FMO DATABASE

FMODB ID: G5NM1

Calculation Name: 2IM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZY11

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4739442.083744
FMO2-HF: Nuclear repulsion	4618270.049611
FMO2-HF: Total energy	-121172.034133
FMO2-MP2: Total energy	-121531.702985

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:49:ASN)

Summations of interaction energy for fragment #1(A:49: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.
-23.236	-17.467	8.476	-5.474	-8.769	0.043

Interaction energy analysis for fragmet #1(A:49:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.038

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	51	ALA	0	0.016	0.019	2.303	-7.857	-4.914	3.239	-2.669	-3.513	0.027
4	A	52	ALA	0	0.078	0.040	2.119	-10.190	-9.522	4.853	-1.858	-3.663	0.022
5	A	53	ILE	0	-0.019	-0.005	3.543	-2.350	-1.678	0.017	-0.198	-0.491	0.001
6	A	54	GLU	-1	-0.755	-0.854	6.016	1.973	1.973	0.000	0.000	0.000	0.000
7	A	55	GLU	-1	-0.929	-0.964	5.103	0.504	0.634	-0.001	-0.001	-0.128	0.000
8	A	56	GLN	0	0.022	0.008	8.068	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	57	ALA	0	0.009	0.012	9.832	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	58	ASN	0	0.054	0.035	10.425	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	59	SER	0	0.016	0.008	12.486	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	60	SER	0	-0.035	-0.021	13.335	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	61	ILE	0	0.026	0.008	14.845	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	62	ARG	1	0.804	0.873	17.077	-0.202	-0.202	0.000	0.000	0.000	0.000
15	A	63	LYS	1	0.917	0.954	16.533	0.159	0.159	0.000	0.000	0.000	0.000
16	A	64	LEU	0	0.017	0.029	20.125	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	65	TYR	0	-0.012	-0.025	20.333	0.012	0.012	0.000	0.000	0.000	0.000
18	A	66	HIS	0	-0.011	-0.014	23.046	0.005	0.005	0.000	0.000	0.000	0.000
19	A	67	THR	0	-0.001	0.008	24.293	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	68	LEU	0	0.004	-0.003	24.610	0.003	0.003	0.000	0.000	0.000	0.000
21	A	69	ASN	0	-0.056	-0.049	25.971	0.003	0.003	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.051	-0.022	29.112	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.017	-0.002	29.528	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	72	PRO	0	-0.006	0.005	30.505	0.002	0.002	0.000	0.000	0.000	0.000
25	A	73	ASN	0	-0.012	-0.027	31.977	0.005	0.005	0.000	0.000	0.000	0.000
26	A	74	THR	0	0.006	0.029	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.033	-0.016	34.008	0.008	0.008	0.000	0.000	0.000	0.000
28	A	76	MET	0	0.007	0.005	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	77	ALA	0	0.019	0.012	31.023	0.001	0.001	0.000	0.000	0.000	0.000
30	A	78	ASP	-1	-0.794	-0.868	31.735	0.011	0.011	0.000	0.000	0.000	0.000
31	A	79	ARG	1	0.776	0.910	27.473	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	80	ILE	0	0.031	0.016	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	81	SER	0	-0.003	0.024	26.979	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	82	GLN	0	-0.004	-0.022	27.883	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	83	ILE	0	-0.003	0.001	22.210	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	84	SER	0	-0.042	-0.046	22.666	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	85	ALA	0	0.000	-0.009	23.358	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	86	TYR	0	-0.015	-0.003	18.786	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	87	PHE	0	0.013	0.014	16.439	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.857	0.932	19.641	0.052	0.052	0.000	0.000	0.000	0.000
41	A	89	GLY	0	-0.013	0.000	20.690	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	90	THR	0	-0.053	-0.036	14.480	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	91	LYS	1	0.889	0.944	8.776	0.846	0.846	0.000	0.000	0.000	0.000
44	A	92	TYR	0	0.006	-0.005	14.839	0.007	0.007	0.000	0.000	0.000	0.000
45	A	93	ILE	0	-0.049	-0.029	9.331	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	94	LEU	0	0.032	0.035	13.323	0.038	0.038	0.000	0.000	0.000	0.000
47	A	95	GLY	0	0.039	0.029	12.973	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	96	SER	0	0.000	-0.025	11.093	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	97	LEU	0	-0.059	-0.007	9.988	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	98	GLY	0	0.041	0.017	10.728	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	99	GLU	-1	-0.816	-0.861	11.565	0.599	0.599	0.000	0.000	0.000	0.000
52	A	100	GLY	0	0.021	0.008	8.923	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	101	PRO	0	0.029	0.002	5.087	-0.410	-0.283	-0.001	-0.003	-0.122	0.000
54	A	102	ASN	0	-0.035	-0.014	7.272	-0.391	-0.391	0.000	0.000	0.000	0.000
55	A	103	ALA	0	-0.023	0.016	9.935	-0.372	-0.372	0.000	0.000	0.000	0.000
56	A	104	ARG	1	0.819	0.878	11.873	-0.525	-0.525	0.000	0.000	0.000	0.000
57	A	105	TYR	0	-0.016	-0.037	14.346	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	106	ASP	-1	-0.691	-0.817	10.656	0.486	0.486	0.000	0.000	0.000	0.000
59	A	107	GLN	0	-0.012	-0.004	7.087	0.342	0.342	0.000	0.000	0.000	0.000
60	A	108	PHE	0	0.027	0.040	6.471	0.243	0.243	0.000	0.000	0.000	0.000
61	A	109	PRO	0	-0.026	0.001	5.874	0.372	0.372	0.000	0.000	0.000	0.000
62	A	110	ARG	1	0.799	0.861	8.257	-2.364	-2.364	0.000	0.000	0.000	0.000
63	A	111	TYR	0	-0.007	-0.033	10.918	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.811	0.867	6.730	0.831	0.831	0.000	0.000	0.000	0.000
65	A	113	VAL	0	0.018	-0.001	10.755	0.030	0.030	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.756	-0.835	8.293	-0.953	-0.953	0.000	0.000	0.000	0.000
67	A	115	GLY	0	0.008	-0.018	11.038	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	116	PHE	0	-0.018	0.000	12.549	0.038	0.038	0.000	0.000	0.000	0.000
69	A	117	ASP	-1	-0.772	-0.833	14.880	0.049	0.049	0.000	0.000	0.000	0.000
70	A	118	CYS	0	0.030	-0.002	17.176	0.006	0.006	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.781	-0.887	19.329	0.111	0.111	0.000	0.000	0.000	0.000
72	A	120	THR	0	-0.057	-0.064	14.482	0.009	0.009	0.000	0.000	0.000	0.000
73	A	121	TYR	0	-0.009	0.007	17.468	0.022	0.022	0.000	0.000	0.000	0.000
74	A	122	VAL	0	0.032	0.022	19.189	0.009	0.009	0.000	0.000	0.000	0.000
75	A	123	ASN	0	0.000	-0.024	19.225	0.033	0.033	0.000	0.000	0.000	0.000
76	A	124	THR	0	-0.034	-0.021	16.623	0.038	0.038	0.000	0.000	0.000	0.000
77	A	125	VAL	0	0.019	0.010	19.240	0.005	0.005	0.000	0.000	0.000	0.000
78	A	126	LEU	0	0.005	0.010	22.278	0.000	0.000	0.000	0.000	0.000	0.000
79	A	127	SER	0	-0.037	-0.036	20.569	0.009	0.009	0.000	0.000	0.000	0.000
80	A	128	LEU	0	-0.010	-0.005	18.736	0.010	0.010	0.000	0.000	0.000	0.000
81	A	129	ALA	0	0.031	0.033	22.418	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	130	LEU	0	0.031	0.004	25.572	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	131	ALA	0	-0.009	0.009	23.274	0.007	0.007	0.000	0.000	0.000	0.000
84	A	132	ASN	0	-0.007	-0.018	25.026	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	133	SER	0	0.022	0.015	22.328	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	134	LEU	0	0.029	0.025	14.565	0.002	0.002	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.714	-0.820	18.314	0.317	0.317	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.021	-0.004	19.822	0.011	0.011	0.000	0.000	0.000	0.000
89	A	137	PHE	0	0.037	0.016	15.086	0.006	0.006	0.000	0.000	0.000	0.000
90	A	138	GLN	0	-0.026	-0.025	13.690	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.864	-0.927	17.897	0.271	0.271	0.000	0.000	0.000	0.000
92	A	140	CYS	0	-0.048	-0.017	21.306	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	141	LEU	0	0.034	0.038	15.979	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.847	0.946	18.802	-0.402	-0.402	0.000	0.000	0.000	0.000
95	A	143	HIS	0	-0.003	-0.026	19.834	0.000	0.000	0.000	0.000	0.000	0.000
96	A	144	THR	0	-0.031	0.003	22.259	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.863	0.918	13.491	-0.563	-0.563	0.000	0.000	0.000	0.000
98	A	146	TYR	0	-0.090	-0.076	15.539	0.044	0.044	0.000	0.000	0.000	0.000
99	A	147	LYS	1	0.993	1.011	22.060	-0.222	-0.222	0.000	0.000	0.000	0.000
100	A	148	ASN	0	-0.056	-0.038	25.297	0.020	0.020	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.071	0.042	22.608	0.003	0.003	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.863	0.931	21.805	-0.241	-0.241	0.000	0.000	0.000	0.000
103	A	151	ARG	1	0.954	0.979	14.370	-0.826	-0.826	0.000	0.000	0.000	0.000
104	A	152	SER	0	0.001	-0.003	17.966	0.034	0.034	0.000	0.000	0.000	0.000
105	A	153	TYR	0	0.127	0.060	15.752	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	154	ILE	0	-0.005	-0.005	18.496	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	155	ASN	0	-0.061	-0.017	21.560	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	156	ARG	1	0.751	0.851	13.733	-0.459	-0.459	0.000	0.000	0.000	0.000
109	A	157	ASN	0	-0.010	-0.016	20.448	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	158	HIS	0	-0.056	-0.046	17.808	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	159	PHE	0	0.043	0.037	21.906	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	160	THR	0	0.042	0.014	24.297	0.004	0.004	0.000	0.000	0.000	0.000
113	A	161	SER	0	0.023	0.000	26.227	0.003	0.003	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.016	-0.003	28.812	0.004	0.004	0.000	0.000	0.000	0.000
115	A	163	ASP	-1	-0.852	-0.893	25.873	0.203	0.203	0.000	0.000	0.000	0.000
116	A	164	TRP	0	-0.042	-0.017	22.898	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	165	ASN	0	0.048	0.009	26.300	0.006	0.006	0.000	0.000	0.000	0.000
118	A	166	ASN	0	-0.016	0.008	29.727	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	167	TYR	0	-0.010	-0.031	26.785	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	168	ASN	0	0.015	0.003	25.244	0.008	0.008	0.000	0.000	0.000	0.000
121	A	169	GLN	0	-0.017	-0.006	29.505	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.873	0.932	32.994	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	171	ARG	1	0.790	0.900	26.034	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.057	0.032	32.741	0.002	0.002	0.000	0.000	0.000	0.000
125	A	173	LEU	0	-0.031	-0.014	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.020	-0.013	28.250	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.973	0.984	32.624	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	176	ASP	-1	-0.756	-0.848	35.867	0.061	0.061	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.001	-0.002	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	178	THR	0	0.002	0.006	37.487	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	179	PHE	0	0.024	-0.005	39.812	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	180	SER	0	-0.121	-0.064	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	181	ILE	0	0.026	0.024	39.633	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	182	ARG	1	0.832	0.908	44.017	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	183	ASN	0	0.073	0.032	47.507	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	184	GLU	-1	-0.822	-0.916	50.117	0.015	0.015	0.000	0.000	0.000	0.000
137	A	185	LYS	1	0.893	0.948	53.173	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	186	LYS	1	0.940	0.972	51.855	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.026	0.021	51.522	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	PRO	0	0.006	-0.005	46.490	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	189	VAL	0	-0.007	-0.008	44.573	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	190	ALA	0	-0.046	-0.004	42.008	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.007	0.001	42.203	0.000	0.000	0.000	0.000	0.000	0.000
144	A	192	TYR	0	0.021	-0.001	40.202	0.002	0.002	0.000	0.000	0.000	0.000
145	A	193	ALA	0	-0.024	-0.001	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	194	ASN	0	0.016	0.002	37.006	0.003	0.003	0.000	0.000	0.000	0.000
147	A	195	ALA	0	0.029	0.025	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	196	LEU	0	0.011	-0.006	34.813	0.006	0.006	0.000	0.000	0.000	0.000
149	A	197	ILE	0	-0.014	0.000	29.069	0.003	0.003	0.000	0.000	0.000	0.000
150	A	198	ASN	0	0.042	0.020	31.500	0.014	0.014	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.885	0.924	26.413	-0.193	-0.193	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.006	0.007	27.736	0.009	0.009	0.000	0.000	0.000	0.000
153	A	201	GLN	0	0.058	0.036	28.904	0.013	0.013	0.000	0.000	0.000	0.000
154	A	202	TRP	0	0.060	0.029	20.907	0.016	0.016	0.000	0.000	0.000	0.000
155	A	203	TYR	0	-0.017	-0.035	21.467	0.024	0.024	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.038	-0.018	24.713	0.015	0.015	0.000	0.000	0.000	0.000
157	A	205	HIS	0	0.017	0.022	26.292	0.001	0.001	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.774	0.934	20.076	-0.238	-0.238	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.036	-0.011	19.202	0.001	0.001	0.000	0.000	0.000	0.000
160	A	208	ILE	0	0.067	0.012	17.103	0.024	0.024	0.000	0.000	0.000	0.000
161	A	209	ASP	-1	-0.847	-0.883	14.677	0.247	0.247	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.077	-0.042	14.072	0.001	0.001	0.000	0.000	0.000	0.000
163	A	211	ILE	0	-0.093	-0.034	14.075	0.054	0.054	0.000	0.000	0.000	0.000
164	A	212	ARG	1	0.838	0.902	9.004	-0.243	-0.243	0.000	0.000	0.000	0.000
165	A	213	LEU	0	-0.006	-0.005	8.941	0.142	0.142	0.000	0.000	0.000	0.000
166	A	214	GLN	0	0.008	-0.008	2.866	0.119	1.348	0.369	-0.745	-0.852	-0.007
167	A	215	LYS	1	0.966	0.992	6.170	-0.357	-0.357	0.000	0.000	0.000	0.000
168	A	216	GLN	0	0.023	0.002	9.035	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	217	ASP	-1	-0.832	-0.903	11.723	0.355	0.355	0.000	0.000	0.000	0.000
170	A	218	LYS	1	1.004	0.995	15.071	-0.229	-0.229	0.000	0.000	0.000	0.000
171	A	219	ASN	0	0.038	0.018	17.292	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.743	-0.834	15.737	0.488	0.488	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.077	-0.055	13.423	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	GLU	-1	-0.897	-0.948	16.803	0.218	0.218	0.000	0.000	0.000	0.000
175	A	223	LYS	1	0.871	0.922	19.850	-0.417	-0.417	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.779	0.850	13.195	-0.728	-0.728	0.000	0.000	0.000	0.000
177	A	225	LEU	0	-0.002	0.002	19.498	0.001	0.001	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.012	0.012	20.604	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	227	GLU	-1	-0.780	-0.822	20.242	0.445	0.445	0.000	0.000	0.000	0.000
180	A	228	LEU	0	-0.038	-0.020	18.323	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.830	0.907	22.164	-0.213	-0.213	0.000	0.000	0.000	0.000
182	A	230	ALA	0	-0.012	0.006	25.080	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.947	0.977	24.754	-0.289	-0.289	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.048	0.016	25.470	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	233	LYS	1	0.932	0.962	26.361	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	234	THR	0	-0.076	-0.054	29.125	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	235	LEU	0	-0.063	-0.018	25.568	0.002	0.002	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.859	-0.939	30.280	0.139	0.139	0.000	0.000	0.000	0.000
189	A	237	THR	0	-0.028	-0.021	31.455	0.004	0.004	0.000	0.000	0.000	0.000
190	A	238	SER	0	-0.061	-0.036	33.196	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	239	LEU	0	0.010	0.017	34.303	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	SER	0	-0.051	-0.049	33.494	0.000	0.000	0.000	0.000	0.000	0.000
193	A	241	ASN	0	-0.013	-0.020	35.552	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	242	VAL	0	-0.011	-0.002	33.048	0.002	0.002	0.000	0.000	0.000	0.000
195	A	243	PRO	0	0.000	0.004	36.325	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	244	TYR	0	-0.015	-0.010	36.844	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	ILE	0	0.060	0.030	38.501	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	246	PRO	0	0.016	0.015	39.478	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	PHE	0	0.048	-0.004	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	248	THR	0	-0.016	-0.012	41.643	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	249	ALA	0	0.000	0.014	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.011	-0.011	39.081	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.014	-0.002	39.158	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	252	SER	0	0.020	0.006	44.823	0.000	0.000	0.000	0.000	0.000	0.000
205	A	253	GLU	-1	-0.845	-0.918	48.423	0.007	0.007	0.000	0.000	0.000	0.000
206	A	254	ASN	0	-0.012	0.020	46.716	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	255	LYS	1	0.887	0.953	47.037	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	256	PRO	0	0.041	0.006	42.831	0.002	0.002	0.000	0.000	0.000	0.000
209	A	257	ASN	0	-0.001	0.000	44.618	0.000	0.000	0.000	0.000	0.000	0.000
210	A	258	LEU	0	0.031	-0.007	44.147	0.002	0.002	0.000	0.000	0.000	0.000
211	A	259	HIS	0	0.026	0.031	45.183	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	LEU	0	-0.011	0.014	43.630	0.002	0.002	0.000	0.000	0.000	0.000
213	A	261	PHE	0	-0.002	-0.014	38.027	0.002	0.002	0.000	0.000	0.000	0.000
214	A	262	SER	0	-0.065	-0.043	40.863	0.001	0.001	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.003	-0.006	42.828	0.003	0.003	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.026	0.005	36.177	0.004	0.004	0.000	0.000	0.000	0.000
217	A	265	PRO	0	0.019	0.010	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	266	ASN	0	0.051	0.023	34.126	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.005	-0.006	31.028	0.004	0.004	0.000	0.000	0.000	0.000
220	A	268	ALA	0	-0.027	0.000	31.036	0.009	0.009	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.017	-0.006	27.715	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	270	ILE	0	0.017	0.007	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	271	GLU	-1	-0.797	-0.881	28.126	0.084	0.084	0.000	0.000	0.000	0.000
224	A	272	ILE	0	0.001	-0.007	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	273	ILE	0	0.002	0.005	30.535	0.006	0.006	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.886	0.908	28.804	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	275	PRO	0	-0.008	-0.015	34.243	0.005	0.005	0.000	0.000	0.000	0.000
228	A	276	ASN	0	0.022	0.024	36.688	0.004	0.004	0.000	0.000	0.000	0.000
229	A	277	TRP	0	-0.011	-0.006	26.870	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	278	ASP	-1	-0.800	-0.890	32.908	0.078	0.078	0.000	0.000	0.000	0.000
231	A	279	LEU	0	-0.015	-0.006	27.591	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	280	ARG	1	0.830	0.885	30.072	-0.065	-0.065	0.000	0.000	0.000	0.000
233	A	281	GLN	0	0.008	0.002	30.713	0.004	0.004	0.000	0.000	0.000	0.000
234	A	282	GLN	0	0.009	0.003	28.024	0.010	0.010	0.000	0.000	0.000	0.000
235	A	283	ILE	0	-0.043	-0.029	24.742	0.007	0.007	0.000	0.000	0.000	0.000
236	A	284	GLY	0	0.040	0.021	26.717	0.013	0.013	0.000	0.000	0.000	0.000
237	A	285	THR	0	-0.090	-0.068	27.900	0.003	0.003	0.000	0.000	0.000	0.000
238	A	286	GLU	-1	-0.778	-0.853	30.599	0.077	0.077	0.000	0.000	0.000	0.000
239	A	287	LEU	0	-0.016	-0.007	26.397	0.010	0.010	0.000	0.000	0.000	0.000
240	A	288	ASP	-1	-0.726	-0.824	30.546	0.089	0.089	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.008	-0.003	27.687	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	290	SER	0	-0.060	-0.028	26.791	0.002	0.002	0.000	0.000	0.000	0.000
243	A	291	HIS	0	0.008	0.001	23.550	0.004	0.004	0.000	0.000	0.000	0.000
244	A	292	LEU	0	-0.017	-0.006	23.153	0.005	0.005	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.024	0.007	24.794	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	294	PHE	0	-0.048	-0.013	23.806	0.011	0.011	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.023	0.027	28.714	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	296	ILE	0	-0.048	-0.032	29.168	0.003	0.003	0.000	0.000	0.000	0.000
249	A	297	TRP	0	-0.010	-0.005	32.634	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.042	-0.024	31.510	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	299	ASN	0	-0.004	-0.008	36.154	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	300	ASN	0	-0.033	-0.015	39.577	0.001	0.001	0.000	0.000	0.000	0.000
253	A	301	GLU	-1	-0.862	-0.918	37.324	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	302	LEU	0	-0.006	-0.005	35.068	0.001	0.001	0.000	0.000	0.000	0.000
255	A	303	PHE	0	-0.008	-0.004	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	304	PHE	0	-0.003	-0.002	28.185	0.006	0.006	0.000	0.000	0.000	0.000
257	A	305	ARG	1	0.806	0.880	25.204	0.019	0.019	0.000	0.000	0.000	0.000
258	A	306	GLN	0	0.053	0.008	23.620	0.013	0.013	0.000	0.000	0.000	0.000
259	A	307	ALA	0	-0.018	0.014	18.545	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	308	SER	0	-0.018	-0.020	20.579	0.016	0.016	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.013	-0.002	20.305	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	310	GLN	0	0.003	0.004	21.326	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	311	TYR	0	0.011	0.001	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	312	GLY	0	0.016	0.014	19.249	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.929	0.965	17.920	0.112	0.112	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.024	0.006	18.395	0.028	0.028	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.042	-0.013	20.945	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.704	-0.815	24.704	-0.035	-0.035	0.000	0.000	0.000	0.000
269	A	317	VAL	0	0.005	0.000	28.221	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	318	SER	0	0.069	0.037	30.867	0.008	0.008	0.000	0.000	0.000	0.000
271	A	319	LEU	0	-0.008	-0.016	33.045	0.001	0.001	0.000	0.000	0.000	0.000
272	A	320	ILE	0	0.038	0.016	34.574	0.003	0.003	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.794	-0.886	35.707	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	322	TYR	0	0.014	-0.003	27.906	0.004	0.004	0.000	0.000	0.000	0.000
275	A	323	LEU	0	-0.009	-0.016	33.571	0.003	0.003	0.000	0.000	0.000	0.000
276	A	324	ASP	-1	-0.832	-0.906	35.751	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	325	LYS	1	0.791	0.888	34.988	0.018	0.018	0.000	0.000	0.000	0.000
278	A	326	ALA	0	-0.013	0.007	33.491	0.002	0.002	0.000	0.000	0.000	0.000
279	A	327	ARG	1	0.808	0.895	35.189	0.001	0.001	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.048	-0.025	36.847	0.003	0.003	0.000	0.000	0.000	0.000
281	A	329	SER	0	0.001	0.029	33.987	0.003	0.003	0.000	0.000	0.000	0.000
282	A	330	PRO	0	0.040	0.012	35.725	0.002	0.002	0.000	0.000	0.000	0.000
283	A	331	THR	0	-0.016	-0.011	33.896	0.003	0.003	0.000	0.000	0.000	0.000
284	A	332	ILE	0	-0.017	-0.003	31.177	0.004	0.004	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.856	0.915	34.990	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	334	GLY	0	0.036	0.023	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	335	ILE	0	-0.016	0.001	33.498	0.001	0.001	0.000	0.000	0.000	0.000
288	A	336	ASN	0	-0.053	-0.040	33.094	0.001	0.001	0.000	0.000	0.000	0.000
289	A	337	ILE	0	0.019	0.002	33.734	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	338	GLN	0	-0.029	-0.024	30.221	0.007	0.007	0.000	0.000	0.000	0.000
291	A	339	VAL	0	-0.018	-0.014	33.383	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	340	VAL	0	0.029	0.001	29.862	0.008	0.008	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.053	-0.020	32.773	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	342	PRO	0	-0.033	-0.018	31.178	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	343	GLU	-1	-0.888	-0.938	33.509	0.057	0.057	0.000	0.000	0.000	0.000
296	A	344	LYS	1	0.942	0.969	33.390	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	345	PRO	0	-0.027	0.003	28.422	0.008	0.008	0.000	0.000	0.000	0.000
298	A	346	VAL	0	-0.018	-0.019	27.567	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	346	SER	0	-0.008	-0.041	25.874	0.015	0.015	0.000	0.000	0.000	0.000
300	A	347	ASN	0	-0.039	-0.007	25.888	0.004	0.004	0.000	0.000	0.000	0.000
301	A	348	GLY	0	0.028	0.014	27.125	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	350	GLN	0	0.019	0.011	26.533	0.027	0.027	0.000	0.000	0.000	0.000
303	A	351	LEU	0	-0.036	-0.016	27.895	0.002	0.002	0.000	0.000	0.000	0.000
304	A	352	PHE	0	0.031	0.025	28.232	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:ASN)