FMO DATABASE

FMODB ID: JLJ59

Calculation Name: 2HDW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HDW

Chain ID: A

ChEMBL ID:

UniProt ID: Q01609

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	321
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5040190.967526
FMO2-HF: Nuclear repulsion	4914297.805248
FMO2-HF: Total energy	-125893.162278
FMO2-MP2: Total energy	-126260.768907

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:47:ASN)

Summations of interaction energy for fragment #1(A:47: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.
-2.028	-3.999	10.738	-3.847	-4.92	-0.017

Interaction energy analysis for fragmet #1(A:47:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.003

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	49	GLN	0	-0.019	-0.014	3.729	-1.105	0.287	-0.010	-0.590	-0.792	0.003
4	A	50	LEU	0	-0.010	-0.006	5.653	0.478	0.478	0.000	0.000	0.000	0.000
5	A	51	GLN	0	-0.007	0.000	8.232	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	52	LEU	0	-0.030	-0.016	9.600	0.124	0.124	0.000	0.000	0.000	0.000
7	A	53	THR	0	-0.010	-0.006	13.162	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	54	GLN	0	0.016	-0.012	16.033	0.039	0.039	0.000	0.000	0.000	0.000
9	A	55	GLU	-1	-0.941	-0.953	18.937	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	56	TRP	0	-0.032	-0.022	20.841	0.025	0.025	0.000	0.000	0.000	0.000
11	A	57	ASP	-1	-0.810	-0.904	20.087	0.153	0.153	0.000	0.000	0.000	0.000
12	A	58	LYS	1	0.789	0.882	17.566	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	59	THR	0	-0.056	-0.034	23.285	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	60	PHE	0	-0.025	-0.006	22.145	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	61	PRO	0	0.032	0.009	26.420	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	62	LEU	0	0.031	0.036	23.489	0.013	0.013	0.000	0.000	0.000	0.000
17	A	63	SER	0	-0.048	-0.056	26.423	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.014	-0.005	27.473	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.837	0.893	29.709	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	66	VAL	0	0.002	0.005	23.345	0.008	0.008	0.000	0.000	0.000	0.000
21	A	67	GLU	-1	-0.902	-0.924	21.732	0.068	0.068	0.000	0.000	0.000	0.000
22	A	68	HIS	0	-0.036	-0.038	17.561	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	69	ARG	1	0.903	0.962	14.532	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	70	LYS	1	0.820	0.914	13.061	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	71	VAL	0	-0.048	-0.016	10.074	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	72	THR	0	0.016	-0.003	5.253	0.100	0.100	0.000	0.000	0.000	0.000
27	A	73	PHE	0	0.002	0.008	5.000	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	74	ALA	0	-0.006	0.007	2.612	-1.452	-0.971	1.591	-0.885	-1.187	0.003
29	A	75	ASN	0	0.019	0.010	4.470	-1.112	-1.047	0.001	-0.044	-0.022	0.000
30	A	76	ARG	1	0.852	0.882	6.983	-0.622	-0.622	0.000	0.000	0.000	0.000
31	A	77	TYR	0	-0.121	-0.078	9.275	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	78	GLY	0	-0.001	0.012	5.411	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	79	ILE	0	-0.038	-0.008	4.956	0.897	0.962	-0.001	-0.003	-0.061	0.000
34	A	80	THR	0	-0.007	0.003	2.011	-0.585	-4.819	9.155	-2.173	-2.748	-0.022
35	A	81	LEU	0	-0.008	-0.007	3.889	-1.056	-0.796	0.002	-0.152	-0.110	-0.001
36	A	82	ALA	0	0.040	0.020	6.814	0.003	0.003	0.000	0.000	0.000	0.000
37	A	83	ALA	0	-0.013	-0.016	9.252	0.048	0.048	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.768	-0.860	12.178	0.208	0.208	0.000	0.000	0.000	0.000
39	A	85	LEU	0	-0.010	-0.013	14.551	0.054	0.054	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.002	-0.015	16.514	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	87	LEU	0	-0.009	0.003	18.245	0.026	0.026	0.000	0.000	0.000	0.000
42	A	88	PRO	0	0.063	0.041	22.297	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	89	LYS	1	0.902	0.966	25.474	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	90	ASN	0	-0.074	-0.040	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	91	ARG	1	0.840	0.896	22.335	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	92	GLY	0	0.027	0.014	28.528	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	93	GLY	0	-0.003	-0.007	28.855	0.000	0.000	0.000	0.000	0.000	0.000
48	A	94	ASP	-1	-0.937	-0.955	28.609	0.117	0.117	0.000	0.000	0.000	0.000
49	A	95	ARG	1	0.819	0.906	19.463	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	96	LEU	0	0.011	-0.008	23.746	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	97	PRO	0	-0.006	0.014	23.538	0.028	0.028	0.000	0.000	0.000	0.000
52	A	98	ALA	0	0.003	-0.020	19.915	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.008	0.002	20.936	0.008	0.008	0.000	0.000	0.000	0.000
54	A	100	VAL	0	-0.025	-0.001	15.673	0.004	0.004	0.000	0.000	0.000	0.000
55	A	101	ILE	0	-0.020	-0.016	18.129	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	102	GLY	0	0.071	0.036	17.819	0.048	0.048	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.006	0.006	18.742	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	104	PRO	0	0.033	-0.015	21.004	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	105	PHE	0	-0.011	-0.009	20.044	0.031	0.031	0.000	0.000	0.000	0.000
60	A	106	GLY	0	0.041	0.025	20.224	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	107	ALA	0	-0.041	-0.010	20.722	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	108	VAL	0	-0.009	-0.003	16.981	0.052	0.052	0.000	0.000	0.000	0.000
63	A	109	LYS	1	0.783	0.855	13.421	-0.429	-0.429	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.785	-0.855	17.412	0.280	0.280	0.000	0.000	0.000	0.000
65	A	111	GLN	0	-0.004	0.005	20.475	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	112	SER	0	-0.005	-0.018	23.084	0.010	0.010	0.000	0.000	0.000	0.000
67	A	113	SER	0	0.036	0.007	19.559	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	114	GLY	0	0.058	0.035	20.490	0.007	0.007	0.000	0.000	0.000	0.000
69	A	115	LEU	0	-0.014	0.009	21.266	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	116	TYR	0	-0.017	-0.024	23.806	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	117	ALA	0	0.010	0.010	20.309	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	118	GLN	0	0.052	0.027	22.320	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	119	THR	0	-0.026	-0.029	24.213	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	120	MET	0	-0.027	-0.015	24.755	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	121	ALA	0	0.015	0.017	23.189	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	122	GLU	-1	-0.855	-0.877	25.256	0.113	0.113	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.740	0.853	28.369	-0.180	-0.180	0.000	0.000	0.000	0.000
78	A	124	GLY	0	0.030	0.027	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	125	PHE	0	0.001	-0.002	24.235	0.010	0.010	0.000	0.000	0.000	0.000
80	A	126	VAL	0	0.002	0.006	19.063	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	127	THR	0	-0.044	-0.061	19.834	0.038	0.038	0.000	0.000	0.000	0.000
82	A	128	LEU	0	0.017	0.009	12.465	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.014	0.030	16.389	0.019	0.019	0.000	0.000	0.000	0.000
84	A	130	PHE	0	-0.017	-0.019	11.809	0.006	0.006	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.717	-0.832	11.982	0.435	0.435	0.000	0.000	0.000	0.000
86	A	132	PRO	0	0.003	0.016	11.456	0.191	0.191	0.000	0.000	0.000	0.000
87	A	133	SER	0	0.037	-0.025	10.281	0.070	0.070	0.000	0.000	0.000	0.000
88	A	134	TYR	0	-0.087	-0.038	10.745	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	135	THR	0	-0.039	-0.008	12.713	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	136	GLY	0	0.062	0.021	12.780	0.056	0.056	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.800	-0.898	11.760	0.154	0.154	0.000	0.000	0.000	0.000
92	A	138	SER	0	-0.016	0.002	8.529	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	139	GLY	0	0.054	0.041	7.223	-0.193	-0.193	0.000	0.000	0.000	0.000
94	A	140	GLY	0	-0.004	-0.007	8.169	0.160	0.160	0.000	0.000	0.000	0.000
95	A	141	GLN	0	-0.014	-0.009	10.265	-0.239	-0.239	0.000	0.000	0.000	0.000
96	A	142	PRO	0	0.066	0.008	13.656	0.077	0.077	0.000	0.000	0.000	0.000
97	A	143	ARG	1	0.817	0.916	11.138	-0.510	-0.510	0.000	0.000	0.000	0.000
98	A	144	ASN	0	0.029	0.019	16.013	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	145	VAL	0	0.016	0.026	15.927	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	146	ALA	0	0.027	0.002	16.606	0.065	0.065	0.000	0.000	0.000	0.000
101	A	147	SER	0	-0.003	-0.019	17.123	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	148	PRO	0	0.050	0.038	18.228	0.058	0.058	0.000	0.000	0.000	0.000
103	A	149	ASP	-1	-0.872	-0.886	16.939	0.930	0.930	0.000	0.000	0.000	0.000
104	A	150	ILE	0	0.052	0.003	12.406	0.055	0.055	0.000	0.000	0.000	0.000
105	A	151	ASN	0	-0.020	-0.023	13.967	0.026	0.026	0.000	0.000	0.000	0.000
106	A	152	THR	0	-0.010	-0.009	15.913	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.761	-0.862	11.504	1.804	1.804	0.000	0.000	0.000	0.000
108	A	154	ASP	-1	-0.708	-0.834	11.236	1.662	1.662	0.000	0.000	0.000	0.000
109	A	155	PHE	0	-0.022	-0.013	12.432	0.034	0.034	0.000	0.000	0.000	0.000
110	A	156	SER	0	-0.001	-0.032	14.704	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	157	ALA	0	0.003	0.022	8.931	0.013	0.013	0.000	0.000	0.000	0.000
112	A	158	ALA	0	-0.006	-0.008	10.456	0.106	0.106	0.000	0.000	0.000	0.000
113	A	159	VAL	0	-0.015	-0.012	12.193	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	160	ASP	-1	-0.812	-0.871	10.796	1.476	1.476	0.000	0.000	0.000	0.000
115	A	161	PHE	0	-0.026	-0.015	8.782	-0.172	-0.172	0.000	0.000	0.000	0.000
116	A	162	ILE	0	0.006	-0.008	11.500	-0.206	-0.206	0.000	0.000	0.000	0.000
117	A	163	SER	0	-0.031	-0.034	14.925	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	164	LEU	0	-0.082	-0.050	10.929	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	165	LEU	0	-0.014	0.023	13.820	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	166	PRO	0	-0.041	-0.021	15.986	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	167	GLU	-1	-0.811	-0.920	18.107	0.198	0.198	0.000	0.000	0.000	0.000
122	A	168	VAL	0	0.026	0.028	18.399	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	169	ASN	0	0.008	0.012	20.951	0.005	0.005	0.000	0.000	0.000	0.000
124	A	170	ARG	1	0.973	0.973	16.744	-0.402	-0.402	0.000	0.000	0.000	0.000
125	A	171	GLU	-1	-0.843	-0.904	20.837	0.393	0.393	0.000	0.000	0.000	0.000
126	A	172	ARG	1	0.808	0.915	23.642	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	173	ILE	0	0.051	0.027	18.857	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	174	GLY	0	0.015	0.016	22.263	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	175	VAL	0	-0.020	-0.010	19.410	0.037	0.037	0.000	0.000	0.000	0.000
130	A	176	ILE	0	0.021	0.003	21.581	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	177	GLY	0	0.032	0.007	21.780	0.042	0.042	0.000	0.000	0.000	0.000
132	A	178	ILE	0	0.007	0.005	22.855	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	179	CYM	-1	-0.757	-0.751	23.960	0.340	0.340	0.000	0.000	0.000	0.000
134	A	180	GLY	0	0.035	-0.007	24.361	0.008	0.008	0.000	0.000	0.000	0.000
135	A	181	TRP	0	-0.011	-0.008	15.235	0.014	0.014	0.000	0.000	0.000	0.000
136	A	182	GLY	0	-0.010	0.003	22.102	0.023	0.023	0.000	0.000	0.000	0.000
137	A	183	GLY	0	0.003	-0.004	25.061	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	184	MET	0	0.025	-0.001	19.279	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	185	ALA	0	0.021	0.026	21.035	0.038	0.038	0.000	0.000	0.000	0.000
140	A	186	LEU	0	-0.021	-0.017	22.027	0.004	0.004	0.000	0.000	0.000	0.000
141	A	187	ASN	0	-0.003	-0.018	21.372	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.034	0.017	18.845	0.005	0.005	0.000	0.000	0.000	0.000
143	A	189	VAL	0	0.015	0.003	20.657	0.004	0.004	0.000	0.000	0.000	0.000
144	A	190	ALA	0	0.007	0.019	23.110	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	191	VAL	0	0.007	0.000	20.655	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	192	ASP	-1	-0.763	-0.817	17.801	0.806	0.806	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.815	0.881	21.007	-0.421	-0.421	0.000	0.000	0.000	0.000
148	A	194	ARG	1	0.773	0.854	14.747	-1.017	-1.017	0.000	0.000	0.000	0.000
149	A	195	VAL	0	-0.027	0.003	20.081	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	196	LYS	1	0.837	0.906	22.500	-0.406	-0.406	0.000	0.000	0.000	0.000
151	A	197	ALA	0	0.014	0.008	25.400	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	198	VAL	0	-0.001	-0.002	24.656	0.033	0.033	0.000	0.000	0.000	0.000
153	A	199	VAL	0	0.011	0.024	25.959	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	200	THR	0	-0.030	-0.019	26.003	0.023	0.023	0.000	0.000	0.000	0.000
155	A	201	SER	0	0.024	-0.006	27.216	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	202	THR	0	0.002	-0.019	28.312	0.009	0.009	0.000	0.000	0.000	0.000
157	A	203	MET	0	-0.043	-0.005	27.881	0.007	0.007	0.000	0.000	0.000	0.000
158	A	204	TYR	0	0.056	0.019	27.566	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	205	ASP	-1	-0.800	-0.873	27.180	0.375	0.375	0.000	0.000	0.000	0.000
160	A	206	MET	0	0.019	-0.014	23.637	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	207	THR	0	-0.007	-0.001	25.222	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	208	ARG	1	0.908	0.969	27.501	-0.263	-0.263	0.000	0.000	0.000	0.000
163	A	209	VAL	0	-0.036	-0.015	28.666	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	210	MET	0	-0.017	0.007	24.049	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	211	SER	0	-0.043	-0.017	30.019	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.831	0.901	32.246	-0.227	-0.227	0.000	0.000	0.000	0.000
167	A	213	GLY	0	0.072	0.050	33.779	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	214	TYR	0	0.002	-0.003	32.060	0.009	0.009	0.000	0.000	0.000	0.000
169	A	215	ASN	0	-0.043	-0.021	36.451	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.837	-0.917	37.444	0.200	0.200	0.000	0.000	0.000	0.000
171	A	217	SER	0	0.012	-0.001	38.534	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	218	VAL	0	-0.047	-0.001	35.866	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	219	THR	0	0.023	0.006	39.073	0.004	0.004	0.000	0.000	0.000	0.000
174	A	220	LEU	0	0.060	0.014	38.904	0.006	0.006	0.000	0.000	0.000	0.000
175	A	221	GLU	-1	-0.800	-0.865	39.971	0.145	0.145	0.000	0.000	0.000	0.000
176	A	222	GLN	0	0.072	0.049	39.542	0.006	0.006	0.000	0.000	0.000	0.000
177	A	223	ARG	1	0.872	0.934	31.840	-0.250	-0.250	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.038	-0.044	35.855	0.011	0.011	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.898	0.937	37.337	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	226	THR	0	-0.017	-0.017	32.659	0.001	0.001	0.000	0.000	0.000	0.000
181	A	227	LEU	0	-0.024	-0.022	31.251	0.009	0.009	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.915	-0.953	33.279	0.156	0.156	0.000	0.000	0.000	0.000
183	A	229	GLN	0	-0.038	-0.027	34.877	0.002	0.002	0.000	0.000	0.000	0.000
184	A	230	LEU	0	-0.012	-0.008	28.711	0.004	0.004	0.000	0.000	0.000	0.000
185	A	231	GLY	0	0.000	0.005	30.283	0.009	0.009	0.000	0.000	0.000	0.000
186	A	232	GLN	0	0.013	-0.002	31.819	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	233	GLN	0	-0.015	-0.014	28.552	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	234	ARG	1	0.948	0.976	23.686	-0.326	-0.326	0.000	0.000	0.000	0.000
189	A	235	TRP	0	-0.012	0.003	28.223	0.000	0.000	0.000	0.000	0.000	0.000
190	A	236	LYS	1	0.946	0.974	30.471	-0.164	-0.164	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.833	-0.915	25.314	0.249	0.249	0.000	0.000	0.000	0.000
192	A	238	ALA	0	-0.055	-0.032	26.038	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	239	GLU	-1	-0.963	-0.978	27.100	0.111	0.111	0.000	0.000	0.000	0.000
194	A	240	SER	0	-0.058	-0.021	27.605	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	241	GLY	0	-0.018	-0.001	24.492	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	242	THR	0	-0.067	-0.035	21.907	0.022	0.022	0.000	0.000	0.000	0.000
197	A	243	PRO	0	-0.037	-0.016	20.740	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	244	ALA	0	0.030	0.023	23.927	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	245	TYR	0	-0.065	-0.062	19.276	0.015	0.015	0.000	0.000	0.000	0.000
200	A	246	GLN	0	-0.069	-0.016	25.641	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	247	PRO	0	0.012	-0.005	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	248	PRO	0	0.041	0.027	28.461	0.016	0.016	0.000	0.000	0.000	0.000
203	A	249	TYR	0	-0.090	-0.059	25.976	0.008	0.008	0.000	0.000	0.000	0.000
204	A	250	ASN	0	-0.077	-0.054	28.356	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	251	GLU	-1	-0.869	-0.925	31.587	0.130	0.130	0.000	0.000	0.000	0.000
206	A	252	LEU	0	-0.032	-0.018	34.223	0.003	0.003	0.000	0.000	0.000	0.000
207	A	253	LYS	1	0.842	0.906	34.770	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	254	GLY	0	-0.029	-0.006	40.518	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	255	GLY	0	-0.021	-0.019	42.932	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.792	-0.880	37.767	0.133	0.133	0.000	0.000	0.000	0.000
211	A	257	ALA	0	0.008	0.000	39.475	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	258	GLN	0	0.047	-0.005	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	PHE	0	-0.003	0.001	34.282	0.001	0.001	0.000	0.000	0.000	0.000
214	A	260	LEU	0	-0.035	-0.019	34.188	0.011	0.011	0.000	0.000	0.000	0.000
215	A	261	VAL	0	0.037	0.023	35.179	0.003	0.003	0.000	0.000	0.000	0.000
216	A	262	ASP	-1	-0.862	-0.920	35.434	0.152	0.152	0.000	0.000	0.000	0.000
217	A	263	TYR	0	-0.046	-0.054	29.989	0.006	0.006	0.000	0.000	0.000	0.000
218	A	264	HIS	0	-0.020	-0.008	31.398	0.004	0.004	0.000	0.000	0.000	0.000
219	A	265	ASP	-1	-0.848	-0.919	32.950	0.126	0.126	0.000	0.000	0.000	0.000
220	A	266	TYR	0	-0.071	-0.023	26.351	0.003	0.003	0.000	0.000	0.000	0.000
221	A	267	TYR	0	0.003	-0.021	24.814	0.010	0.010	0.000	0.000	0.000	0.000
222	A	268	MET	0	0.011	0.018	28.543	0.006	0.006	0.000	0.000	0.000	0.000
223	A	269	THR	0	-0.002	0.004	31.174	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.004	-0.027	30.917	0.009	0.009	0.000	0.000	0.000	0.000
225	A	271	ARG	1	0.751	0.872	30.723	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	272	GLY	0	0.071	0.022	27.906	0.005	0.005	0.000	0.000	0.000	0.000
227	A	273	TYR	0	-0.043	0.001	26.378	0.018	0.018	0.000	0.000	0.000	0.000
228	A	274	HIS	0	0.007	-0.015	20.000	0.011	0.011	0.000	0.000	0.000	0.000
229	A	275	PRO	0	0.005	0.003	22.223	0.018	0.018	0.000	0.000	0.000	0.000
230	A	276	ARG	1	0.779	0.877	16.215	-0.215	-0.215	0.000	0.000	0.000	0.000
231	A	277	ALA	0	-0.025	0.006	19.152	0.043	0.043	0.000	0.000	0.000	0.000
232	A	278	VAL	0	-0.006	0.016	19.616	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	279	ASN	0	-0.011	-0.039	22.169	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	280	SER	0	-0.046	-0.027	24.361	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	281	GLY	0	0.054	0.032	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	282	ASN	0	-0.094	-0.025	23.017	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	283	ALA	0	0.044	0.003	23.360	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	284	TRP	0	-0.013	0.004	17.672	0.029	0.029	0.000	0.000	0.000	0.000
239	A	285	THR	0	0.067	0.038	20.461	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	286	MET	0	-0.008	-0.021	23.195	0.004	0.004	0.000	0.000	0.000	0.000
241	A	287	THR	0	-0.007	-0.009	24.447	0.010	0.010	0.000	0.000	0.000	0.000
242	A	288	THR	0	-0.015	-0.003	21.410	0.033	0.033	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.023	-0.009	23.200	0.027	0.027	0.000	0.000	0.000	0.000
244	A	290	LEU	0	-0.007	0.009	24.919	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.003	0.011	21.746	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	292	PHE	0	0.038	0.001	20.429	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	293	MET	0	-0.054	-0.022	25.322	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	294	ASN	0	-0.040	-0.025	26.993	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	295	MET	0	0.003	0.021	23.293	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	296	PRO	0	0.009	0.005	25.440	0.023	0.023	0.000	0.000	0.000	0.000
251	A	297	ILE	0	-0.014	0.008	23.062	0.025	0.025	0.000	0.000	0.000	0.000
252	A	298	LEU	0	-0.042	-0.042	25.925	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	299	THR	0	0.005	0.011	27.933	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	300	TYR	0	0.016	0.002	26.705	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	301	ILE	0	0.024	0.017	28.847	0.004	0.004	0.000	0.000	0.000	0.000
256	A	302	LYS	1	0.924	0.957	29.826	-0.227	-0.227	0.000	0.000	0.000	0.000
257	A	303	GLU	-1	-0.915	-0.952	29.013	0.328	0.328	0.000	0.000	0.000	0.000
258	A	304	ILE	0	-0.044	-0.010	26.909	0.016	0.016	0.000	0.000	0.000	0.000
259	A	305	SER	0	-0.022	-0.011	29.158	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	306	PRO	0	0.007	-0.023	31.997	0.008	0.008	0.000	0.000	0.000	0.000
261	A	307	ARG	1	0.737	0.884	24.419	-0.418	-0.418	0.000	0.000	0.000	0.000
262	A	308	PRO	0	-0.018	0.002	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	309	ILE	0	0.008	-0.010	29.541	0.023	0.023	0.000	0.000	0.000	0.000
264	A	310	LEU	0	0.001	0.011	30.464	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	311	LEU	0	-0.059	-0.027	30.732	0.017	0.017	0.000	0.000	0.000	0.000
266	A	312	ILE	0	0.040	0.020	31.348	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	313	HIS	0	-0.008	0.002	32.416	0.007	0.007	0.000	0.000	0.000	0.000
268	A	314	GLY	0	0.027	0.044	34.845	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	315	GLU	-1	-0.855	-0.943	37.222	0.133	0.133	0.000	0.000	0.000	0.000
270	A	316	ARG	1	0.904	0.964	40.342	-0.128	-0.128	0.000	0.000	0.000	0.000
271	A	317	ALA	0	-0.014	0.013	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	318	HIS	0	0.041	0.011	33.327	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	319	SER	0	-0.022	-0.017	32.805	0.000	0.000	0.000	0.000	0.000	0.000
274	A	320	ARG	1	0.830	0.889	34.474	-0.150	-0.150	0.000	0.000	0.000	0.000
275	A	321	TYR	0	0.087	0.043	34.748	0.005	0.005	0.000	0.000	0.000	0.000
276	A	322	PHE	0	-0.023	-0.010	31.665	0.006	0.006	0.000	0.000	0.000	0.000
277	A	323	SER	0	0.049	0.026	32.366	0.011	0.011	0.000	0.000	0.000	0.000
278	A	324	GLU	-1	-0.810	-0.877	33.876	0.176	0.176	0.000	0.000	0.000	0.000
279	A	325	THR	0	-0.060	-0.028	34.650	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	326	ALA	0	0.000	-0.005	31.394	0.001	0.001	0.000	0.000	0.000	0.000
281	A	327	TYR	0	0.027	0.010	33.304	0.001	0.001	0.000	0.000	0.000	0.000
282	A	328	ALA	0	-0.015	-0.004	35.673	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	329	ALA	0	-0.044	-0.017	33.931	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	330	ALA	0	0.013	0.009	32.918	0.004	0.004	0.000	0.000	0.000	0.000
285	A	331	ALA	0	-0.011	-0.003	34.274	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	332	GLU	-1	-0.836	-0.908	35.223	0.199	0.199	0.000	0.000	0.000	0.000
287	A	333	PRO	0	-0.019	0.007	34.184	0.003	0.003	0.000	0.000	0.000	0.000
288	A	334	LYS	1	0.816	0.891	34.287	-0.189	-0.189	0.000	0.000	0.000	0.000
289	A	335	GLU	-1	-0.821	-0.902	34.994	0.175	0.175	0.000	0.000	0.000	0.000
290	A	336	LEU	0	-0.023	-0.006	35.172	0.015	0.015	0.000	0.000	0.000	0.000
291	A	337	LEU	0	-0.003	-0.001	35.432	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	338	ILE	0	-0.003	-0.017	36.664	0.008	0.008	0.000	0.000	0.000	0.000
293	A	339	VAL	0	0.001	0.000	36.092	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	340	PRO	0	0.021	0.000	39.243	0.001	0.001	0.000	0.000	0.000	0.000
295	A	341	GLY	0	0.001	-0.029	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	342	ALA	0	-0.020	0.018	37.239	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	343	SER	0	-0.016	-0.025	36.794	0.007	0.007	0.000	0.000	0.000	0.000
298	A	344	HIS	1	0.835	0.861	29.126	-0.247	-0.247	0.000	0.000	0.000	0.000
299	A	345	VAL	0	0.021	-0.002	31.382	0.011	0.011	0.000	0.000	0.000	0.000
300	A	346	ASP	-1	-0.796	-0.871	32.423	0.153	0.153	0.000	0.000	0.000	0.000
301	A	347	LEU	0	-0.016	-0.017	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	348	TYR	0	-0.059	-0.083	27.371	0.017	0.017	0.000	0.000	0.000	0.000
303	A	349	ASP	-1	-0.712	-0.842	28.305	0.181	0.181	0.000	0.000	0.000	0.000
304	A	350	ARG	1	0.905	0.976	30.603	-0.153	-0.153	0.000	0.000	0.000	0.000
305	A	351	LEU	0	0.056	0.014	31.440	0.005	0.005	0.000	0.000	0.000	0.000
306	A	352	ASP	-1	-0.861	-0.911	34.474	0.132	0.132	0.000	0.000	0.000	0.000
307	A	353	ARG	1	0.794	0.886	35.515	-0.137	-0.137	0.000	0.000	0.000	0.000
308	A	354	ILE	0	-0.022	-0.002	29.823	0.006	0.006	0.000	0.000	0.000	0.000
309	A	355	PRO	0	0.002	0.014	33.018	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	356	PHE	0	0.069	0.003	27.606	0.008	0.008	0.000	0.000	0.000	0.000
311	A	357	ASP	-1	-0.825	-0.877	32.428	0.153	0.153	0.000	0.000	0.000	0.000
312	A	358	ARG	1	0.847	0.915	34.596	-0.187	-0.187	0.000	0.000	0.000	0.000
313	A	359	ILE	0	0.008	0.005	28.266	0.008	0.008	0.000	0.000	0.000	0.000
314	A	360	ALA	0	0.020	-0.003	30.132	0.013	0.013	0.000	0.000	0.000	0.000
315	A	361	GLY	0	0.059	0.032	31.157	0.002	0.002	0.000	0.000	0.000	0.000
316	A	362	PHE	0	-0.054	-0.038	28.971	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	363	PHE	0	-0.007	-0.027	25.864	0.008	0.008	0.000	0.000	0.000	0.000
318	A	364	ASP	-1	-0.916	-0.941	29.566	0.195	0.195	0.000	0.000	0.000	0.000
319	A	365	GLU	-1	-0.943	-0.959	31.754	0.188	0.188	0.000	0.000	0.000	0.000
320	A	366	HIS	1	0.798	0.893	30.115	-0.223	-0.223	0.000	0.000	0.000	0.000
321	A	367	LEU	0	-0.026	0.015	24.828	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ASN)