FMO DATABASE

FMODB ID: GYY41

Calculation Name: 5HFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXT2

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4241611.98337
FMO2-HF: Nuclear repulsion	4127762.008247
FMO2-HF: Total energy	-113849.975123
FMO2-MP2: Total energy	-114184.287157

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.148	0.094	1.754	-1.537	-2.46	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.026

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	4	PHE	0	-0.012	-0.005	3.592	-1.594	0.391	0.008	-1.055	-0.939	0.003
4	A	5	ASP	-1	-0.725	-0.818	5.584	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.009	-0.019	9.282	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.049	0.023	10.884	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.024	0.002	11.893	0.096	0.096	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.844	-0.899	13.570	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.928	-0.988	15.693	-0.472	-0.472	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.040	-0.007	11.697	0.052	0.052	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.924	0.954	16.250	0.427	0.427	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.844	0.915	19.013	0.356	0.356	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.005	0.030	18.321	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.906	0.941	20.409	0.246	0.246	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.001	0.020	21.130	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.806	-0.866	23.629	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.834	0.912	25.915	0.176	0.176	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.044	-0.043	25.879	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.791	-0.879	29.561	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.779	-0.867	32.294	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.852	0.918	35.575	0.098	0.098	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.726	-0.836	38.395	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.034	0.007	31.252	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.779	-0.901	36.599	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.882	-0.934	38.671	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.010	-0.005	35.026	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.005	-0.015	32.357	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.936	-0.961	38.213	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.957	-0.973	41.589	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.065	-0.039	37.746	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.017	-0.018	37.535	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.076	0.044	41.342	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.928	-0.935	43.164	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.040	0.001	41.899	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.890	-0.936	43.465	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.860	0.953	45.849	0.062	0.062	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.013	0.017	46.398	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.018	0.001	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.009	-0.012	42.384	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.932	-0.975	45.851	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.023	0.018	44.443	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.005	0.007	45.328	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.000	-0.013	41.767	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.928	-0.962	45.025	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.919	0.975	44.811	0.025	0.025	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.018	-0.002	39.264	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.938	-0.952	44.690	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.002	-0.020	40.376	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.011	-0.001	40.750	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.044	-0.016	36.595	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.936	0.964	40.740	0.009	0.009	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.031	0.010	37.942	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.003	0.010	36.978	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.960	-0.974	40.460	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.013	-0.013	39.654	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.016	0.002	40.714	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.811	-0.928	40.321	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.021	-0.002	39.857	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.006	0.001	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.004	-0.006	36.953	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.009	0.014	42.075	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.021	0.013	39.559	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.001	-0.024	38.057	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.732	0.824	40.130	0.066	0.066	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.057	0.039	43.642	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.018	-0.001	40.183	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.868	0.935	42.082	0.042	0.042	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.005	0.018	36.692	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.911	0.951	37.872	0.041	0.041	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.005	0.000	35.894	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.078	-0.036	33.627	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.008	0.000	36.521	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.043	-0.009	34.043	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.057	0.020	37.850	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.017	0.011	38.224	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.890	0.936	40.195	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.015	-0.015	39.613	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.933	-0.959	44.213	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.955	-0.971	42.105	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.922	-0.963	46.215	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.827	0.910	44.970	0.048	0.048	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.038	0.025	40.317	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.003	0.025	36.706	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.038	-0.026	36.514	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.003	0.005	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.015	-0.001	32.444	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.018	-0.002	26.063	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.011	-0.029	27.167	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.018	0.003	25.442	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.013	-0.027	23.892	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.053	-0.042	19.775	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.087	0.035	21.144	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.011	0.009	24.016	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.043	0.005	26.851	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.867	0.962	28.546	0.039	0.039	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.016	-0.005	30.412	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.004	-0.001	31.261	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.050	0.017	32.558	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.023	-0.033	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.836	-0.902	28.480	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.063	-0.031	26.228	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.021	0.003	30.685	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.034	-0.013	26.650	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.063	0.019	27.114	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.023	0.013	31.733	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.042	-0.020	32.620	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.091	-0.031	28.703	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.014	0.008	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.031	-0.019	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.018	0.008	35.939	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.040	-0.007	31.772	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.031	0.016	34.397	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.009	0.004	30.416	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.002	-0.003	31.591	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.858	-0.939	31.036	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.068	-0.020	28.283	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	TYR	0	0.013	0.010	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	157	TYR	0	0.087	0.001	25.109	0.000	0.000	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.958	0.994	30.914	0.085	0.085	0.000	0.000	0.000	0.000
120	A	159	ARG	1	0.818	0.913	34.368	0.075	0.075	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.023	0.011	29.285	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	PHE	0	0.033	0.002	27.472	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	THR	0	0.000	0.001	32.635	0.002	0.002	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.804	-0.910	34.521	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	164	ALA	0	0.017	0.006	31.891	0.004	0.004	0.000	0.000	0.000	0.000
126	A	165	VAL	0	0.028	0.023	33.841	0.000	0.000	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.844	0.929	36.124	0.069	0.069	0.000	0.000	0.000	0.000
128	A	167	ALA	0	0.030	0.011	35.085	0.004	0.004	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.029	-0.002	34.898	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	GLU	-1	-0.883	-0.947	37.457	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	170	ALA	0	-0.002	0.004	39.794	0.004	0.004	0.000	0.000	0.000	0.000
132	A	171	ALA	0	0.006	0.011	37.867	0.004	0.004	0.000	0.000	0.000	0.000
133	A	172	ALA	0	-0.020	-0.020	39.994	0.003	0.003	0.000	0.000	0.000	0.000
134	A	173	SER	0	-0.094	-0.047	42.110	0.003	0.003	0.000	0.000	0.000	0.000
135	A	174	PHE	0	0.026	0.019	43.032	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	PRO	0	0.028	0.010	44.894	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	176	GLN	0	0.013	-0.001	44.232	0.000	0.000	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.014	0.004	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	178	ASP	-1	-0.852	-0.929	41.534	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	179	GLN	0	-0.021	-0.039	40.895	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	180	GLU	-1	-0.927	-0.953	40.958	-0.075	-0.075	0.000	0.000	0.000	0.000
142	A	181	ARG	1	0.822	0.914	37.561	0.059	0.059	0.000	0.000	0.000	0.000
143	A	182	ILE	0	0.025	0.028	35.810	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	VAL	0	-0.021	-0.014	30.249	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.027	0.002	29.837	0.005	0.005	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.037	0.001	26.357	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	186	GLY	0	0.016	0.006	24.469	0.013	0.013	0.000	0.000	0.000	0.000
148	A	187	GLY	0	0.060	0.041	20.286	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	188	SER	0	0.013	0.005	17.650	0.012	0.012	0.000	0.000	0.000	0.000
150	A	189	GLN	0	0.037	0.046	19.184	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.042	0.015	22.275	0.005	0.005	0.000	0.000	0.000	0.000
152	A	191	GLY	0	-0.005	0.016	21.713	0.010	0.010	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.043	0.003	22.351	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	193	ILE	0	-0.011	-0.008	23.613	0.009	0.009	0.000	0.000	0.000	0.000
155	A	194	ALA	0	-0.010	-0.008	25.868	0.009	0.009	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.016	0.012	23.410	0.005	0.005	0.000	0.000	0.000	0.000
157	A	196	ALA	0	0.022	0.038	26.808	0.007	0.007	0.000	0.000	0.000	0.000
158	A	197	VAL	0	-0.006	-0.008	29.482	0.010	0.010	0.000	0.000	0.000	0.000
159	A	198	SER	0	-0.098	-0.084	29.332	0.007	0.007	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.030	-0.018	31.528	0.004	0.004	0.000	0.000	0.000	0.000
161	A	200	LEU	0	-0.009	0.014	33.267	0.007	0.007	0.000	0.000	0.000	0.000
162	A	201	SER	0	-0.046	-0.014	35.276	0.010	0.010	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.857	0.909	37.072	0.077	0.077	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.908	0.951	39.398	0.069	0.069	0.000	0.000	0.000	0.000
165	A	204	ALA	0	0.023	0.026	34.008	0.002	0.002	0.000	0.000	0.000	0.000
166	A	205	LYS	1	0.943	0.974	35.643	0.081	0.081	0.000	0.000	0.000	0.000
167	A	206	ALA	0	-0.001	0.003	31.116	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	LEU	0	-0.016	0.000	26.023	0.003	0.003	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.033	-0.007	24.961	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	209	CYS	0	-0.008	-0.008	22.489	0.001	0.001	0.000	0.000	0.000	0.000
171	A	210	ASP	-1	-0.759	-0.852	18.468	-0.263	-0.263	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.052	-0.037	14.009	0.012	0.012	0.000	0.000	0.000	0.000
173	A	212	PRO	0	0.026	0.021	16.357	0.010	0.010	0.000	0.000	0.000	0.000
174	A	213	PHE	0	0.019	-0.020	17.839	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	214	LEU	0	-0.050	-0.014	19.262	0.016	0.016	0.000	0.000	0.000	0.000
176	A	215	CYS	0	-0.011	0.010	19.199	0.023	0.023	0.000	0.000	0.000	0.000
177	A	216	HIS	0	0.023	-0.010	18.552	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.067	0.025	19.268	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.952	0.973	19.584	0.205	0.205	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.863	0.955	13.419	0.712	0.712	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.027	0.003	14.976	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	221	VAL	0	-0.008	-0.011	14.590	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	222	GLN	0	-0.052	-0.018	15.477	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.042	-0.009	10.174	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	224	VAL	0	-0.066	-0.025	9.377	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	225	ASP	-1	-0.952	-0.963	11.208	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	226	THR	0	0.003	-0.029	10.710	0.101	0.101	0.000	0.000	0.000	0.000
188	A	227	HIS	0	-0.072	-0.010	13.545	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	PRO	0	0.081	0.008	15.697	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	229	TYR	0	0.060	0.015	15.339	0.048	0.048	0.000	0.000	0.000	0.000
191	A	230	ALA	0	0.024	0.017	16.101	0.019	0.019	0.000	0.000	0.000	0.000
192	A	231	GLU	-1	-0.927	-0.978	17.949	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	232	ILE	0	-0.011	0.006	20.854	0.018	0.018	0.000	0.000	0.000	0.000
194	A	233	THR	0	0.045	0.016	17.616	0.019	0.019	0.000	0.000	0.000	0.000
195	A	234	ASN	0	-0.005	-0.014	19.950	0.017	0.017	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.010	0.023	22.644	0.018	0.018	0.000	0.000	0.000	0.000
197	A	236	LEU	0	0.022	-0.005	22.798	0.012	0.012	0.000	0.000	0.000	0.000
198	A	237	LYS	1	0.902	0.954	18.650	0.139	0.139	0.000	0.000	0.000	0.000
199	A	238	THR	0	-0.059	-0.023	24.832	0.015	0.015	0.000	0.000	0.000	0.000
200	A	239	HIS	0	-0.088	-0.022	28.182	0.015	0.015	0.000	0.000	0.000	0.000
201	A	240	ARG	1	0.980	0.973	27.114	0.070	0.070	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.903	-0.941	29.447	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.932	0.964	30.318	0.083	0.083	0.000	0.000	0.000	0.000
204	A	243	GLU	-1	-0.902	-0.957	25.383	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.887	-0.933	28.526	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	245	ILE	0	0.041	0.006	30.821	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	246	VAL	0	0.016	0.028	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	PHE	0	0.017	-0.013	22.376	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.782	0.874	27.674	0.109	0.109	0.000	0.000	0.000	0.000
210	A	249	THR	0	-0.029	0.011	30.697	0.003	0.003	0.000	0.000	0.000	0.000
211	A	250	LEU	0	-0.025	-0.023	24.293	0.000	0.000	0.000	0.000	0.000	0.000
212	A	251	SER	0	-0.080	-0.053	27.778	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.041	-0.057	29.073	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	253	PHE	0	-0.042	-0.042	27.802	0.007	0.007	0.000	0.000	0.000	0.000
215	A	254	ASP	-1	-0.812	-0.890	24.119	-0.286	-0.286	0.000	0.000	0.000	0.000
216	A	255	GLY	0	0.061	0.006	24.214	0.011	0.011	0.000	0.000	0.000	0.000
217	A	256	VAL	0	-0.019	-0.027	22.749	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	ASN	0	-0.017	0.000	25.215	0.000	0.000	0.000	0.000	0.000	0.000
219	A	258	PHE	0	0.018	0.023	28.034	0.012	0.012	0.000	0.000	0.000	0.000
220	A	259	ALA	0	0.004	0.004	25.837	0.009	0.009	0.000	0.000	0.000	0.000
221	A	260	ALA	0	-0.028	-0.010	27.940	0.008	0.008	0.000	0.000	0.000	0.000
222	A	261	ARG	1	0.686	0.796	30.209	0.151	0.151	0.000	0.000	0.000	0.000
223	A	262	ALA	0	-0.003	0.021	30.076	0.011	0.011	0.000	0.000	0.000	0.000
224	A	263	LYS	1	0.920	0.954	32.087	0.134	0.134	0.000	0.000	0.000	0.000
225	A	264	ILE	0	-0.009	0.011	31.539	0.002	0.002	0.000	0.000	0.000	0.000
226	A	265	PRO	0	0.018	0.029	31.001	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	266	ALA	0	0.003	-0.001	26.480	0.002	0.002	0.000	0.000	0.000	0.000
228	A	267	LEU	0	-0.037	0.000	22.633	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	268	PHE	0	0.034	0.001	20.002	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.057	-0.066	16.919	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	270	VAL	0	0.000	0.002	12.616	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	271	GLY	0	0.059	0.037	10.586	0.070	0.070	0.000	0.000	0.000	0.000
233	A	272	LEU	0	-0.068	-0.043	7.799	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	273	MET	0	-0.015	0.003	2.394	-1.145	-0.888	1.746	-0.482	-1.521	-0.001
235	A	274	ASP	-1	-0.730	-0.843	5.613	-0.505	-0.505	0.000	0.000	0.000	0.000
236	A	275	ASN	0	0.031	0.005	6.709	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	276	ILE	0	-0.005	0.042	8.663	0.192	0.192	0.000	0.000	0.000	0.000
238	A	277	CYS	0	-0.097	-0.046	12.051	0.090	0.090	0.000	0.000	0.000	0.000
239	A	278	PRO	0	0.038	0.048	10.577	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	279	PRO	0	0.030	0.029	9.407	0.212	0.212	0.000	0.000	0.000	0.000
241	A	280	SER	0	-0.020	-0.046	12.428	0.198	0.198	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.071	-0.054	14.749	0.117	0.117	0.000	0.000	0.000	0.000
243	A	282	VAL	0	0.033	0.019	14.992	0.078	0.078	0.000	0.000	0.000	0.000
244	A	283	PHE	0	-0.002	-0.027	14.016	0.071	0.071	0.000	0.000	0.000	0.000
245	A	284	ALA	0	-0.002	0.025	18.103	0.051	0.051	0.000	0.000	0.000	0.000
246	A	285	ALA	0	0.046	0.015	20.481	0.041	0.041	0.000	0.000	0.000	0.000
247	A	286	TYR	0	0.019	0.011	20.397	0.036	0.036	0.000	0.000	0.000	0.000
248	A	287	ASN	0	-0.051	-0.051	20.053	0.048	0.048	0.000	0.000	0.000	0.000
249	A	288	TYR	0	-0.090	-0.083	23.564	0.035	0.035	0.000	0.000	0.000	0.000
250	A	289	TYR	0	-0.092	-0.047	25.486	0.017	0.017	0.000	0.000	0.000	0.000
251	A	290	ALA	0	-0.006	-0.004	27.292	0.001	0.001	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.033	0.038	30.287	0.012	0.012	0.000	0.000	0.000	0.000
253	A	292	PRO	0	-0.045	-0.023	29.781	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	293	LYS	1	0.823	0.918	25.140	0.232	0.232	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.794	-0.884	23.667	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	295	ILE	0	-0.012	-0.003	17.165	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.767	0.877	17.974	0.209	0.209	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.005	-0.014	12.456	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	298	TYR	0	0.015	-0.013	11.878	0.062	0.062	0.000	0.000	0.000	0.000
260	A	299	PRO	0	-0.005	-0.016	8.656	-0.144	-0.144	0.000	0.000	0.000	0.000
261	A	300	TYR	0	0.002	-0.013	5.515	-0.284	-0.284	0.000	0.000	0.000	0.000
262	A	301	ASN	0	-0.057	-0.020	6.776	0.099	0.099	0.000	0.000	0.000	0.000
263	A	302	ASN	0	0.051	0.019	5.855	-0.308	-0.308	0.000	0.000	0.000	0.000
264	A	303	HIS	1	0.793	0.856	8.230	0.507	0.507	0.000	0.000	0.000	0.000
265	A	304	GLU	-1	-0.810	-0.891	10.307	-0.265	-0.265	0.000	0.000	0.000	0.000
266	A	305	GLY	0	-0.017	-0.007	12.157	0.038	0.038	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.041	-0.002	13.335	0.014	0.014	0.000	0.000	0.000	0.000
268	A	307	GLY	0	0.012	0.012	15.582	0.044	0.044	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.029	-0.014	17.675	0.000	0.000	0.000	0.000	0.000	0.000
270	A	309	PHE	0	-0.022	0.004	17.775	0.009	0.009	0.000	0.000	0.000	0.000
271	A	310	GLN	0	0.068	0.045	18.156	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	311	ALA	0	0.037	0.029	20.064	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	VAL	0	0.013	0.006	23.153	0.006	0.006	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.854	-0.925	20.720	-0.143	-0.143	0.000	0.000	0.000	0.000
275	A	314	GLN	0	0.021	0.010	22.832	0.016	0.016	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.010	0.006	25.703	0.005	0.005	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.833	0.918	24.338	0.118	0.118	0.000	0.000	0.000	0.000
278	A	317	PHE	0	-0.031	-0.012	26.499	0.003	0.003	0.000	0.000	0.000	0.000
279	A	318	LEU	0	0.036	0.015	28.547	0.003	0.003	0.000	0.000	0.000	0.000
280	A	319	LYS	1	0.909	0.961	31.323	0.070	0.070	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.848	0.924	28.101	0.134	0.134	0.000	0.000	0.000	0.000
282	A	321	LEU	0	-0.048	-0.024	32.019	0.002	0.002	0.000	0.000	0.000	0.000
283	A	322	PHE	0	-0.016	-0.012	34.068	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	GLU	-1	-0.951	-0.958	36.318	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)