FMO DATABASE

FMODB ID: 39Y1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5042683.726555
FMO2-HF: Nuclear repulsion	4916790.163453
FMO2-HF: Total energy	-125893.563103
FMO2-MP2: Total energy	-126261.051214

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.
-4.408	-3.805	7.14	-3.323	-4.42	-0.011

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 : 0.026 / 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	-0.007	-0.006	3.880	-1.551	-0.185	-0.006	-0.622	-0.738	0.003
4	A	50	LEU	0	-0.002	-0.004	6.205	0.496	0.496	0.000	0.000	0.000	0.000
5	A	51	GLN	0	-0.016	-0.008	8.813	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	52	LEU	0	-0.019	-0.007	10.037	0.096	0.096	0.000	0.000	0.000	0.000
7	A	53	THR	0	-0.015	-0.005	13.335	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	54	GLN	0	0.000	-0.027	15.974	0.032	0.032	0.000	0.000	0.000	0.000
9	A	55	GLU	-1	-0.924	-0.944	18.752	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	56	TRP	0	-0.031	-0.022	21.022	0.019	0.019	0.000	0.000	0.000	0.000
11	A	57	ASP	-1	-0.829	-0.911	20.267	0.113	0.113	0.000	0.000	0.000	0.000
12	A	58	LYS	1	0.787	0.871	18.053	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	59	THR	0	-0.046	-0.035	23.677	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	60	PHE	0	-0.022	-0.004	22.196	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	61	PRO	0	0.042	0.014	26.752	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	62	LEU	0	0.030	0.040	23.830	0.011	0.011	0.000	0.000	0.000	0.000
17	A	63	SER	0	-0.051	-0.057	26.756	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.028	0.001	27.729	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.832	0.893	29.972	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	66	VAL	0	-0.005	0.004	23.650	0.005	0.005	0.000	0.000	0.000	0.000
21	A	67	GLU	-1	-0.882	-0.913	21.727	0.034	0.034	0.000	0.000	0.000	0.000
22	A	68	HIS	0	-0.023	-0.029	17.635	0.002	0.002	0.000	0.000	0.000	0.000
23	A	69	ARG	1	0.853	0.908	14.940	-0.170	-0.170	0.000	0.000	0.000	0.000
24	A	70	LYS	1	0.834	0.931	13.432	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	71	VAL	0	-0.051	-0.019	10.072	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	72	THR	0	0.014	-0.003	5.242	0.100	0.100	0.000	0.000	0.000	0.000
27	A	73	PHE	0	-0.012	0.001	4.908	0.063	0.063	0.000	0.000	0.000	0.000
28	A	74	ALA	0	-0.005	0.007	2.740	-2.031	-1.116	0.871	-0.710	-1.076	0.005
29	A	75	ASN	0	0.043	0.020	4.247	-0.907	-0.840	0.002	-0.047	-0.022	0.000
30	A	76	ARG	1	0.845	0.883	6.959	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	77	TYR	0	-0.103	-0.070	9.128	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	78	GLY	0	0.002	0.010	4.991	-0.185	-0.185	0.000	0.000	0.000	0.000
33	A	79	ILE	0	-0.039	-0.013	4.507	0.980	1.062	-0.001	-0.010	-0.071	0.000
34	A	80	THR	0	-0.036	-0.010	2.079	-2.377	-4.378	6.274	-1.826	-2.447	-0.019
35	A	81	LEU	0	0.000	0.006	4.049	-0.595	-0.421	0.000	-0.108	-0.066	0.000
36	A	82	ALA	0	0.032	0.010	6.611	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	83	ALA	0	-0.028	-0.022	9.358	0.043	0.043	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.716	-0.821	12.290	0.124	0.124	0.000	0.000	0.000	0.000
39	A	85	LEU	0	-0.023	-0.016	14.697	0.057	0.057	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.022	-0.037	16.483	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	87	LEU	0	-0.016	-0.006	18.465	0.023	0.023	0.000	0.000	0.000	0.000
42	A	88	PRO	0	0.044	0.041	22.469	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	89	LYS	1	0.883	0.953	25.830	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	90	ASN	0	-0.067	-0.040	27.730	0.002	0.002	0.000	0.000	0.000	0.000
45	A	91	ARG	1	0.828	0.891	22.173	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	92	GLY	0	0.043	0.025	28.311	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	93	GLY	0	-0.016	-0.013	28.487	0.002	0.002	0.000	0.000	0.000	0.000
48	A	94	ASP	-1	-0.940	-0.963	28.250	0.090	0.090	0.000	0.000	0.000	0.000
49	A	95	ARG	1	0.811	0.896	19.422	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	96	LEU	0	0.020	0.014	23.869	0.005	0.005	0.000	0.000	0.000	0.000
51	A	97	PRO	0	-0.001	0.010	24.043	0.022	0.022	0.000	0.000	0.000	0.000
52	A	98	ALA	0	-0.008	-0.023	20.077	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	99	ILE	0	-0.001	0.001	20.989	0.013	0.013	0.000	0.000	0.000	0.000
54	A	100	VAL	0	-0.016	0.007	15.667	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	101	ILE	0	-0.018	-0.017	18.021	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	102	GLY	0	0.060	0.027	17.753	0.038	0.038	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.001	0.011	18.742	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	104	PRO	0	0.039	-0.003	20.747	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	105	PHE	0	-0.026	-0.011	20.358	0.026	0.026	0.000	0.000	0.000	0.000
60	A	106	GLY	0	0.040	0.030	20.419	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	107	ALA	0	-0.032	-0.008	21.263	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	108	VAL	0	-0.010	-0.004	16.890	0.040	0.040	0.000	0.000	0.000	0.000
63	A	109	LYS	1	0.784	0.863	13.673	-0.314	-0.314	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.765	-0.839	17.765	0.201	0.201	0.000	0.000	0.000	0.000
65	A	111	GLN	0	0.002	0.009	20.755	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	112	SER	0	-0.012	-0.027	23.111	0.010	0.010	0.000	0.000	0.000	0.000
67	A	113	SER	0	0.029	-0.005	19.782	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	114	GLY	0	0.071	0.037	20.608	0.009	0.009	0.000	0.000	0.000	0.000
69	A	115	LEU	0	-0.013	0.015	21.319	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	116	TYR	0	-0.007	-0.019	23.974	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	117	ALA	0	0.002	0.014	20.513	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	118	GLN	0	0.046	0.019	22.507	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	119	THR	0	-0.046	-0.040	24.468	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	120	MET	0	-0.026	-0.015	24.897	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	121	ALA	0	0.013	0.018	23.522	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	122	GLU	-1	-0.860	-0.892	25.563	0.083	0.083	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.763	0.863	28.590	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	124	GLY	0	0.037	0.030	28.402	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	125	PHE	0	0.007	-0.004	24.134	0.006	0.006	0.000	0.000	0.000	0.000
80	A	126	VAL	0	-0.004	-0.002	19.024	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	127	THR	0	-0.041	-0.042	19.914	0.028	0.028	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.010	0.002	12.461	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.017	0.020	16.271	0.013	0.013	0.000	0.000	0.000	0.000
84	A	130	PHE	0	-0.010	-0.017	11.940	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.720	-0.835	12.471	0.329	0.329	0.000	0.000	0.000	0.000
86	A	132	PRO	0	-0.001	0.015	11.865	0.127	0.127	0.000	0.000	0.000	0.000
87	A	133	SER	0	0.030	-0.028	10.514	0.050	0.050	0.000	0.000	0.000	0.000
88	A	134	TYR	0	-0.074	-0.028	10.979	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	135	THR	0	-0.041	-0.015	12.902	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	136	GLY	0	0.052	0.010	13.079	0.033	0.033	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.790	-0.891	11.960	0.103	0.103	0.000	0.000	0.000	0.000
92	A	138	SER	0	-0.026	-0.009	8.866	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	139	GLY	0	0.065	0.038	7.165	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	140	GLY	0	-0.003	-0.002	8.176	0.102	0.102	0.000	0.000	0.000	0.000
95	A	141	GLN	0	-0.013	-0.013	10.308	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	142	PRO	0	0.040	0.008	13.809	0.067	0.067	0.000	0.000	0.000	0.000
97	A	143	ARG	1	0.842	0.921	11.506	-0.459	-0.459	0.000	0.000	0.000	0.000
98	A	144	ASN	0	0.003	0.013	16.395	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	145	VAL	0	0.008	0.014	16.144	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	146	ALA	0	0.041	0.016	16.515	0.060	0.060	0.000	0.000	0.000	0.000
101	A	147	SER	0	-0.002	-0.014	17.387	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	148	PRO	0	0.052	0.040	18.118	0.054	0.054	0.000	0.000	0.000	0.000
103	A	149	ASP	-1	-0.857	-0.879	16.720	0.802	0.802	0.000	0.000	0.000	0.000
104	A	150	ILE	0	0.041	0.009	12.557	0.039	0.039	0.000	0.000	0.000	0.000
105	A	151	ASN	0	-0.020	-0.026	13.906	0.026	0.026	0.000	0.000	0.000	0.000
106	A	152	THR	0	-0.013	-0.008	16.047	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.770	-0.867	11.422	1.474	1.474	0.000	0.000	0.000	0.000
108	A	154	ASP	-1	-0.729	-0.841	11.260	1.279	1.279	0.000	0.000	0.000	0.000
109	A	155	PHE	0	-0.017	-0.011	12.381	0.016	0.016	0.000	0.000	0.000	0.000
110	A	156	SER	0	0.005	-0.024	14.681	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	157	ALA	0	0.015	0.021	8.854	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	158	ALA	0	0.000	0.000	10.490	0.075	0.075	0.000	0.000	0.000	0.000
113	A	159	VAL	0	-0.005	-0.011	12.135	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	160	ASP	-1	-0.825	-0.882	10.651	1.222	1.222	0.000	0.000	0.000	0.000
115	A	161	PHE	0	-0.014	-0.010	8.808	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	162	ILE	0	0.015	0.000	11.203	-0.177	-0.177	0.000	0.000	0.000	0.000
117	A	163	SER	0	-0.038	-0.033	14.822	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	164	LEU	0	-0.050	-0.025	10.751	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	165	LEU	0	-0.004	0.028	13.880	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	166	PRO	0	-0.026	-0.011	15.917	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	167	GLU	-1	-0.797	-0.892	18.243	0.135	0.135	0.000	0.000	0.000	0.000
122	A	168	VAL	0	0.026	0.029	18.703	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	169	ASN	0	0.016	0.004	21.291	0.009	0.009	0.000	0.000	0.000	0.000
124	A	170	ARG	1	0.915	0.937	16.943	-0.347	-0.347	0.000	0.000	0.000	0.000
125	A	171	GLU	-1	-0.835	-0.899	20.775	0.329	0.329	0.000	0.000	0.000	0.000
126	A	172	ARG	1	0.839	0.929	23.821	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	173	ILE	0	0.054	0.029	19.049	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	174	GLY	0	0.014	0.012	22.255	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	175	VAL	0	-0.017	-0.013	19.417	0.032	0.032	0.000	0.000	0.000	0.000
130	A	176	ILE	0	0.010	0.000	21.649	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	177	GLY	0	0.034	0.009	21.878	0.029	0.029	0.000	0.000	0.000	0.000
132	A	178	ILE	0	0.020	0.009	22.853	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	179	CYM	-1	-0.786	-0.726	23.981	0.272	0.272	0.000	0.000	0.000	0.000
134	A	180	GLY	0	0.004	-0.032	24.739	0.008	0.008	0.000	0.000	0.000	0.000
135	A	181	TRP	0	-0.009	-0.009	15.292	0.015	0.015	0.000	0.000	0.000	0.000
136	A	182	GLY	0	-0.007	-0.002	22.302	0.019	0.019	0.000	0.000	0.000	0.000
137	A	183	GLY	0	0.018	-0.001	25.119	0.001	0.001	0.000	0.000	0.000	0.000
138	A	184	MET	0	0.022	0.003	19.247	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	185	ALA	0	0.022	0.029	20.868	0.031	0.031	0.000	0.000	0.000	0.000
140	A	186	LEU	0	-0.010	-0.013	21.938	0.004	0.004	0.000	0.000	0.000	0.000
141	A	187	ASN	0	0.003	-0.018	21.364	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.043	0.026	18.734	0.009	0.009	0.000	0.000	0.000	0.000
143	A	189	VAL	0	0.010	0.005	20.487	0.000	0.000	0.000	0.000	0.000	0.000
144	A	190	ALA	0	0.000	0.011	22.902	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	191	VAL	0	-0.002	0.006	20.464	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	192	ASP	-1	-0.759	-0.843	17.720	0.647	0.647	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.804	0.873	20.878	-0.362	-0.362	0.000	0.000	0.000	0.000
148	A	194	ARG	1	0.769	0.859	14.812	-0.828	-0.828	0.000	0.000	0.000	0.000
149	A	195	VAL	0	-0.008	0.021	20.058	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	196	LYS	1	0.823	0.887	22.513	-0.322	-0.322	0.000	0.000	0.000	0.000
151	A	197	ALA	0	0.009	0.005	25.426	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	198	VAL	0	0.001	0.001	24.653	0.026	0.026	0.000	0.000	0.000	0.000
153	A	199	VAL	0	0.008	0.016	25.790	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	200	THR	0	-0.042	-0.028	25.817	0.021	0.021	0.000	0.000	0.000	0.000
155	A	201	SER	0	0.028	-0.003	27.349	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	202	THR	0	0.005	-0.023	28.325	0.007	0.007	0.000	0.000	0.000	0.000
157	A	203	MET	0	-0.049	0.016	27.858	0.001	0.001	0.000	0.000	0.000	0.000
158	A	204	TYR	0	0.028	0.003	27.597	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	205	ASP	-1	-0.827	-0.892	27.362	0.306	0.306	0.000	0.000	0.000	0.000
160	A	206	MET	0	0.039	0.013	23.613	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	207	THR	0	-0.021	-0.013	25.316	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	208	ARG	1	0.874	0.930	27.597	-0.216	-0.216	0.000	0.000	0.000	0.000
163	A	209	VAL	0	-0.031	-0.013	28.478	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	210	MET	0	-0.006	0.011	24.190	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	211	SER	0	-0.040	-0.021	29.927	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.865	0.915	32.093	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	213	GLY	0	0.056	0.050	33.692	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	214	TYR	0	0.009	0.000	31.864	0.008	0.008	0.000	0.000	0.000	0.000
169	A	215	ASN	0	-0.032	-0.016	36.234	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.819	-0.889	37.132	0.172	0.172	0.000	0.000	0.000	0.000
171	A	217	SER	0	0.000	-0.005	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	218	VAL	0	-0.036	0.005	35.944	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	219	THR	0	0.028	0.004	38.965	0.004	0.004	0.000	0.000	0.000	0.000
174	A	220	LEU	0	0.050	0.010	38.811	0.006	0.006	0.000	0.000	0.000	0.000
175	A	221	GLU	-1	-0.800	-0.863	39.951	0.129	0.129	0.000	0.000	0.000	0.000
176	A	222	GLN	0	0.049	0.035	39.333	0.008	0.008	0.000	0.000	0.000	0.000
177	A	223	ARG	1	0.860	0.941	31.958	-0.215	-0.215	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.036	-0.031	35.677	0.011	0.011	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.902	0.929	37.029	-0.124	-0.124	0.000	0.000	0.000	0.000
180	A	226	THR	0	-0.016	-0.020	32.618	0.002	0.002	0.000	0.000	0.000	0.000
181	A	227	LEU	0	-0.014	-0.014	31.127	0.009	0.009	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.902	-0.948	33.309	0.143	0.143	0.000	0.000	0.000	0.000
183	A	229	GLN	0	-0.039	-0.028	35.301	0.001	0.001	0.000	0.000	0.000	0.000
184	A	230	LEU	0	-0.012	-0.014	28.881	0.003	0.003	0.000	0.000	0.000	0.000
185	A	231	GLY	0	0.003	0.003	30.507	0.011	0.011	0.000	0.000	0.000	0.000
186	A	232	GLN	0	-0.010	-0.013	32.129	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	233	GLN	0	-0.023	-0.017	28.775	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	234	ARG	1	0.951	0.971	23.867	-0.299	-0.299	0.000	0.000	0.000	0.000
189	A	235	TRP	0	-0.027	0.003	28.212	0.004	0.004	0.000	0.000	0.000	0.000
190	A	236	LYS	1	0.951	0.969	30.160	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.820	-0.890	25.353	0.246	0.246	0.000	0.000	0.000	0.000
192	A	238	ALA	0	-0.050	-0.018	25.711	0.011	0.011	0.000	0.000	0.000	0.000
193	A	239	GLU	-1	-0.966	-0.986	27.051	0.120	0.120	0.000	0.000	0.000	0.000
194	A	240	SER	0	-0.030	-0.014	26.921	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	241	GLY	0	-0.008	0.008	24.589	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	242	THR	0	-0.053	-0.039	21.878	0.022	0.022	0.000	0.000	0.000	0.000
197	A	243	PRO	0	-0.036	-0.002	21.299	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	244	ALA	0	0.035	0.019	24.262	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	245	TYR	0	-0.063	-0.058	19.481	0.018	0.018	0.000	0.000	0.000	0.000
200	A	246	GLN	0	-0.061	-0.015	25.728	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	247	PRO	0	0.022	-0.006	28.383	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	248	PRO	0	0.022	0.025	28.804	0.013	0.013	0.000	0.000	0.000	0.000
203	A	249	TYR	0	-0.055	-0.040	26.475	0.003	0.003	0.000	0.000	0.000	0.000
204	A	250	ASN	0	-0.065	-0.056	28.455	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	251	GLU	-1	-0.820	-0.896	31.668	0.113	0.113	0.000	0.000	0.000	0.000
206	A	252	LEU	0	-0.028	-0.007	34.132	0.003	0.003	0.000	0.000	0.000	0.000
207	A	253	LYS	1	0.747	0.851	34.962	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	254	GLY	0	-0.008	-0.006	40.554	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	255	GLY	0	-0.021	-0.006	43.261	0.000	0.000	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.801	-0.890	38.067	0.111	0.111	0.000	0.000	0.000	0.000
211	A	257	ALA	0	0.009	0.003	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	258	GLN	0	0.010	-0.016	39.234	0.000	0.000	0.000	0.000	0.000	0.000
213	A	259	PHE	0	0.011	0.003	34.604	0.000	0.000	0.000	0.000	0.000	0.000
214	A	260	LEU	0	-0.017	-0.010	34.092	0.009	0.009	0.000	0.000	0.000	0.000
215	A	261	VAL	0	0.042	0.031	35.176	0.002	0.002	0.000	0.000	0.000	0.000
216	A	262	ASP	-1	-0.851	-0.919	35.530	0.126	0.126	0.000	0.000	0.000	0.000
217	A	263	TYR	0	-0.044	-0.052	30.290	0.004	0.004	0.000	0.000	0.000	0.000
218	A	264	HIS	0	-0.023	-0.013	31.583	0.003	0.003	0.000	0.000	0.000	0.000
219	A	265	ASP	-1	-0.844	-0.924	33.162	0.104	0.104	0.000	0.000	0.000	0.000
220	A	266	TYR	0	-0.066	-0.020	26.434	0.002	0.002	0.000	0.000	0.000	0.000
221	A	267	TYR	0	0.004	-0.016	24.932	0.006	0.006	0.000	0.000	0.000	0.000
222	A	268	MET	0	0.020	0.025	28.769	0.006	0.006	0.000	0.000	0.000	0.000
223	A	269	THR	0	-0.010	-0.001	31.547	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.013	-0.021	31.146	0.008	0.008	0.000	0.000	0.000	0.000
225	A	271	ARG	1	0.740	0.862	31.336	-0.132	-0.132	0.000	0.000	0.000	0.000
226	A	272	GLY	0	0.043	0.005	28.018	0.005	0.005	0.000	0.000	0.000	0.000
227	A	273	TYR	0	-0.041	0.002	26.757	0.015	0.015	0.000	0.000	0.000	0.000
228	A	274	HIS	0	0.017	-0.003	20.465	0.010	0.010	0.000	0.000	0.000	0.000
229	A	275	PRO	0	0.006	0.015	22.609	0.015	0.015	0.000	0.000	0.000	0.000
230	A	276	ARG	1	0.766	0.859	16.376	-0.156	-0.156	0.000	0.000	0.000	0.000
231	A	277	ALA	0	-0.017	0.010	19.140	0.038	0.038	0.000	0.000	0.000	0.000
232	A	278	VAL	0	0.009	0.010	19.620	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	279	ASN	0	-0.043	-0.047	22.167	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	280	SER	0	-0.015	-0.018	24.816	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	281	GLY	0	0.010	0.014	26.616	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	282	ASN	0	-0.078	-0.024	22.967	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	283	ALA	0	0.036	0.014	23.798	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	284	TRP	0	0.014	0.002	17.857	0.031	0.031	0.000	0.000	0.000	0.000
239	A	285	THR	0	0.067	0.041	20.689	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	286	MET	0	-0.053	-0.037	23.287	0.000	0.000	0.000	0.000	0.000	0.000
241	A	287	THR	0	-0.008	-0.024	24.762	0.006	0.006	0.000	0.000	0.000	0.000
242	A	288	THR	0	-0.014	-0.008	21.540	0.028	0.028	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.015	-0.010	23.212	0.020	0.020	0.000	0.000	0.000	0.000
244	A	290	LEU	0	-0.012	-0.002	25.183	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.027	0.005	21.392	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	292	PHE	0	0.046	-0.006	20.349	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	293	MET	0	-0.054	-0.017	25.383	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	294	ASN	0	-0.032	-0.016	27.252	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	295	MET	0	0.006	0.017	23.039	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	296	PRO	0	0.015	0.004	25.383	0.016	0.016	0.000	0.000	0.000	0.000
251	A	297	ILE	0	-0.016	0.003	23.204	0.026	0.026	0.000	0.000	0.000	0.000
252	A	298	LEU	0	-0.036	-0.030	26.025	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	299	THR	0	-0.013	0.001	27.993	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	300	TYR	0	0.046	0.024	26.335	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	301	ILE	0	-0.010	-0.002	28.501	0.001	0.001	0.000	0.000	0.000	0.000
256	A	302	LYS	1	0.918	0.954	29.469	-0.194	-0.194	0.000	0.000	0.000	0.000
257	A	303	GLU	-1	-0.878	-0.926	28.466	0.280	0.280	0.000	0.000	0.000	0.000
258	A	304	ILE	0	-0.032	-0.006	26.700	0.015	0.015	0.000	0.000	0.000	0.000
259	A	305	SER	0	-0.005	-0.001	28.842	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	306	PRO	0	-0.003	-0.021	31.711	0.007	0.007	0.000	0.000	0.000	0.000
261	A	307	ARG	1	0.719	0.865	24.193	-0.341	-0.341	0.000	0.000	0.000	0.000
262	A	308	PRO	0	-0.001	0.010	30.406	0.001	0.001	0.000	0.000	0.000	0.000
263	A	309	ILE	0	-0.001	-0.012	29.599	0.019	0.019	0.000	0.000	0.000	0.000
264	A	310	LEU	0	-0.018	-0.004	30.327	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	311	LEU	0	-0.056	-0.019	30.517	0.015	0.015	0.000	0.000	0.000	0.000
266	A	312	ILE	0	0.037	0.017	30.912	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	313	HIS	0	-0.005	-0.006	32.288	0.006	0.006	0.000	0.000	0.000	0.000
268	A	314	GLY	0	0.034	0.048	34.728	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	315	GLU	-1	-0.819	-0.903	37.256	0.108	0.108	0.000	0.000	0.000	0.000
270	A	316	ARG	1	0.865	0.914	40.156	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	317	ALA	0	-0.018	0.011	35.380	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	318	HIS	0	0.028	0.004	33.236	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	319	SER	0	-0.007	-0.010	32.891	0.000	0.000	0.000	0.000	0.000	0.000
274	A	320	ARG	1	0.806	0.886	34.568	-0.124	-0.124	0.000	0.000	0.000	0.000
275	A	321	TYR	0	0.100	0.051	34.430	0.005	0.005	0.000	0.000	0.000	0.000
276	A	322	PHE	0	-0.015	0.009	31.592	0.005	0.005	0.000	0.000	0.000	0.000
277	A	323	SER	0	0.050	0.032	32.274	0.009	0.009	0.000	0.000	0.000	0.000
278	A	324	GLU	-1	-0.805	-0.877	33.850	0.145	0.145	0.000	0.000	0.000	0.000
279	A	325	THR	0	-0.044	-0.035	34.794	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	326	ALA	0	-0.011	-0.009	31.213	0.001	0.001	0.000	0.000	0.000	0.000
281	A	327	TYR	0	0.025	0.011	33.198	0.003	0.003	0.000	0.000	0.000	0.000
282	A	328	ALA	0	-0.016	-0.006	35.550	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	329	ALA	0	-0.044	-0.022	33.654	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	330	ALA	0	0.017	0.011	32.654	0.004	0.004	0.000	0.000	0.000	0.000
285	A	331	ALA	0	-0.022	-0.005	33.807	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	332	GLU	-1	-0.827	-0.910	34.940	0.162	0.162	0.000	0.000	0.000	0.000
287	A	333	PRO	0	-0.023	0.013	34.396	0.004	0.004	0.000	0.000	0.000	0.000
288	A	334	LYS	1	0.818	0.886	34.358	-0.158	-0.158	0.000	0.000	0.000	0.000
289	A	335	GLU	-1	-0.822	-0.896	34.821	0.142	0.142	0.000	0.000	0.000	0.000
290	A	336	LEU	0	-0.020	-0.017	34.993	0.013	0.013	0.000	0.000	0.000	0.000
291	A	337	LEU	0	0.004	0.011	35.160	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	338	ILE	0	-0.004	-0.018	36.612	0.006	0.006	0.000	0.000	0.000	0.000
293	A	339	VAL	0	0.011	0.009	35.961	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	340	PRO	0	0.032	0.013	39.113	0.001	0.001	0.000	0.000	0.000	0.000
295	A	341	GLY	0	0.003	-0.014	41.797	0.000	0.000	0.000	0.000	0.000	0.000
296	A	342	ALA	0	-0.031	-0.007	37.379	0.000	0.000	0.000	0.000	0.000	0.000
297	A	343	SER	0	0.006	-0.025	36.796	0.006	0.006	0.000	0.000	0.000	0.000
298	A	344	HIS	1	0.835	0.828	29.197	-0.202	-0.202	0.000	0.000	0.000	0.000
299	A	345	VAL	0	-0.003	-0.001	31.272	0.009	0.009	0.000	0.000	0.000	0.000
300	A	346	ASP	-1	-0.789	-0.855	32.894	0.121	0.121	0.000	0.000	0.000	0.000
301	A	347	LEU	0	0.012	0.001	31.173	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	348	TYR	0	-0.016	-0.064	27.533	0.014	0.014	0.000	0.000	0.000	0.000
303	A	349	ASP	-1	-0.730	-0.836	28.413	0.141	0.141	0.000	0.000	0.000	0.000
304	A	350	ARG	1	0.882	0.959	30.896	-0.122	-0.122	0.000	0.000	0.000	0.000
305	A	351	LEU	0	0.045	0.012	31.827	0.004	0.004	0.000	0.000	0.000	0.000
306	A	352	ASP	-1	-0.843	-0.898	34.700	0.103	0.103	0.000	0.000	0.000	0.000
307	A	353	ARG	1	0.765	0.860	35.688	-0.109	-0.109	0.000	0.000	0.000	0.000
308	A	354	ILE	0	0.010	0.014	29.875	0.005	0.005	0.000	0.000	0.000	0.000
309	A	355	PRO	0	0.014	0.028	32.998	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	356	PHE	0	0.048	-0.015	27.743	0.004	0.004	0.000	0.000	0.000	0.000
311	A	357	ASP	-1	-0.814	-0.874	32.427	0.120	0.120	0.000	0.000	0.000	0.000
312	A	358	ARG	1	0.811	0.895	34.859	-0.151	-0.151	0.000	0.000	0.000	0.000
313	A	359	ILE	0	-0.009	-0.009	28.494	0.006	0.006	0.000	0.000	0.000	0.000
314	A	360	ALA	0	0.019	0.007	30.302	0.010	0.010	0.000	0.000	0.000	0.000
315	A	361	GLY	0	0.075	0.040	31.336	0.005	0.005	0.000	0.000	0.000	0.000
316	A	362	PHE	0	-0.032	-0.021	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	363	PHE	0	-0.012	-0.021	25.723	0.009	0.009	0.000	0.000	0.000	0.000
318	A	364	ASP	-1	-0.911	-0.960	29.518	0.156	0.156	0.000	0.000	0.000	0.000
319	A	365	GLU	-1	-0.901	-0.921	31.535	0.155	0.155	0.000	0.000	0.000	0.000
320	A	366	HIS	1	0.780	0.871	29.888	-0.182	-0.182	0.000	0.000	0.000	0.000
321	A	367	LEU	0	-0.057	-0.001	24.929	0.006	0.006	0.000	0.000	0.000	0.000

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