FMO DATABASE

FMODB ID: 6G6LZ

Calculation Name: 2IP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWH2

Base Structure: X-ray

Registration Date: 2023-09-26

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4600505.594549
FMO2-HF: Nuclear repulsion	4473073.850475
FMO2-HF: Total energy	-127431.744074
FMO2-MP2: Total energy	-127798.838111

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:5:ASN)

Summations of interaction energy for fragment #1(A:5: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.
-12.224	-7.923	0.148	-1.685	-2.766	0.011

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.023

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	7	ALA	0	0.023	0.014	2.945	-6.754	-3.830	0.099	-1.220	-1.804	0.011
4	A	8	ALA	0	0.039	0.017	3.060	-3.218	-2.411	0.047	-0.274	-0.580	0.000
5	A	9	ALA	0	0.016	0.011	3.650	-0.611	-0.167	0.003	-0.185	-0.263	0.000
6	A	10	ARG	1	0.972	0.983	5.209	-2.057	-1.931	-0.001	-0.006	-0.119	0.000
7	A	11	ASN	0	0.004	0.005	8.006	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.013	0.014	7.781	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.045	0.012	8.932	0.053	0.053	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.008	0.009	11.171	0.023	0.023	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.003	0.004	12.883	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	VAL	0	-0.019	-0.010	12.584	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.029	-0.026	14.731	0.029	0.029	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.004	0.007	17.012	0.027	0.027	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.859	-0.943	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	20	TRP	0	0.034	-0.004	17.459	0.007	0.007	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.909	0.981	19.074	-0.202	-0.202	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.021	0.020	23.468	0.006	0.006	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.808	0.913	25.308	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.031	-0.018	25.310	0.000	0.000	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.034	0.018	27.349	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.071	-0.044	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.015	-0.006	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.029	0.008	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.008	-0.012	33.432	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.863	0.917	35.497	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.063	-0.033	35.409	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.031	0.034	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.011	-0.012	34.448	0.001	0.001	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.060	0.032	37.020	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.840	-0.910	38.716	0.058	0.058	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.011	-0.004	40.852	0.000	0.000	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.034	0.025	37.202	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.874	-0.910	41.456	0.078	0.078	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.142	-0.082	43.455	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.013	0.001	44.891	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.057	-0.010	43.031	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.882	-0.950	40.797	0.070	0.070	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.100	0.061	39.739	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.802	-0.894	35.654	0.075	0.075	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.906	-0.970	38.383	0.055	0.055	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.049	-0.035	41.665	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.048	0.021	37.677	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.024	-0.009	39.123	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.028	-0.014	40.538	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.029	-0.009	43.177	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.025	-0.007	38.659	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.027	0.008	41.735	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.063	-0.045	36.166	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.832	-0.927	36.111	0.034	0.034	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.061	0.029	36.952	0.002	0.002	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.863	-0.918	31.636	0.046	0.046	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.897	0.933	32.144	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.001	0.014	32.145	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	HIS	0	0.029	0.023	30.918	0.014	0.014	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.782	0.871	26.541	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.017	-0.003	28.020	0.008	0.008	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.027	0.022	29.179	0.008	0.008	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.912	0.957	26.193	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.048	-0.016	23.389	0.018	0.018	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.006	-0.012	25.823	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.003	0.013	28.184	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.032	0.001	23.756	0.016	0.016	0.000	0.000	0.000	0.000
64	A	68	PHE	0	-0.089	-0.054	19.639	0.032	0.032	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.950	-0.973	24.826	0.251	0.251	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.019	-0.002	26.809	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.014	0.007	30.081	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.040	-0.040	31.235	0.020	0.020	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.029	0.023	33.278	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.905	-0.969	33.597	0.114	0.114	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.036	0.017	35.553	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.855	0.939	37.809	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.930	-0.970	39.164	0.091	0.091	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.014	0.035	39.612	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	79	TYR	0	-0.141	-0.117	33.654	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.046	0.014	36.693	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.003	-0.011	36.178	0.009	0.009	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.002	-0.003	31.846	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.001	-0.023	33.441	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.017	0.019	29.530	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.005	-0.016	32.723	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.008	0.000	34.754	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.016	0.007	33.818	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.024	-0.022	32.480	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.859	0.935	36.788	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.905	-0.949	40.422	0.041	0.041	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.045	-0.026	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.835	-0.922	43.628	0.043	0.043	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.029	-0.002	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.044	-0.014	39.454	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	PHE	0	-0.011	-0.030	32.588	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.882	0.964	36.216	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.831	-0.941	37.388	0.034	0.034	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.028	-0.004	32.636	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.048	-0.028	31.989	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.024	-0.009	33.424	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.052	0.025	35.548	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	102	TYR	0	-0.010	-0.029	30.557	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	GLY	0	-0.001	0.003	30.896	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.816	-0.883	31.949	0.014	0.014	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.718	-0.805	33.674	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.001	-0.011	31.281	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	HIS	0	0.035	0.034	26.268	0.004	0.004	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.012	-0.008	29.546	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.010	0.000	31.478	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	TRP	0	-0.033	-0.035	23.845	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.044	-0.009	26.333	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.021	0.011	26.732	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.055	0.009	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	CYS	0	-0.061	-0.036	24.005	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.887	-0.944	25.603	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.039	0.030	29.021	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.046	-0.028	24.444	0.003	0.003	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.092	-0.033	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.047	-0.042	29.181	0.005	0.005	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.010	-0.004	31.954	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.023	-0.003	33.584	0.006	0.006	0.000	0.000	0.000	0.000
118	A	122	PRO	0	-0.002	0.007	33.092	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.096	0.024	31.152	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.029	-0.014	32.102	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.916	-0.963	34.970	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.053	-0.025	31.897	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.070	-0.024	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.055	-0.033	35.243	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.027	0.005	38.687	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.805	-0.882	40.247	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.773	-0.848	40.259	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.033	0.005	38.171	0.003	0.003	0.000	0.000	0.000	0.000
129	A	133	TYR	0	0.023	-0.006	40.193	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.061	-0.057	43.578	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	TYR	0	-0.064	-0.051	41.023	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.026	-0.014	41.374	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.911	0.963	44.960	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.791	0.865	45.272	0.006	0.006	0.000	0.000	0.000	0.000
135	A	139	CYS	0	-0.047	-0.009	45.695	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.048	0.012	47.049	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.854	-0.920	46.572	0.016	0.016	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.017	0.024	42.685	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.060	0.023	43.478	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.826	0.895	45.330	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.850	0.881	39.355	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.028	0.023	37.722	0.004	0.004	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.016	-0.013	41.311	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.002	-0.005	42.888	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.007	0.007	37.749	0.004	0.004	0.000	0.000	0.000	0.000
146	A	150	MET	0	-0.054	-0.034	38.610	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.854	0.926	40.353	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.023	0.034	36.596	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.020	-0.035	37.337	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.056	-0.050	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.017	-0.006	36.361	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.031	-0.003	38.115	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.024	-0.014	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.036	0.013	43.217	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.882	-0.927	40.025	0.077	0.077	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.021	0.022	43.179	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.042	-0.029	45.347	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.855	0.929	42.969	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.034	-0.005	41.552	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.032	-0.022	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.753	-0.846	49.259	0.041	0.041	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.085	0.017	49.467	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.844	0.918	54.688	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.064	-0.027	57.681	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.819	0.914	55.891	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.028	-0.038	58.709	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	PHE	0	-0.012	-0.024	53.369	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.000	-0.012	54.384	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.818	-0.893	49.702	0.031	0.031	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.008	-0.015	50.008	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.002	0.008	49.315	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.027	0.019	48.496	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.038	0.019	48.499	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.036	-0.036	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.065	0.005	49.654	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.768	-0.889	45.893	0.038	0.038	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.009	0.014	45.770	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.027	-0.041	47.914	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.799	0.905	50.160	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.031	0.010	47.316	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.019	-0.002	49.290	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.017	-0.017	51.321	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.086	-0.044	51.088	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.039	-0.002	50.073	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.891	-0.959	52.165	0.043	0.043	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.010	0.013	55.174	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.080	-0.058	58.338	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.007	0.030	56.120	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.936	0.963	58.076	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.029	0.026	56.830	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.050	-0.016	57.212	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.038	0.048	52.354	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.027	-0.007	54.584	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.827	-0.912	51.425	0.016	0.016	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.888	0.918	52.839	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.929	-0.973	55.740	0.008	0.008	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.034	-0.015	58.230	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.022	-0.017	53.230	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.016	-0.013	54.309	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	GLY	0	-0.023	0.003	56.676	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.048	0.017	50.378	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.075	0.045	53.511	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.886	0.944	54.525	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.928	-0.960	55.393	0.021	0.021	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.020	-0.024	50.228	0.002	0.002	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.040	-0.024	52.856	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.023	0.020	56.262	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.012	-0.016	58.576	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.005	-0.001	55.084	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.017	-0.008	58.864	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.032	-0.001	61.622	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.045	-0.019	62.987	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.949	-0.972	64.196	0.020	0.020	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.883	0.941	59.916	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.013	0.009	56.789	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.031	-0.008	59.898	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.001	-0.012	56.697	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.004	-0.008	58.643	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.010	-0.003	58.335	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.047	0.011	58.053	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.826	-0.899	55.075	0.007	0.007	0.000	0.000	0.000	0.000
222	A	226	MET	0	0.080	0.041	48.911	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.007	0.009	50.788	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.108	-0.045	54.820	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.929	-0.956	58.218	0.011	0.011	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.005	0.001	54.727	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.021	0.012	57.442	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.016	0.020	59.196	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.085	-0.048	61.576	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.038	0.039	57.849	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.804	-0.887	57.058	0.027	0.027	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.029	-0.011	51.035	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.044	-0.034	52.268	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.016	-0.001	48.231	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.047	0.001	46.331	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.026	-0.008	43.770	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.927	0.953	38.762	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.038	0.035	42.127	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	ILE	0	0.040	0.018	42.015	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.050	-0.024	39.853	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	ASP	-1	-0.954	-0.973	40.275	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.050	-0.009	42.494	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.795	-0.897	43.641	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.788	-0.882	44.242	0.009	0.009	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.005	0.006	46.436	0.002	0.002	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.010	-0.007	48.240	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.003	-0.018	45.822	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.001	0.002	48.188	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.826	0.911	50.715	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.027	0.026	48.614	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.030	0.014	47.126	0.001	0.001	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.007	0.002	51.610	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	ASN	0	-0.051	-0.045	55.109	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.029	-0.024	52.923	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.762	0.869	54.115	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.862	-0.935	56.051	0.015	0.015	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.012	0.027	58.298	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	MET	0	-0.067	-0.009	54.722	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.033	0.019	58.678	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.020	-0.028	59.264	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.920	-0.944	56.532	0.031	0.031	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.023	0.035	56.222	0.002	0.002	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.695	0.813	50.650	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.028	0.019	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.017	-0.021	45.518	0.002	0.002	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.019	0.021	41.873	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.017	-0.012	40.823	0.004	0.004	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.834	-0.935	38.197	0.023	0.023	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.870	0.953	32.147	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	274	THR	0	-0.011	0.010	34.072	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.013	0.009	28.137	0.009	0.009	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.022	-0.009	28.637	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.056	0.013	28.354	0.003	0.003	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.030	-0.001	27.700	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.934	-0.972	22.264	0.124	0.124	0.000	0.000	0.000	0.000
276	A	280	PRO	0	-0.034	0.010	23.886	0.012	0.012	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.012	-0.023	23.627	0.012	0.012	0.000	0.000	0.000	0.000
278	A	282	PRO	0	0.033	-0.008	20.232	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	283	MET	0	0.006	-0.006	22.367	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	284	SER	0	0.014	0.018	25.093	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.029	0.008	22.807	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.019	0.003	22.878	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.018	-0.035	25.132	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.846	-0.922	28.134	0.004	0.004	0.000	0.000	0.000	0.000
285	A	289	VAL	0	0.000	0.005	24.555	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	290	HIS	0	0.011	0.019	27.778	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.018	0.008	29.371	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.018	0.020	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.031	0.002	26.799	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.056	-0.026	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	CYS	0	-0.044	-0.039	34.186	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.012	0.028	34.846	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.049	0.025	35.709	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.851	0.907	33.416	0.006	0.006	0.000	0.000	0.000	0.000
295	A	299	HIS	0	-0.015	-0.010	31.326	0.006	0.006	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.888	0.952	33.929	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	301	THR	0	-0.002	-0.041	31.565	0.007	0.007	0.000	0.000	0.000	0.000
298	A	302	THR	0	-0.016	-0.039	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.947	-0.969	35.045	0.028	0.028	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.791	-0.866	35.332	0.010	0.010	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.036	-0.015	38.278	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	306	VAL	0	-0.015	-0.009	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.868	-0.927	41.115	0.012	0.012	0.000	0.000	0.000	0.000
304	A	308	LEU	0	-0.028	-0.004	42.642	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.017	-0.025	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.030	0.024	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	ARG	1	0.712	0.827	43.172	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.016	0.011	48.763	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	313	GLY	0	-0.046	-0.011	50.723	0.000	0.000	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.048	-0.036	48.873	0.001	0.001	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.012	0.003	48.200	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	VAL	0	-0.019	-0.015	42.364	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.873	-0.926	45.795	0.042	0.042	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.869	0.930	43.424	-0.052	-0.052	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.002	0.003	37.497	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.041	-0.021	38.772	0.004	0.004	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.796	-0.857	32.849	0.089	0.089	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.018	-0.010	35.887	0.003	0.003	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.011	-0.005	34.437	0.005	0.005	0.000	0.000	0.000	0.000
320	A	324	MET	0	-0.025	-0.010	31.941	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.815	-0.888	28.491	0.108	0.108	0.000	0.000	0.000	0.000
322	A	326	THR	0	-0.018	0.003	31.850	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.803	0.873	31.179	-0.077	-0.077	0.000	0.000	0.000	0.000
324	A	328	MET	0	-0.022	-0.004	37.309	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	329	ILE	0	0.008	-0.004	38.751	0.003	0.003	0.000	0.000	0.000	0.000
326	A	330	VAL	0	0.010	0.017	42.429	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.033	0.013	46.029	0.001	0.001	0.000	0.000	0.000	0.000
328	A	332	ALA	0	0.034	0.023	48.170	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.934	0.959	51.633	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	334	ALA	0	-0.029	0.003	51.856	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)