FMO DATABASE

FMODB ID: Z6LNN

Calculation Name: 1YPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q81JJ9

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4112672.501571
FMO2-HF: Nuclear repulsion	3998270.67828
FMO2-HF: Total energy	-114401.823291
FMO2-MP2: Total energy	-114733.210127

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
4.047	5.594	-0.018	-0.612	-0.918	0.001

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	5	PHE	0	0.005	-0.002	3.842	0.383	1.930	-0.018	-0.612	-0.918	0.001
4	A	6	ASP	-1	-0.771	-0.899	6.739	-0.625	-0.625	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.009	-0.025	10.465	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.768	-0.872	12.852	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.803	-0.877	9.120	0.217	0.217	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.043	-0.006	8.479	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.018	-0.006	11.816	0.144	0.144	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.003	-0.010	14.207	-0.130	-0.130	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.028	-0.009	14.976	0.113	0.113	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.018	-0.008	18.339	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.007	0.015	22.024	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.925	0.955	23.715	0.288	0.288	0.000	0.000	0.000	0.000
15	A	17	CYS	0	0.027	0.021	27.522	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.052	-0.029	29.485	0.019	0.019	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.002	0.020	31.033	0.007	0.007	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.064	-0.042	33.599	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.002	-0.005	35.723	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.940	0.969	31.008	0.205	0.205	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.011	-0.002	32.953	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.858	-0.935	34.330	-0.217	-0.217	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.104	-0.032	29.387	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.812	-0.869	30.540	-0.284	-0.284	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.005	-0.023	27.656	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.086	-0.070	27.847	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.039	-0.011	24.198	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.021	-0.009	27.313	0.037	0.037	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.005	0.017	24.776	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.029	0.021	27.871	0.027	0.027	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.819	0.893	29.993	0.188	0.188	0.000	0.000	0.000	0.000
32	A	34	HIS	1	0.904	0.965	32.167	0.213	0.213	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.923	0.975	31.307	0.257	0.257	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.001	-0.008	29.673	0.017	0.017	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.951	0.978	30.754	0.161	0.161	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.040	0.024	27.555	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.032	-0.007	22.980	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.014	-0.018	23.466	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.008	0.008	24.769	0.018	0.018	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.049	0.030	26.127	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.012	-0.011	26.314	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.005	0.006	27.190	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.047	-0.041	26.055	0.017	0.017	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.050	0.015	31.390	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.029	-0.013	31.675	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.091	-0.032	29.526	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.003	0.005	32.612	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.767	-0.908	34.665	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.794	-0.900	38.198	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.899	0.961	40.637	0.065	0.065	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.040	0.019	35.218	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.004	-0.009	36.441	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.056	-0.026	37.456	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.049	-0.046	36.558	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.012	-0.010	33.039	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.019	-0.010	36.567	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.877	-0.935	37.772	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.078	-0.029	38.031	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.042	-0.024	35.802	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.021	-0.002	31.626	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.006	-0.009	26.972	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.008	-0.023	31.014	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.000	0.006	27.223	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	MET	0	0.002	0.034	31.366	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.026	0.025	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.819	0.896	29.928	0.085	0.085	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.011	-0.007	35.350	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.012	0.000	37.019	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.018	0.016	38.138	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.805	-0.918	39.817	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.813	0.898	42.083	0.058	0.058	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.739	0.840	35.713	0.080	0.080	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.039	0.029	40.936	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.021	0.009	43.479	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.004	0.008	37.843	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.011	-0.012	38.845	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.874	0.924	41.893	0.071	0.071	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.887	-0.952	45.394	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.045	-0.010	39.055	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.024	-0.036	39.940	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.090	-0.035	43.841	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.834	0.908	44.935	0.101	0.101	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.006	0.007	44.563	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.053	-0.020	40.520	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.013	-0.010	34.611	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.009	0.031	37.869	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.048	-0.041	31.728	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.016	0.004	33.864	0.008	0.008	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.029	-0.002	31.021	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.027	-0.023	31.274	0.014	0.014	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.001	-0.013	30.693	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.012	-0.027	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.808	0.891	32.084	0.036	0.036	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.878	-0.937	35.292	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.746	-0.870	38.327	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.759	-0.842	34.714	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.015	-0.021	33.014	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.834	-0.903	38.317	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.033	-0.010	37.219	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.018	-0.005	35.933	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.025	-0.015	39.319	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.002	-0.013	42.393	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.018	-0.003	39.006	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.005	-0.001	41.783	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.072	-0.025	43.449	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.893	-0.942	46.460	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.039	-0.005	45.046	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.008	0.007	42.862	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.005	-0.008	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.000	0.024	36.270	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.766	-0.883	35.222	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.048	-0.042	29.694	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.023	0.019	31.449	0.016	0.016	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.002	0.001	26.311	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.001	0.008	26.913	0.021	0.021	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.843	-0.926	26.050	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.000	0.012	24.924	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.030	-0.008	23.346	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.007	-0.006	18.778	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.041	0.018	21.043	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.050	-0.038	17.748	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.023	0.008	20.581	0.040	0.040	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.074	0.013	24.073	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.002	0.021	27.111	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.027	0.014	24.217	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.026	0.021	23.316	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.055	-0.043	27.111	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	MET	0	0.020	0.032	29.956	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.016	-0.004	25.098	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.016	0.001	29.728	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.084	-0.024	32.087	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.055	0.015	31.425	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.832	0.903	30.431	0.220	0.220	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.835	0.918	34.219	0.112	0.112	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.037	-0.020	37.462	0.009	0.009	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.000	0.005	36.777	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.002	0.003	36.023	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.841	-0.914	35.451	-0.188	-0.188	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.047	-0.021	34.042	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.035	-0.019	26.160	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.007	-0.016	27.688	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.022	-0.004	23.860	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.026	0.001	23.615	0.030	0.030	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.015	0.023	21.187	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.041	-0.019	19.357	0.030	0.030	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.014	-0.012	16.089	0.047	0.047	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.015	-0.013	13.415	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.031	-0.021	10.914	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.046	0.021	9.160	0.064	0.064	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.839	-0.917	12.190	-0.317	-0.317	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.018	0.015	14.754	0.045	0.045	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.012	-0.007	14.707	0.034	0.034	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.900	0.948	15.676	0.742	0.742	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.872	-0.919	18.092	-0.131	-0.131	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.014	-0.004	20.075	0.031	0.031	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.806	-0.880	19.053	-0.571	-0.571	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.027	-0.018	21.262	0.017	0.017	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.041	-0.006	23.982	0.023	0.023	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.002	-0.002	25.777	0.022	0.022	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.045	-0.009	23.656	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.787	-0.878	25.140	-0.279	-0.279	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.007	-0.008	22.502	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.013	0.012	18.526	0.015	0.015	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.818	0.896	19.890	0.199	0.199	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.031	0.007	13.338	0.038	0.038	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.014	0.014	15.492	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.019	0.007	15.602	0.055	0.055	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.030	0.005	16.560	0.067	0.067	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.030	0.026	16.048	0.076	0.076	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.031	0.007	16.623	0.020	0.020	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.811	0.877	13.385	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.004	-0.006	17.881	0.083	0.083	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.056	0.016	19.431	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.069	0.010	21.940	0.041	0.041	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.057	0.032	19.959	0.025	0.025	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.964	1.000	15.324	-0.477	-0.477	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.060	-0.032	19.000	0.058	0.058	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.920	0.952	21.553	-0.192	-0.192	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.028	-0.025	20.651	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.021	0.026	17.849	0.018	0.018	0.000	0.000	0.000	0.000
181	A	183	PHE	0	-0.018	-0.003	15.893	0.105	0.105	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.009	-0.010	14.632	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.030	-0.035	11.585	0.160	0.160	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.031	0.025	13.023	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.096	-0.066	12.781	0.175	0.175	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.031	-0.008	6.579	0.228	0.228	0.000	0.000	0.000	0.000
187	A	189	GLN	0	0.091	0.063	9.643	-0.383	-0.383	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.024	-0.006	10.305	-0.212	-0.212	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.004	0.008	5.201	-0.384	-0.384	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.014	0.002	6.773	-0.628	-0.628	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.007	0.008	8.816	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.949	0.978	5.762	3.919	3.919	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.061	-0.030	5.805	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	CYS	0	-0.024	-0.014	7.515	0.347	0.347	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.034	0.014	11.130	0.164	0.164	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.881	0.940	7.232	2.788	2.788	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.035	-0.007	11.383	0.132	0.132	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.022	0.013	13.350	0.152	0.152	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.036	-0.043	16.363	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.744	0.872	19.788	0.395	0.395	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.009	-0.005	19.453	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.042	0.030	14.830	0.019	0.019	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.003	-0.005	18.787	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.008	0.000	16.423	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.793	-0.888	17.740	-0.201	-0.201	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.045	0.017	18.689	0.031	0.031	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.042	-0.038	17.252	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.032	0.002	17.954	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.842	0.910	16.702	0.077	0.077	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.008	-0.004	20.101	0.022	0.022	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.081	0.014	22.029	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.007	0.011	20.829	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.780	-0.900	17.514	-0.465	-0.465	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.075	0.053	17.936	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.044	0.021	19.128	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.801	0.904	14.456	0.426	0.426	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.031	-0.003	14.413	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.011	0.013	15.315	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.810	0.917	12.905	1.281	1.281	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.077	-0.062	9.453	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.036	0.022	11.986	-0.128	-0.128	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.025	0.002	14.587	0.079	0.079	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.053	-0.026	17.134	0.019	0.019	0.000	0.000	0.000	0.000
224	A	226	MET	0	-0.010	0.012	20.784	0.040	0.040	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.006	-0.010	19.143	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.023	0.011	21.173	0.044	0.044	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.028	-0.016	22.039	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.053	0.019	24.416	0.019	0.019	0.000	0.000	0.000	0.000
229	A	231	SER	0	0.008	-0.012	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.006	-0.004	24.003	0.015	0.015	0.000	0.000	0.000	0.000
231	A	233	PHE	0	0.072	0.019	27.493	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.006	0.017	30.078	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.017	0.014	31.974	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	HIS	0	0.027	0.031	32.120	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.773	-0.870	36.988	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.826	-0.925	38.595	-0.092	-0.092	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.064	-0.018	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	PRO	0	-0.001	-0.009	36.335	0.007	0.007	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.015	0.002	38.437	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.958	-0.990	40.756	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.000	-0.029	41.766	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	ILE	0	-0.027	-0.006	40.859	0.003	0.003	0.000	0.000	0.000	0.000
243	A	268	ASN	0	0.024	0.006	48.853	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	VAL	0	-0.038	-0.025	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	270	GLU	-1	-0.940	-0.973	45.081	0.007	0.007	0.000	0.000	0.000	0.000
246	A	271	GLY	0	-0.007	0.006	42.144	0.001	0.001	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.840	0.919	41.509	0.053	0.053	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.830	0.899	38.511	0.009	0.009	0.000	0.000	0.000	0.000
249	A	274	MET	0	-0.070	-0.011	37.195	0.003	0.003	0.000	0.000	0.000	0.000
250	A	275	PHE	0	0.052	0.029	36.204	0.004	0.004	0.000	0.000	0.000	0.000
251	A	276	VAL	0	-0.084	-0.050	32.002	0.011	0.011	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.849	-0.899	33.975	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	278	HIS	0	-0.042	-0.032	36.212	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	279	LYS	1	0.850	0.940	29.978	0.091	0.091	0.000	0.000	0.000	0.000
255	A	280	GLY	0	-0.001	0.010	35.816	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	281	SER	0	-0.029	-0.043	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	282	LEU	0	0.037	-0.002	33.205	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.860	-0.901	35.175	-0.137	-0.137	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.856	-0.901	36.503	-0.118	-0.118	0.000	0.000	0.000	0.000
260	A	285	THR	0	-0.005	-0.029	31.127	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	286	LEU	0	-0.039	-0.020	30.799	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	287	ILE	0	0.033	0.020	32.094	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	288	GLU	-1	-0.916	-0.948	30.582	-0.173	-0.173	0.000	0.000	0.000	0.000
264	A	289	MET	0	-0.038	-0.024	26.870	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	290	GLU	-1	-0.884	-0.937	28.198	-0.251	-0.251	0.000	0.000	0.000	0.000
266	A	291	GLN	0	0.032	0.018	29.960	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	292	ASP	-1	-0.841	-0.910	26.527	-0.245	-0.245	0.000	0.000	0.000	0.000
268	A	293	LEU	0	-0.050	-0.028	23.236	-0.036	-0.036	0.000	0.000	0.000	0.000
269	A	294	GLN	0	0.009	-0.004	26.175	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	295	SER	0	-0.017	-0.007	27.214	0.003	0.003	0.000	0.000	0.000	0.000
271	A	296	SER	0	-0.083	-0.035	22.570	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	297	ILE	0	-0.037	-0.008	23.898	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	298	SER	0	0.006	-0.020	25.579	0.004	0.004	0.000	0.000	0.000	0.000
274	A	299	TYR	0	-0.046	-0.026	23.401	0.005	0.005	0.000	0.000	0.000	0.000
275	A	300	ALA	0	-0.019	-0.007	22.013	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.004	0.014	22.962	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	302	GLY	0	-0.023	-0.027	25.925	0.001	0.001	0.000	0.000	0.000	0.000
278	A	303	THR	0	0.041	0.021	27.072	0.010	0.010	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.944	0.960	25.992	0.448	0.448	0.000	0.000	0.000	0.000
280	A	305	LEU	0	0.097	0.059	22.742	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.850	-0.918	21.771	-0.574	-0.574	0.000	0.000	0.000	0.000
282	A	307	SER	0	-0.059	-0.028	21.204	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	308	ILE	0	0.049	0.017	18.120	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.792	0.883	16.790	0.644	0.644	0.000	0.000	0.000	0.000
285	A	310	THR	0	-0.025	-0.011	16.149	-0.110	-0.110	0.000	0.000	0.000	0.000
286	A	311	VAL	0	-0.009	0.027	16.307	0.021	0.021	0.000	0.000	0.000	0.000
287	A	312	ASP	-1	-0.859	-0.925	13.294	-1.298	-1.298	0.000	0.000	0.000	0.000
288	A	313	TYR	0	-0.046	-0.039	6.733	-0.167	-0.167	0.000	0.000	0.000	0.000
289	A	314	VAL	0	0.044	0.026	10.878	-0.043	-0.043	0.000	0.000	0.000	0.000
290	A	315	VAL	0	-0.004	-0.009	5.847	-0.119	-0.119	0.000	0.000	0.000	0.000
291	A	316	VAL	0	-0.028	-0.008	9.014	0.186	0.186	0.000	0.000	0.000	0.000
292	A	317	LYS	1	0.938	0.971	10.319	-0.359	-0.359	0.000	0.000	0.000	0.000
293	A	318	ASN	0	-0.041	-0.037	12.018	0.194	0.194	0.000	0.000	0.000	0.000
294	A	319	SER	0	0.051	0.002	12.080	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	320	ILE	0	-0.034	0.002	14.797	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)