FMO DATABASE

FMODB ID: 94542

Calculation Name: 4IUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IUY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3219531.049449
FMO2-HF: Nuclear repulsion	3122364.664163
FMO2-HF: Total energy	-97166.385286
FMO2-MP2: Total energy	-97450.892085

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-28.349	-21.742	5.004	-4.047	-7.564	0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.008

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	-0.019	-0.021	2.138	-12.797	-8.354	4.141	-3.691	-4.893	0.034
4	A	5	ASP	-1	-0.908	-0.947	2.900	-14.926	-12.789	0.772	-0.670	-2.239	0.000
5	A	6	VAL	0	-0.008	-0.024	3.628	2.841	2.784	0.092	0.314	-0.349	0.001
6	A	7	LYS	1	0.866	0.931	5.549	4.324	4.324	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.890	-0.945	7.240	-2.266	-2.266	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.905	0.976	8.195	2.187	2.187	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.015	0.003	11.777	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.025	-0.013	10.885	0.131	0.131	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.005	0.005	14.909	0.020	0.020	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.000	0.001	15.363	0.067	0.067	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.074	0.027	19.416	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.023	0.005	22.149	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.035	0.015	21.836	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.015	-0.016	22.835	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.052	-0.006	23.916	0.013	0.013	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.074	0.027	23.485	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.040	0.023	18.738	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.010	-0.005	19.142	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.821	0.890	19.072	0.253	0.253	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.039	0.022	14.697	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.012	-0.006	14.550	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.003	-0.014	13.932	-0.134	-0.134	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.803	-0.864	14.403	-0.787	-0.787	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.041	-0.012	9.349	-0.171	-0.171	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.001	-0.027	9.133	-0.271	-0.271	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.003	0.014	9.885	-0.406	-0.406	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.866	0.935	8.484	0.982	0.982	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.922	-0.944	5.121	-3.896	-3.812	-0.001	0.000	-0.083	0.000
31	A	32	GLY	0	-0.006	-0.004	6.451	-1.231	-1.231	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.036	0.014	8.926	0.087	0.087	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.011	-0.003	10.534	0.262	0.262	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.001	0.003	13.340	0.078	0.078	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.009	0.009	16.487	0.061	0.061	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.007	0.009	19.205	0.044	0.044	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.020	0.004	21.602	0.019	0.019	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.016	-0.015	24.982	0.015	0.015	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.918	0.964	27.706	0.125	0.125	0.000	0.000	0.000	0.000
40	A	41	ARG	0	0.042	0.042	31.133	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.046	0.020	28.587	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.848	-0.945	29.443	-0.224	-0.224	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.855	0.899	28.678	0.160	0.160	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.002	0.004	24.110	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.834	0.912	24.909	0.358	0.358	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.856	-0.902	26.047	-0.319	-0.319	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.012	0.006	19.492	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.777	-0.880	21.320	-0.544	-0.544	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.038	-0.018	21.775	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.010	-0.003	18.713	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.041	0.023	16.208	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.812	0.890	17.826	0.553	0.553	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.114	-0.083	19.534	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.951	-0.960	17.307	-0.690	-0.690	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.079	-0.076	13.204	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.036	0.003	14.451	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.044	-0.004	12.428	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.008	-0.009	15.536	0.162	0.162	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.033	-0.020	17.322	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.048	-0.027	19.945	0.022	0.022	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.019	-0.002	22.407	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.032	0.002	24.187	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.008	-0.002	27.527	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.011	-0.006	27.637	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.786	-0.882	30.922	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.017	-0.003	27.081	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.039	-0.034	29.942	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.850	-0.899	32.932	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.847	0.899	32.080	0.079	0.079	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.034	-0.028	32.447	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.038	0.024	32.552	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.023	-0.018	27.029	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.880	0.927	28.521	0.134	0.134	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.888	-0.939	30.260	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.041	-0.014	24.865	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.023	-0.013	23.744	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.015	-0.007	26.634	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.013	-0.003	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.010	-0.007	22.223	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.784	-0.871	24.864	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.068	-0.027	26.243	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.905	-0.942	24.918	-0.497	-0.497	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.053	-0.016	24.032	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.041	-0.009	19.344	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.056	-0.042	18.876	0.062	0.062	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.032	-0.021	17.824	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.828	-0.897	13.503	-0.994	-0.994	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.007	-0.007	11.973	0.116	0.116	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.019	0.015	15.352	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.011	0.004	13.666	0.084	0.084	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.024	-0.021	18.212	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.005	-0.030	20.206	0.075	0.075	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.028	0.005	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.008	-0.016	26.025	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.046	-0.005	28.270	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.033	-0.011	31.750	0.014	0.014	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.836	-0.925	34.176	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.075	-0.038	37.204	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.866	0.931	39.725	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.898	0.945	42.509	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.003	-0.019	43.115	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.008	-0.014	45.027	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.866	-0.923	46.308	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.062	-0.044	39.016	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.019	0.019	44.703	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.854	-0.940	44.009	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.896	-0.947	43.253	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.812	-0.889	40.745	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.027	-0.009	39.170	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.850	-0.922	38.475	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.836	0.924	36.436	0.020	0.020	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.046	-0.030	34.198	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.003	-0.008	33.667	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.812	-0.905	33.766	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.045	-0.030	30.278	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.059	-0.035	29.292	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.044	-0.012	28.841	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.875	0.950	30.307	0.045	0.045	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.038	0.017	29.490	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.006	0.014	25.342	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.026	0.019	26.465	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.088	-0.055	28.778	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.007	-0.009	24.945	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.007	0.009	24.192	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.015	0.008	25.229	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.818	-0.896	27.701	-0.155	-0.155	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.042	0.008	20.891	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.024	0.017	23.482	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.049	-0.018	24.658	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	HIS	0	-0.021	-0.003	22.048	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.012	0.004	18.039	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.022	-0.015	22.741	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.763	0.873	25.560	0.251	0.251	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.015	-0.001	22.543	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-1.006	-0.991	22.845	-0.249	-0.249	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.851	0.916	15.915	0.717	0.717	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.888	0.937	17.483	0.120	0.120	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.062	0.035	15.646	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.013	-0.012	14.189	0.079	0.079	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.032	-0.020	16.206	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.010	-0.002	13.171	0.088	0.088	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.023	-0.027	17.875	-0.096	-0.096	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.032	0.027	17.773	0.060	0.060	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.004	-0.026	21.517	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.027	-0.008	24.586	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.006	0.018	25.389	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.054	-0.025	27.288	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.027	-0.017	26.932	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.059	-0.039	26.914	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.060	-0.017	30.361	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.019	-0.002	32.835	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.020	-0.018	34.835	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.015	-0.012	36.973	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.037	0.018	38.933	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.027	0.030	35.063	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.054	0.021	36.423	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.040	0.026	37.469	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.027	0.018	28.090	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.020	-0.004	32.660	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.015	0.018	33.350	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.015	-0.006	32.434	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.897	0.944	25.669	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.036	0.022	29.045	0.016	0.016	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.026	-0.007	30.970	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.019	-0.014	25.035	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.793	0.884	25.601	-0.258	-0.258	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.058	-0.033	26.892	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.008	0.003	27.928	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.011	-0.011	22.244	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.792	-0.860	24.659	0.257	0.257	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.009	0.003	26.310	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.036	-0.032	24.580	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.006	0.019	22.962	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.038	-0.017	24.157	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.938	-0.961	27.010	0.042	0.042	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.029	0.008	23.935	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.063	0.045	22.871	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.746	0.870	23.635	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.006	-0.019	24.126	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.047	-0.021	20.554	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.020	0.020	18.855	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.023	0.010	14.542	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.014	0.001	18.531	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.001	-0.017	16.598	0.083	0.083	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.019	0.010	19.313	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.007	0.018	14.791	0.081	0.081	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.002	-0.003	19.297	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.026	0.016	20.579	0.040	0.040	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.008	-0.025	22.565	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.015	-0.017	25.516	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	192	MET	0	0.019	0.020	22.404	0.012	0.012	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.001	0.008	25.267	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.035	-0.028	24.750	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.829	-0.931	27.174	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.102	-0.052	27.593	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.058	-0.026	28.600	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.787	-0.890	32.157	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.957	-0.959	33.626	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.047	-0.023	33.215	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.039	-0.025	29.599	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.010	0.000	32.625	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.020	0.001	34.858	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.862	-0.969	37.459	0.057	0.057	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.071	-0.040	40.071	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.072	0.048	36.294	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.011	-0.006	35.151	0.023	0.023	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.061	-0.041	36.829	0.015	0.015	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.035	0.012	33.611	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.034	0.052	30.207	0.019	0.019	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.878	0.933	32.958	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.888	0.939	34.579	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.044	0.037	28.056	0.015	0.015	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.034	0.005	28.142	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.008	-0.005	24.185	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.816	0.913	27.563	-0.217	-0.217	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.971	0.990	23.799	-0.285	-0.285	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.009	0.002	26.747	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.051	-0.019	21.155	0.015	0.015	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.840	-0.923	20.173	0.034	0.034	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.008	-0.020	18.158	0.043	0.043	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.800	-0.898	15.172	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.924	-0.947	14.657	0.434	0.434	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.066	-0.050	15.466	0.126	0.126	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.009	0.000	10.651	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.024	0.017	9.730	0.024	0.024	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.002	-0.019	10.206	0.218	0.218	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.018	0.009	11.673	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.044	0.027	5.410	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.038	-0.008	7.859	0.216	0.216	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.048	-0.039	9.372	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.014	0.029	9.460	-0.134	-0.134	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.014	-0.014	6.426	0.072	0.072	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.006	-0.008	6.824	0.590	0.590	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.018	-0.005	6.161	0.102	0.102	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.017	0.012	8.182	-0.080	-0.080	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.004	-0.004	11.355	-0.423	-0.423	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.059	-0.021	13.597	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.040	-0.014	13.426	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.039	0.012	16.727	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.023	0.017	19.599	0.014	0.014	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.020	0.001	17.185	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.736	-0.854	20.901	0.208	0.208	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.007	-0.001	15.289	0.035	0.035	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.893	0.941	19.431	-0.402	-0.402	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.013	0.015	17.531	0.066	0.066	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.720	-0.859	20.760	0.286	0.286	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.024	0.024	22.857	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.023	-0.004	24.414	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.017	-0.018	26.561	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.042	-0.043	26.996	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.062	-0.027	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.016	0.013	30.360	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.027	-0.010	32.921	-0.013	-0.013	0.000	0.000	0.000	0.000

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