FMO DATABASE

FMODB ID: R5ZK8

Calculation Name: 1J5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY59

Base Structure: X-ray

Registration Date: 2023-06-20

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4271912.284873
FMO2-HF: Nuclear repulsion	4156728.258597
FMO2-HF: Total energy	-115184.026275
FMO2-MP2: Total energy	-115523.298006

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.
-26.729	-25.023	18.419	-8.01	-12.112	0

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 : 0.012 / q_NPA : -0.002

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	LEU	0	0.043	0.026	2.938	-0.209	1.546	0.199	-0.914	-1.040	-0.003
4	A	4	GLN	0	-0.039	-0.026	5.252	-0.098	0.042	-0.001	-0.005	-0.133	0.000
5	A	5	ASP	-1	-0.842	-0.938	3.162	6.388	7.282	0.250	-0.427	-0.717	0.003
6	A	6	VAL	0	-0.026	-0.009	1.814	0.463	-0.510	4.634	-1.555	-2.106	-0.007
7	A	7	ILE	0	0.004	0.001	3.565	-0.250	-0.041	0.015	-0.056	-0.168	-0.001
8	A	8	MET	0	-0.052	-0.011	6.892	-0.495	-0.495	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.977	0.987	2.393	-21.139	-25.492	10.249	-2.850	-3.046	0.027
10	A	10	LEU	0	0.032	0.024	7.435	-0.575	-0.575	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.000	0.004	9.302	-0.393	-0.393	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.897	-0.949	10.449	2.142	2.142	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.006	-0.003	10.472	-0.258	-0.258	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.067	0.018	12.503	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.010	0.013	15.005	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.098	-0.058	14.865	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.797	0.894	14.989	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.042	-0.025	18.628	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.079	-0.023	18.093	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.006	0.002	19.652	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.013	-0.016	15.285	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.877	-0.941	18.642	0.245	0.245	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.064	-0.034	17.545	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.024	-0.009	16.604	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.054	-0.058	19.458	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.925	-0.962	22.628	0.131	0.131	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.053	-0.001	24.734	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.947	-0.970	24.677	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.003	-0.004	22.243	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.021	0.013	23.097	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.024	-0.003	20.612	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.056	0.021	19.674	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.040	-0.042	20.523	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.043	-0.037	23.738	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.094	0.088	21.153	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.029	0.019	24.663	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.018	0.006	23.447	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.030	-0.004	22.528	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.007	0.014	25.221	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.034	-0.008	28.581	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.000	0.014	27.366	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.014	-0.035	27.100	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.049	-0.023	29.006	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.911	0.980	29.145	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.911	0.959	32.794	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.010	0.006	33.613	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.014	-0.019	28.720	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.022	-0.021	25.299	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.873	0.937	22.050	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	0.015	20.755	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.037	0.018	15.435	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.014	0.007	15.645	0.034	0.034	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.037	0.027	11.707	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.029	0.000	14.491	0.042	0.042	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.032	-0.004	16.646	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.041	-0.022	17.660	0.026	0.026	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.879	0.947	19.987	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.843	0.898	20.956	0.262	0.262	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.014	0.012	24.522	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.029	-0.019	27.083	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.789	-0.867	21.838	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.022	-0.030	24.756	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.899	0.918	25.712	0.147	0.147	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.004	0.010	23.425	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.015	0.000	28.268	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.893	-0.921	26.565	-0.279	-0.279	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.031	0.000	20.179	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.006	0.002	20.404	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.007	0.000	16.565	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.793	0.948	18.297	0.283	0.283	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.018	0.005	15.360	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.069	-0.055	19.869	0.036	0.036	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.908	0.940	17.456	0.074	0.074	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.004	0.021	14.440	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.029	-0.021	11.700	0.126	0.126	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.084	0.056	12.703	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.023	-0.036	10.835	0.087	0.087	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.022	-0.033	13.307	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.011	0.000	15.197	0.085	0.085	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.014	-0.004	17.885	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.022	-0.014	19.644	0.042	0.042	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.857	0.985	23.433	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.012	-0.049	27.219	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.023	-0.011	25.750	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.054	-0.006	21.877	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.937	-0.976	24.884	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.068	-0.038	22.249	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.056	0.021	20.892	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.012	0.000	18.988	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.815	-0.903	17.200	-0.153	-0.153	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	0.000	15.881	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.047	0.033	12.660	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.026	0.023	12.915	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.800	-0.872	11.244	0.193	0.193	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.053	-0.026	10.113	0.066	0.066	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.015	-0.007	8.413	0.114	0.114	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.774	-0.884	6.692	-0.980	-0.980	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.087	-0.033	6.088	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.079	-0.042	3.955	0.874	1.310	0.002	-0.070	-0.368	0.000
100	A	100	GLY	0	-0.041	-0.013	2.581	-5.035	-4.073	2.242	-1.335	-1.869	-0.015
101	A	101	ILE	0	-0.036	-0.020	3.436	-0.112	-0.232	0.012	0.299	-0.191	0.000
102	A	102	ASN	0	-0.044	-0.024	6.589	0.596	0.596	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.019	-0.016	9.678	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.760	0.888	11.740	0.662	0.662	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.910	-0.952	9.887	-1.107	-1.107	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.037	0.044	6.504	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.880	-0.927	12.051	-0.640	-0.640	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.026	0.019	11.139	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.898	0.961	15.158	0.639	0.639	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.007	0.004	17.502	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.044	-0.019	20.582	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.971	-0.986	23.497	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.802	-0.909	25.241	-0.231	-0.231	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.118	-0.059	27.247	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	TRP	0	0.056	0.047	23.918	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.900	-0.966	27.487	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.028	-0.010	27.234	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.066	0.018	29.417	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.029	-0.027	30.624	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.060	0.034	27.411	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.037	-0.029	31.763	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.037	-0.015	29.659	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.049	0.033	30.069	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.007	-0.011	28.757	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.003	0.018	28.798	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.020	0.010	25.169	0.017	0.017	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.013	0.000	21.615	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.799	-0.860	20.494	-0.362	-0.362	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.043	-0.035	15.155	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.107	-0.086	16.669	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.011	-0.013	8.874	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.888	-0.959	12.942	-1.292	-1.292	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.052	-0.021	14.733	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.031	-0.013	12.723	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.874	-0.903	15.346	-0.529	-0.529	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.005	11.137	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.016	-0.021	13.659	0.032	0.032	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.012	0.017	15.994	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.015	-0.024	18.373	0.044	0.044	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.022	-0.006	20.736	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.001	0.012	23.984	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.049	-0.034	24.756	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.001	-0.013	28.791	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.058	-0.034	31.844	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.048	0.040	29.098	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.019	32.013	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.077	-0.051	34.399	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.074	-0.033	35.804	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.033	0.017	35.104	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.044	-0.008	33.173	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.913	0.941	35.104	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.912	-0.947	31.854	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.042	0.019	28.682	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.040	-0.008	26.945	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.016	0.019	21.217	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.770	-0.874	20.570	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.029	-0.003	15.850	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.013	-0.005	16.071	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.029	-0.008	10.684	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.023	0.021	12.681	0.110	0.110	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.043	-0.039	7.685	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.730	-0.836	8.071	-0.829	-0.829	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.830	0.895	9.330	0.384	0.384	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.039	0.024	5.651	-0.201	-0.201	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.021	-0.010	4.659	-0.825	-0.758	-0.001	-0.007	-0.058	0.000
166	A	166	MET	0	-0.034	-0.014	5.584	-0.556	-0.556	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.031	-0.031	7.370	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.024	-0.016	2.555	-2.357	-0.359	0.818	-0.817	-1.998	-0.005
169	A	169	GLN	0	-0.086	-0.053	4.155	0.071	0.762	0.000	-0.273	-0.418	0.001
170	A	170	GLY	0	0.003	0.019	6.053	0.575	0.575	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.077	-0.024	9.078	0.380	0.380	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.853	-0.934	11.252	-0.945	-0.945	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.041	-0.028	14.266	0.149	0.149	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.091	0.026	12.098	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.053	-0.040	12.570	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.888	-0.956	12.861	-0.599	-0.599	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.027	0.001	7.349	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.014	-0.003	6.815	0.254	0.254	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.016	-0.008	7.008	-0.524	-0.524	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.018	-0.020	7.627	0.285	0.285	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.877	-0.922	9.264	0.655	0.655	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.072	-0.048	10.227	-0.101	-0.101	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.010	0.020	12.322	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.905	0.974	11.511	0.656	0.656	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.036	-0.062	11.589	0.154	0.154	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.001	-0.014	13.466	0.088	0.088	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.867	-0.919	16.134	-0.159	-0.159	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.081	-0.029	15.489	0.055	0.055	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.000	-0.028	14.513	0.050	0.050	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.011	0.039	18.843	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.833	-0.921	20.747	-0.143	-0.143	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.045	-0.014	20.985	0.038	0.038	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.774	-0.885	19.867	-0.211	-0.211	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.880	0.950	22.867	0.220	0.220	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.874	-0.939	26.003	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.001	-0.015	24.783	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.035	-0.014	25.579	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.035	0.035	27.872	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.029	-0.001	29.786	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.030	-0.053	26.378	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.031	-0.028	27.660	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.957	-0.990	32.948	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.913	-0.961	34.527	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.053	0.014	33.563	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.021	-0.008	35.586	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.083	0.033	38.571	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.011	0.009	39.997	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.064	-0.035	38.538	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.043	0.023	35.017	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.008	-0.003	38.855	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.919	0.974	41.614	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.018	-0.032	37.810	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.004	0.006	36.342	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.799	-0.899	39.482	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.912	-0.950	42.067	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.017	-0.018	35.876	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.756	-0.854	39.861	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.919	0.959	41.172	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.829	-0.877	40.815	0.032	0.032	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.021	0.009	37.808	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.032	0.004	40.493	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.809	0.884	43.684	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.036	-0.029	39.977	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.009	0.001	39.694	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.837	-0.919	41.915	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.806	0.917	44.906	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.034	0.006	42.793	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.023	0.001	40.279	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.052	0.001	34.530	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.028	0.032	32.030	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.024	0.005	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.015	0.001	36.297	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.002	-0.042	28.321	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.764	-0.863	30.945	0.068	0.068	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.058	-0.042	32.900	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.039	-0.006	32.965	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.011	0.013	27.748	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.928	0.944	30.835	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.047	0.006	32.922	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.019	-0.012	29.534	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.034	0.016	27.626	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.015	-0.023	30.473	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.045	-0.030	32.699	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.017	-0.001	28.428	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.014	0.022	29.817	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.003	0.003	32.337	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.874	-0.932	32.717	-0.123	-0.123	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.024	0.013	30.485	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.797	0.913	32.450	0.076	0.076	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.106	-0.035	35.584	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.002	0.004	37.564	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.008	-0.005	36.747	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.012	-0.014	40.668	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.071	0.023	40.672	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.001	0.005	42.127	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.112	0.074	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.915	0.943	32.973	0.120	0.120	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.016	0.000	38.332	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.053	-0.041	40.291	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.010	0.005	37.606	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.023	0.019	34.638	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.917	0.952	36.876	0.064	0.064	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.712	0.821	39.783	0.030	0.030	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.033	0.011	33.445	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.023	0.033	35.811	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.072	-0.043	36.781	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.022	0.001	37.278	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.054	0.030	34.001	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.885	0.933	35.818	0.031	0.031	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.790	0.915	38.321	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.033	0.008	35.807	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.019	0.024	35.347	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.909	0.959	36.622	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.023	0.024	40.163	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.010	-0.010	33.936	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.022	-0.023	36.802	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.948	-0.982	39.380	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.023	-0.018	40.000	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.072	-0.010	35.702	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.060	-0.042	39.614	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.023	0.031	42.635	-0.003	-0.003	0.000	0.000	0.000	0.000

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