0.000
193	A	177	ALA	0	-0.007	0.003	2.624	-0.826	-0.602	0.750	-0.213	-0.761	0.000
194	A	178	LEU	0	-0.011	-0.012	3.301	0.427	0.743	0.014	-0.049	-0.282	0.000
195	A	179	ARG	1	0.769	0.872	2.555	-1.688	0.565	0.671	-1.097	-1.827	0.004
196	A	180	SER	0	0.077	0.044	5.259	0.725	0.774	-0.001	0.000	-0.047	0.000
197	A	181	VAL	0	-0.013	-0.021	7.817	-0.480	-0.480	0.000	0.000	0.000	0.000
198	A	182	PHE	0	-0.010	0.013	10.138	0.093	0.093	0.000	0.000	0.000	0.000
199	A	183	THR	0	0.011	-0.009	13.305	-0.166	-0.166	0.000	0.000	0.000	0.000
200	A	184	ARG	1	0.805	0.866	16.829	-0.742	-0.742	0.000	0.000	0.000	0.000
201	A	185	LEU	0	-0.012	0.020	19.956	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	186	VAL	0	0.009	-0.008	23.439	0.011	0.011	0.000	0.000	0.000	0.000
203	A	187	GLY	0	0.020	0.015	26.008	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	188	LEU	0	-0.024	-0.017	29.172	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	189	GLY	0	-0.005	-0.007	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	190	ARG	1	0.883	0.959	29.269	-0.277	-0.277	0.000	0.000	0.000	0.000
207	A	191	GLU	-1	-0.834	-0.924	34.117	0.151	0.151	0.000	0.000	0.000	0.000
208	A	192	PRO	0	-0.038	-0.021	32.733	0.011	0.011	0.000	0.000	0.000	0.000
209	A	193	GLY	0	0.010	0.007	32.029	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	194	ALA	0	-0.027	-0.019	31.429	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	195	THR	0	0.001	0.042	32.828	0.011	0.011	0.000	0.000	0.000	0.000
212	A	196	LEU	0	0.015	0.002	32.284	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	197	GLU	-1	-0.867	-0.889	34.756	0.106	0.106	0.000	0.000	0.000	0.000
214	A	198	TRP	0	-0.016	-0.020	34.968	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	199	PHE	0	-0.012	-0.021	37.882	0.002	0.002	0.000	0.000	0.000	0.000
216	A	200	GLY	0	0.050	0.032	41.050	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	201	PRO	0	-0.068	-0.042	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	202	THR	0	-0.024	-0.023	45.528	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	203	GLU	-1	-0.924	-0.948	43.553	0.065	0.065	0.000	0.000	0.000	0.000
220	A	204	ASP	-1	-0.861	-0.939	47.697	0.048	0.048	0.000	0.000	0.000	0.000
221	A	205	ARG	1	0.877	0.930	44.756	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	206	ASN	0	-0.002	-0.001	46.771	0.001	0.001	0.000	0.000	0.000	0.000
223	A	207	ARG	1	0.800	0.908	40.017	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	208	PRO	0	0.045	0.010	42.357	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	209	ALA	0	0.015	0.009	40.068	0.004	0.004	0.000	0.000	0.000	0.000
226	A	210	ALA	0	0.011	0.002	36.890	0.004	0.004	0.000	0.000	0.000	0.000
227	A	211	THR	0	-0.059	-0.052	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	212	GLU	-1	-0.841	-0.933	34.867	0.103	0.103	0.000	0.000	0.000	0.000
229	A	213	ASP	-1	-0.861	-0.923	35.735	0.130	0.130	0.000	0.000	0.000	0.000
230	A	214	TYR	0	0.025	-0.028	34.729	0.012	0.012	0.000	0.000	0.000	0.000
231	A	215	LYS	1	0.825	0.905	35.764	-0.112	-0.112	0.000	0.000	0.000	0.000
232	A	216	ALA	0	-0.032	-0.015	34.613	0.008	0.008	0.000	0.000	0.000	0.000
233	A	217	ILE	0	-0.007	-0.013	30.505	0.016	0.016	0.000	0.000	0.000	0.000
234	A	218	GLU	-1	-0.845	-0.912	31.428	0.138	0.138	0.000	0.000	0.000	0.000
235	A	219	ARG	1	0.914	0.973	33.018	-0.158	-0.158	0.000	0.000	0.000	0.000
236	A	220	HIS	0	-0.022	-0.016	29.675	0.001	0.001	0.000	0.000	0.000	0.000
237	A	221	VAL	0	0.019	0.017	25.924	0.022	0.022	0.000	0.000	0.000	0.000
238	A	222	PRO	0	0.010	-0.003	26.289	0.023	0.023	0.000	0.000	0.000	0.000
239	A	223	ASP	-1	-0.824	-0.897	26.490	0.244	0.244	0.000	0.000	0.000	0.000
240	A	224	LEU	0	-0.030	-0.012	24.363	0.025	0.025	0.000	0.000	0.000	0.000
241	A	225	ALA	0	-0.001	-0.013	22.170	0.046	0.046	0.000	0.000	0.000	0.000
242	A	226	ALA	0	0.030	0.013	21.592	0.035	0.035	0.000	0.000	0.000	0.000
243	A	227	GLU	-1	-0.911	-0.953	22.422	0.423	0.423	0.000	0.000	0.000	0.000
244	A	228	VAL	0	-0.068	-0.025	17.176	0.050	0.050	0.000	0.000	0.000	0.000
245	A	229	VAL	0	0.003	0.003	17.798	0.074	0.074	0.000	0.000	0.000	0.000
246	A	230	GLU	-1	-0.888	-0.947	17.975	0.474	0.474	0.000	0.000	0.000	0.000
247	A	231	GLU	-1	-0.809	-0.871	15.908	0.873	0.873	0.000	0.000	0.000	0.000
248	A	232	LEU	0	-0.067	-0.038	12.317	0.108	0.108	0.000	0.000	0.000	0.000
249	A	233	LEU	0	0.006	0.002	14.003	0.114	0.114	0.000	0.000	0.000	0.000
250	A	234	GLY	0	-0.001	0.005	15.957	0.022	0.022	0.000	0.000	0.000	0.000
251	A	235	GLU	-1	-1.016	-1.009	11.264	1.858	1.858	0.000	0.000	0.000	0.000
252	A	236	LEU	0	-0.045	-0.027	8.707	0.264	0.264	0.000	0.000	0.000	0.000
253	A	237	GLY	0	-0.031	0.004	12.217	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	238	TRP	0	-0.066	-0.038	9.087	-0.124	-0.124	0.000	0.000	0.000	0.000
255	A	239	ALA	0	0.031	0.012	15.673	0.000	0.000	0.000	0.000	0.000	0.000
256	A	240	ARG	1	0.864	0.904	18.549	-0.345	-0.345	0.000	0.000	0.000	0.000
257	A	241	ASP	-1	-0.951	-0.981	20.602	0.168	0.168	0.000	0.000	0.000	0.000
258	A	242	ASP	-1	-0.922	-0.946	17.198	0.145	0.145	0.000	0.000	0.000	0.000
259	A	243	LEU	0	-0.055	-0.020	14.796	0.015	0.015	0.000	0.000	0.000	0.000
260	A	244	ASP	-1	-0.805	-0.902	15.789	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	245	TYR	0	-0.053	-0.033	15.739	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	246	VAL	0	0.020	0.006	16.491	0.063	0.063	0.000	0.000	0.000	0.000
263	A	247	LEU	0	-0.021	-0.006	14.580	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	248	PRO	0	0.019	0.023	18.403	0.048	0.048	0.000	0.000	0.000	0.000
265	A	249	PRO	0	0.045	0.005	21.123	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	250	GLN	0	0.047	0.021	22.669	-0.043	-0.043	0.000	0.000	0.000	0.000
267	A	251	LEU	0	-0.003	0.001	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	252	SER	0	0.055	0.011	28.605	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	253	GLY	0	0.053	0.041	30.131	0.008	0.008	0.000	0.000	0.000	0.000
270	A	254	ARG	1	0.865	0.919	31.330	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	255	MET	0	-0.021	-0.003	29.371	0.011	0.011	0.000	0.000	0.000	0.000
272	A	256	THR	0	0.015	0.010	25.902	0.018	0.018	0.000	0.000	0.000	0.000
273	A	257	ALA	0	0.014	0.010	27.740	0.011	0.011	0.000	0.000	0.000	0.000
274	A	258	LEU	0	-0.011	0.002	30.044	0.006	0.006	0.000	0.000	0.000	0.000
275	A	259	ILE	0	0.011	-0.016	24.860	0.014	0.014	0.000	0.000	0.000	0.000
276	A	260	VAL	0	0.011	0.011	24.422	0.021	0.021	0.000	0.000	0.000	0.000
277	A	261	GLU	-1	-0.856	-0.932	26.327	0.170	0.170	0.000	0.000	0.000	0.000
278	A	262	ARG	1	0.872	0.919	27.520	-0.188	-0.188	0.000	0.000	0.000	0.000
279	A	263	LEU	0	-0.016	-0.003	21.497	0.020	0.020	0.000	0.000	0.000	0.000
280	A	264	LYS	1	0.746	0.892	24.029	-0.157	-0.157	0.000	0.000	0.000	0.000
281	A	265	LEU	0	0.033	0.010	19.762	0.021	0.021	0.000	0.000	0.000	0.000
282	A	266	PRO	0	-0.033	-0.007	23.513	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	267	GLN	0	0.022	0.007	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	268	ALA	0	-0.004	0.030	19.851	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	269	THR	0	-0.050	-0.033	20.782	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	270	GLU	-1	-0.851	-0.892	20.473	0.099	0.099	0.000	0.000	0.000	0.000
287	A	271	VAL	0	-0.060	-0.025	18.233	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	272	SER	0	-0.017	-0.064	21.000	0.031	0.031	0.000	0.000	0.000	0.000
289	A	273	CYS	0	-0.028	-0.012	23.622	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	274	VAL	0	0.025	0.037	25.378	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	275	ALA	0	-0.050	-0.037	27.725	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	276	GLU	-1	-0.863	-0.917	28.083	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	277	THR	0	0.004	0.002	26.223	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	278	GLY	0	0.059	0.034	29.322	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	279	ASN	0	-0.016	-0.023	27.062	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	280	ASN	0	0.030	0.016	25.027	0.012	0.012	0.000	0.000	0.000	0.000
297	A	281	GLY	0	0.041	0.019	25.600	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	282	ASN	0	-0.109	-0.071	21.751	0.035	0.035	0.000	0.000	0.000	0.000
299	A	283	GLY	0	0.027	0.019	20.725	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	284	ILE	0	-0.028	0.002	20.849	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	285	VAL	0	0.032	0.007	15.264	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	286	PHE	0	0.018	0.018	14.867	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	287	LEU	0	0.026	0.010	17.628	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	288	GLN	0	-0.077	-0.052	17.899	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	289	LEU	0	-0.008	-0.007	11.952	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	290	GLU	-1	-0.837	-0.895	15.277	-0.210	-0.210	0.000	0.000	0.000	0.000
307	A	291	ARG	1	0.827	0.892	17.564	0.016	0.016	0.000	0.000	0.000	0.000
308	A	292	ALA	0	-0.013	-0.015	14.884	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	293	LEU	0	-0.009	-0.017	10.735	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	294	ALA	0	-0.023	0.010	14.584	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	295	ARG	1	0.871	0.932	17.224	0.078	0.078	0.000	0.000	0.000	0.000
312	A	296	LEU	0	-0.041	0.003	10.440	0.016	0.016	0.000	0.000	0.000	0.000
313	A	297	ALA	0	0.029	0.016	13.549	-0.091	-0.091	0.000	0.000	0.000	0.000
314	A	298	GLY	0	-0.003	-0.015	11.176	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	299	GLY	0	-0.030	-0.026	10.449	0.072	0.072	0.000	0.000	0.000	0.000
316	A	300	GLN	0	0.020	0.037	11.726	0.095	0.095	0.000	0.000	0.000	0.000
317	A	301	ARG	1	0.919	0.967	11.138	-0.361	-0.361	0.000	0.000	0.000	0.000
318	A	302	ALA	0	0.011	0.001	11.580	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	303	LEU	0	0.008	0.011	11.849	0.144	0.144	0.000	0.000	0.000	0.000
320	A	304	GLY	0	-0.006	0.003	13.644	-0.112	-0.112	0.000	0.000	0.000	0.000
321	A	305	VAL	0	-0.025	-0.011	15.275	0.093	0.093	0.000	0.000	0.000	0.000
322	A	306	SER	0	-0.035	-0.018	17.958	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	307	ILE	0	0.008	0.014	19.988	0.043	0.043	0.000	0.000	0.000	0.000
324	A	308	GLU	-1	-0.741	-0.815	23.096	0.217	0.217	0.000	0.000	0.000	0.000
325	A	309	SER	0	-0.004	-0.006	25.034	0.012	0.012	0.000	0.000	0.000	0.000
326	A	310	SER	0	-0.023	-0.025	27.220	0.001	0.001	0.000	0.000	0.000	0.000
327	A	311	LYS	1	0.917	0.955	27.867	-0.233	-0.233	0.000	0.000	0.000	0.000
328	A	312	TRP	0	-0.014	-0.024	26.936	0.021	0.021	0.000	0.000	0.000	0.000
329	A	313	ILE	0	0.017	0.010	20.818	0.025	0.025	0.000	0.000	0.000	0.000
330	A	314	LYS	1	0.878	0.947	20.234	-0.525	-0.525	0.000	0.000	0.000	0.000
331	A	315	SER	0	-0.007	-0.030	16.518	0.033	0.033	0.000	0.000	0.000	0.000
332	A	316	GLY	0	0.081	0.031	15.119	-0.095	-0.095	0.000	0.000	0.000	0.000
333	A	317	PHE	0	-0.028	-0.014	9.958	0.118	0.118	0.000	0.000	0.000	0.000
334	A	318	ALA	0	0.036	0.036	9.031	-0.191	-0.191	0.000	0.000	0.000	0.000
335	A	319	LEU	0	-0.017	-0.021	7.380	0.255	0.255	0.000	0.000	0.000	0.000
336	A	320	GLU	-1	-0.823	-0.908	6.454	0.511	0.511	0.000	0.000	0.000	0.000
337	A	321	GLY	0	0.009	0.020	6.791	-0.325	-0.325	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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