FMO DATABASE

FMODB ID: 2N94R

Calculation Name: 5F42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F42

Chain ID: A

ChEMBL ID:

UniProt ID: A0Q7Y0

Base Structure: X-ray

Registration Date: 2023-09-23

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3485278.803541
FMO2-HF: Nuclear repulsion	3379215.156025
FMO2-HF: Total energy	-106063.647516
FMO2-MP2: Total energy	-106369.266177

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.
-8.83	-6.679	8.253	-4.677	-5.726	-0.016

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 : 0.039 / q_NPA : 0.019

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	HIS	0	0.002	0.006	3.796	-1.094	1.422	-0.013	-1.192	-1.311	0.007
4	A	4	SER	0	0.050	0.008	4.975	0.169	0.268	-0.001	-0.003	-0.094	0.000
5	A	5	LEU	0	-0.063	-0.033	7.401	0.215	0.215	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.047	-0.002	8.346	0.159	0.159	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.006	0.003	9.992	0.087	0.087	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.017	0.001	8.670	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.020	0.039	12.005	0.109	0.109	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.885	-0.956	13.452	-0.702	-0.702	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.094	-0.057	14.479	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.029	-0.003	12.003	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.910	0.948	11.540	0.621	0.621	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.023	0.005	5.384	0.036	0.036	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.001	0.009	7.313	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.864	-0.938	5.005	-1.552	-1.542	-0.001	-0.003	-0.006	0.000
17	A	17	SER	0	-0.033	-0.015	3.336	-0.526	0.126	0.024	-0.255	-0.421	-0.002
18	A	18	ALA	0	-0.032	0.001	4.162	0.276	0.544	0.000	-0.121	-0.146	0.000
19	A	19	ILE	0	-0.016	0.001	1.988	-8.417	-10.066	8.230	-3.216	-3.365	-0.021
20	A	20	ILE	0	-0.004	0.000	3.278	2.703	2.958	0.014	0.113	-0.383	0.000
21	A	21	GLY	0	0.062	0.023	5.756	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.033	-0.015	7.641	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.005	-0.036	9.778	0.125	0.125	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.056	0.011	9.827	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.005	0.010	12.331	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.024	-0.015	10.225	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.057	0.028	13.718	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.901	0.929	15.802	0.430	0.430	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.016	-0.013	17.343	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	0.042	12.609	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.033	-0.011	12.854	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.009	-0.009	8.289	0.061	0.061	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.017	0.008	9.325	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.933	-0.989	8.116	-0.687	-0.687	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.010	-0.024	7.132	0.233	0.233	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.046	-0.005	7.778	0.287	0.287	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.857	-0.915	6.355	-1.415	-1.415	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.015	-0.010	7.161	0.519	0.519	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.882	0.942	8.266	0.281	0.281	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.028	-0.006	9.616	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.006	0.009	11.828	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.006	0.001	12.215	0.098	0.098	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.001	0.011	14.011	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.042	-0.022	12.655	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.063	0.022	15.890	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.849	-0.941	17.990	-0.627	-0.627	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.052	-0.026	18.980	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.000	0.034	16.404	0.038	0.038	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.001	-0.002	15.894	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.015	-0.009	12.635	0.060	0.060	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.057	0.040	13.164	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.933	0.968	11.619	0.081	0.081	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.017	-0.015	11.206	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.014	0.001	11.790	0.202	0.202	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.872	0.930	10.473	0.245	0.245	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	-0.003	11.602	0.145	0.145	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.048	-0.040	12.332	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.110	0.054	14.808	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.012	-0.037	15.698	0.089	0.089	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.026	0.026	16.371	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.034	-0.013	17.263	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.022	-0.018	15.824	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.015	-0.007	18.442	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.903	-0.922	20.680	-0.476	-0.476	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.912	-0.973	22.854	-0.339	-0.339	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.057	-0.028	26.606	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.019	0.003	29.044	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.825	-0.943	31.875	-0.187	-0.187	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.010	0.002	34.661	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.101	-0.059	36.797	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.006	0.016	28.269	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.952	0.973	33.891	0.182	0.182	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.001	0.997	28.597	0.297	0.297	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.036	-0.022	30.492	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.892	-0.933	31.282	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.060	-0.029	23.927	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.006	-0.017	25.736	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.020	-0.023	20.792	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.010	0.014	19.700	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.017	-0.005	19.591	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.025	-0.020	16.785	0.039	0.039	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.020	0.023	17.348	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.830	-0.928	15.950	-0.492	-0.492	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.053	-0.045	15.534	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.009	0.003	16.452	0.104	0.104	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.018	-0.008	15.755	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.011	0.007	16.341	0.045	0.045	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.879	0.939	16.772	0.200	0.200	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.829	-0.929	18.388	-0.330	-0.330	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.058	-0.035	19.841	0.039	0.039	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.008	0.036	20.230	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.020	-0.010	21.217	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.007	0.001	19.826	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.077	0.042	22.298	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.075	0.056	24.567	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.027	-0.009	25.121	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.055	-0.073	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.059	0.013	31.547	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.815	0.931	33.820	0.200	0.200	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.897	-0.941	33.115	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.006	-0.008	29.422	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.049	0.034	29.209	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.047	-0.025	24.589	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.031	-0.025	24.542	0.033	0.033	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.061	-0.025	23.445	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.017	-0.003	21.029	0.026	0.026	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.023	0.027	21.509	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.041	0.017	20.476	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.006	-0.018	20.084	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.001	0.009	21.088	0.059	0.059	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.013	-0.001	20.595	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.014	0.006	20.844	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.008	0.002	21.210	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	CYS	0	0.006	0.007	22.222	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.001	-0.017	23.799	0.032	0.032	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.044	0.011	24.420	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.051	-0.020	24.820	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.003	-0.008	23.550	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.074	0.033	26.453	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.846	0.918	28.361	0.227	0.227	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.727	-0.822	28.481	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.085	-0.004	27.973	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.955	0.980	27.924	0.168	0.168	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.023	-0.014	25.216	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.038	0.024	25.969	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.030	-0.003	24.934	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.018	-0.017	24.684	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.041	0.001	25.828	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.057	-0.025	25.424	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.012	0.004	25.692	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.028	-0.012	26.243	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.044	-0.001	26.555	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.048	0.023	27.812	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.039	0.008	28.924	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.015	0.010	29.290	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.065	-0.040	28.680	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.057	0.028	30.982	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.017	32.076	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.033	-0.047	32.343	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.010	0.003	32.252	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.067	-0.030	31.479	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.007	-0.002	29.758	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.788	-0.893	30.317	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.835	-0.933	29.290	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.047	-0.043	29.401	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.047	0.003	30.815	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.034	-0.019	30.463	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.012	0.010	30.978	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.007	-0.020	31.135	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.021	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.008	-0.011	32.100	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.021	0.017	33.628	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.035	0.030	33.715	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.019	-0.008	34.412	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.017	0.001	35.730	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.028	0.000	36.137	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.009	0.006	36.509	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.065	0.002	37.600	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.819	0.902	35.969	0.118	0.118	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.019	-0.010	34.531	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.051	0.027	35.054	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.986	0.983	33.939	0.107	0.107	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.009	34.169	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.004	0.032	35.553	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.024	-0.015	34.777	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.009	0.004	35.715	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.024	0.005	36.037	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.027	-0.009	35.704	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.029	-0.007	36.557	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.010	0.016	38.244	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.009	0.001	38.372	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.000	-0.012	37.980	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.022	-0.005	39.672	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.835	0.925	42.325	0.089	0.089	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.722	-0.847	40.629	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.021	-0.014	39.091	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.006	0.003	39.946	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.045	0.024	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.050	-0.053	38.814	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.017	0.001	40.317	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.019	0.019	39.935	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.002	0.005	40.214	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.040	0.007	40.762	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.058	0.031	41.676	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.029	0.014	43.406	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.014	-0.032	45.540	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.017	44.491	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.019	0.010	43.924	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.050	-0.045	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.040	0.026	44.324	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.028	-0.016	45.140	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.034	-0.008	44.707	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.013	0.010	45.768	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.020	-0.023	43.010	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.014	-0.002	36.154	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.026	-0.059	39.868	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.833	-0.912	37.205	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.018	0.006	35.647	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.017	-0.017	36.089	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.973	0.977	38.498	0.034	0.034	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.877	0.944	33.261	0.040	0.040	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.853	0.939	32.446	0.090	0.090	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.006	0.020	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.019	0.000	36.553	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.028	0.016	40.543	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.014	-0.016	43.972	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.878	-0.939	47.217	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.851	-0.926	41.997	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.061	-0.024	42.831	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.923	0.966	45.785	0.028	0.028	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.942	0.973	47.898	0.035	0.035	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.046	0.030	42.384	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.894	0.945	46.589	0.042	0.042	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.842	-0.901	48.860	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.064	0.036	47.520	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.012	0.011	46.829	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.916	0.952	49.384	0.037	0.037	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.024	-0.010	52.468	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.009	0.000	47.421	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.051	-0.035	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.849	0.911	52.073	0.052	0.052	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.823	0.898	55.884	0.044	0.044	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.092	0.066	58.139	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.057	-0.009	56.692	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.035	0.020	56.746	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.020	-0.020	50.094	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.955	0.985	53.462	0.052	0.052	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.820	-0.927	55.519	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.005	-0.001	52.987	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.012	-0.013	47.692	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.875	-0.938	51.944	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.005	-0.002	54.252	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.022	-0.020	48.111	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.878	0.941	49.447	0.063	0.063	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.918	-0.948	50.910	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.017	-0.007	51.049	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.042	-0.028	46.881	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.852	0.948	47.893	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.911	-0.943	49.766	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.904	-0.956	47.557	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	241	LYS	1	1.057	1.005	41.006	0.046	0.046	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.023	-0.002	40.976	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.026	-0.016	42.396	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.887	-0.940	40.116	-0.092	-0.092	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.020	0.009	38.867	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.028	-0.027	40.747	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.010	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.813	-0.886	38.305	-0.116	-0.116	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.035	-0.009	39.012	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.026	-0.032	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.033	-0.011	45.107	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.056	-0.035	41.193	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.070	-0.035	42.348	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.962	0.987	36.144	0.156	0.156	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.864	0.924	40.924	0.130	0.130	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.011	0.007	44.392	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.017	0.011	44.551	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.010	-0.001	43.197	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.903	0.947	46.112	0.076	0.076	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.758	-0.892	49.106	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.060	-0.039	50.693	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.028	0.018	53.937	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.009	0.005	54.592	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.008	-0.002	56.232	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.008	0.009	58.611	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.049	-0.026	55.499	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.916	-0.953	58.536	-0.042	-0.042	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.929	0.939	59.482	0.038	0.038	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.001	-0.006	61.915	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.015	0.033	62.240	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.035	-0.019	61.958	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.060	-0.015	64.057	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.012	0.002	66.793	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.963	-0.971	69.518	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.031	-0.016	70.816	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.010	-0.001	68.093	-0.001	-0.001	0.000	0.000	0.000	0.000

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