FMO DATABASE

FMODB ID: 8656Y

Calculation Name: 3HW2-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HW2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IWE5

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4539989.662295
FMO2-HF: Nuclear repulsion	4413999.828904
FMO2-HF: Total energy	-125989.83339
FMO2-MP2: Total energy	-126351.888889

3D Structure Molmil

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:21:ASN)

Summations of interaction energy for fragment #1(A:21: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.
-27.951	-24.498	0.141	-1.455	-2.139	-0.005

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.916

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	23	LYS	1	0.825	0.932	2.880	48.418	51.442	0.134	-1.370	-1.789	-0.005
4	A	24	GLU	-1	-0.808	-0.909	5.121	-25.597	-25.536	-0.001	-0.004	-0.055	0.000
8	A	28	LYS	1	0.862	0.926	3.317	43.341	43.709	0.008	-0.081	-0.295	0.000
5	A	25	ALA	0	-0.032	-0.007	8.428	-1.472	-1.472	0.000	0.000	0.000	0.000
6	A	26	TRP	0	0.093	0.028	10.034	-0.911	-0.911	0.000	0.000	0.000	0.000
7	A	27	TRP	0	0.008	0.012	7.545	-1.409	-1.409	0.000	0.000	0.000	0.000
9	A	29	VAL	0	0.002	0.010	7.510	0.505	0.505	0.000	0.000	0.000	0.000
10	A	30	LEU	0	0.039	0.026	10.960	0.757	0.757	0.000	0.000	0.000	0.000
11	A	31	TRP	0	0.001	-0.001	7.159	-0.422	-0.422	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.876	-0.941	7.644	-31.734	-31.734	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.912	0.954	10.504	18.343	18.343	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.033	0.028	13.019	1.177	1.177	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.756	0.883	10.043	25.681	25.681	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.878	-0.959	12.130	-22.383	-22.383	0.000	0.000	0.000	0.000
17	A	37	PHE	0	0.047	0.018	15.466	1.197	1.197	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.003	0.026	13.098	0.475	0.475	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.075	0.025	15.442	-1.032	-1.032	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.029	-0.025	15.998	0.412	0.412	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.032	-0.003	14.629	-1.605	-1.605	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.048	0.034	15.134	-0.667	-0.667	0.000	0.000	0.000	0.000
23	A	43	LYS	1	0.869	0.948	10.575	23.785	23.785	0.000	0.000	0.000	0.000
24	A	44	ALA	0	-0.010	-0.014	10.278	-1.766	-1.766	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.951	0.974	11.289	15.990	15.990	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.100	0.057	13.117	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.833	-0.905	6.884	-40.407	-40.407	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.898	0.942	7.452	31.002	31.002	0.000	0.000	0.000	0.000
29	A	49	CYS	0	0.022	0.033	12.022	0.575	0.575	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.022	-0.005	10.994	0.550	0.550	0.000	0.000	0.000	0.000
31	A	51	HIS	0	-0.080	-0.039	10.113	0.792	0.792	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.824	-0.903	11.935	-15.432	-15.432	0.000	0.000	0.000	0.000
33	A	53	MET	0	-0.042	-0.009	15.442	0.911	0.911	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.024	-0.029	13.722	1.000	1.000	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.051	-0.040	10.895	-0.448	-0.448	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.019	0.038	12.617	-1.493	-1.493	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.870	-0.940	14.890	-16.535	-16.535	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.849	0.921	17.491	15.252	15.252	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.038	0.026	18.986	-0.627	-0.627	0.000	0.000	0.000	0.000
40	A	60	PRO	0	-0.009	0.011	19.221	0.534	0.534	0.000	0.000	0.000	0.000
41	A	61	THR	0	0.002	-0.020	21.918	0.297	0.297	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.819	0.885	25.095	9.607	9.607	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.814	-0.891	26.708	-10.644	-10.644	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.758	0.836	19.485	14.536	14.536	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.018	-0.020	21.048	-0.549	-0.549	0.000	0.000	0.000	0.000
46	A	66	THR	0	0.002	0.000	22.524	-0.302	-0.302	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.798	-0.884	23.822	-12.361	-12.361	0.000	0.000	0.000	0.000
48	A	68	ILE	0	-0.001	0.003	17.626	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.029	-0.011	19.750	-0.648	-0.648	0.000	0.000	0.000	0.000
50	A	70	PHE	0	-0.001	-0.015	21.460	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.847	-0.888	19.673	-15.231	-15.231	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.069	-0.039	15.029	-0.455	-0.455	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.852	0.920	18.868	11.177	11.177	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.898	-0.935	22.218	-12.694	-12.694	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.041	-0.031	16.399	-0.257	-0.257	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.027	0.005	19.042	-0.636	-0.636	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.045	-0.037	19.707	0.728	0.728	0.000	0.000	0.000	0.000
58	A	78	ALA	0	0.021	-0.001	22.327	0.132	0.132	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.011	-0.002	24.870	0.127	0.127	0.000	0.000	0.000	0.000
60	A	80	GLN	0	0.073	0.044	20.650	0.437	0.437	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.794	0.892	23.355	12.513	12.513	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.844	-0.900	25.069	-11.268	-11.268	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.794	0.887	22.228	12.059	12.059	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.045	-0.025	18.669	-0.345	-0.345	0.000	0.000	0.000	0.000
65	A	85	GLN	0	-0.076	-0.047	24.404	0.594	0.594	0.000	0.000	0.000	0.000
66	A	86	VAL	0	0.003	-0.011	26.954	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.019	-0.003	29.491	0.081	0.081	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.046	0.016	32.301	-0.269	-0.269	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.029	-0.004	33.770	0.153	0.153	0.000	0.000	0.000	0.000
70	A	90	HIS	0	-0.007	-0.026	36.297	0.186	0.186	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.883	-0.921	38.749	-7.937	-7.937	0.000	0.000	0.000	0.000
72	A	92	ASN	0	-0.038	-0.020	39.440	0.119	0.119	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.709	-0.825	38.062	-8.128	-8.128	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.117	-0.063	37.124	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.062	-0.037	32.550	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	96	ILE	0	0.004	0.019	30.625	0.156	0.156	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.019	-0.006	27.533	-0.241	-0.241	0.000	0.000	0.000	0.000
78	A	98	LEU	0	0.019	0.006	24.591	0.201	0.201	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.883	0.933	23.258	10.466	10.466	0.000	0.000	0.000	0.000
80	A	100	ILE	0	-0.006	0.006	18.126	0.049	0.049	0.000	0.000	0.000	0.000
81	A	101	MET	0	0.009	0.014	21.535	-0.417	-0.417	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.811	-0.912	19.782	-15.694	-15.694	0.000	0.000	0.000	0.000
83	A	103	GLN	0	-0.052	-0.056	21.280	0.938	0.938	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.046	-0.016	23.651	0.631	0.631	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.795	-0.883	26.020	-10.517	-10.517	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.985	-0.981	25.037	-11.210	-11.210	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.021	-0.014	22.590	-0.300	-0.300	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.786	-0.879	22.945	-11.814	-11.814	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.051	-0.026	17.281	-0.529	-0.529	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.012	-0.023	16.759	-0.820	-0.820	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.869	0.934	19.413	11.836	11.836	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.025	0.014	21.134	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.004	-0.001	24.082	0.524	0.524	0.000	0.000	0.000	0.000
94	A	114	GLN	0	-0.043	-0.029	26.253	0.173	0.173	0.000	0.000	0.000	0.000
95	A	115	ASN	0	0.033	0.022	29.971	0.089	0.089	0.000	0.000	0.000	0.000
96	A	116	THR	0	0.067	0.018	33.426	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.835	-0.904	34.802	-8.955	-8.955	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.031	-0.016	31.013	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	119	PHE	0	0.008	0.001	24.588	0.173	0.173	0.000	0.000	0.000	0.000
100	A	120	SER	0	0.000	0.006	25.025	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	121	CYS	0	0.003	0.013	19.881	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.915	-0.955	21.053	-12.300	-12.300	0.000	0.000	0.000	0.000
103	A	123	VAL	0	0.015	-0.004	14.576	-0.300	-0.300	0.000	0.000	0.000	0.000
104	A	124	MET	0	-0.050	-0.019	15.797	-0.371	-0.371	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.039	0.035	18.973	0.365	0.365	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.076	-0.042	17.795	0.781	0.781	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.005	-0.007	20.147	-0.383	-0.383	0.000	0.000	0.000	0.000
108	A	128	TYR	0	0.000	-0.005	13.887	-0.473	-0.473	0.000	0.000	0.000	0.000
109	A	129	PHE	0	0.001	-0.005	19.325	0.013	0.013	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.007	-0.014	22.351	0.230	0.230	0.000	0.000	0.000	0.000
111	A	131	MET	0	-0.013	0.017	24.506	0.036	0.036	0.000	0.000	0.000	0.000
112	A	132	LYS	1	0.874	0.912	27.265	9.274	9.274	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.815	-0.872	30.332	-10.078	-10.078	0.000	0.000	0.000	0.000
114	A	134	ARG	1	0.956	0.957	32.064	8.955	8.955	0.000	0.000	0.000	0.000
115	A	135	PRO	0	0.008	0.010	34.983	0.048	0.048	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.830	-0.902	36.145	-7.445	-7.445	0.000	0.000	0.000	0.000
117	A	137	ILE	0	0.001	-0.005	38.399	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	138	LEU	0	0.012	0.012	40.412	0.040	0.040	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.819	0.889	36.835	8.530	8.530	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.052	-0.037	42.901	0.014	0.014	0.000	0.000	0.000	0.000
121	A	141	HIS	0	-0.044	-0.022	45.955	0.155	0.155	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.003	0.001	46.964	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.072	-0.045	48.021	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	144	MET	0	-0.041	-0.019	47.742	0.087	0.087	0.000	0.000	0.000	0.000
125	A	145	THR	0	0.005	0.027	42.497	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.010	-0.007	43.419	0.142	0.142	0.000	0.000	0.000	0.000
127	A	147	MET	0	-0.020	-0.004	38.187	-0.227	-0.227	0.000	0.000	0.000	0.000
128	A	148	ILE	0	0.033	0.026	37.106	0.151	0.151	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.876	0.938	36.967	7.398	7.398	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.915	0.947	32.904	9.280	9.280	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.951	0.974	35.062	7.755	7.755	0.000	0.000	0.000	0.000
132	A	152	TYR	0	-0.081	-0.070	30.272	0.003	0.003	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.024	-0.018	33.963	0.231	0.231	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.893	-0.965	34.228	-8.735	-8.735	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.064	-0.023	34.675	-0.175	-0.175	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.028	-0.017	33.287	0.011	0.011	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.786	-0.853	28.344	-11.338	-11.338	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.010	-0.026	26.895	-0.657	-0.657	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.025	-0.007	29.583	0.328	0.328	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.028	0.013	32.580	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.038	-0.036	36.012	0.055	0.055	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.009	-0.018	38.446	0.107	0.107	0.000	0.000	0.000	0.000
143	A	163	THR	0	0.009	-0.016	40.467	0.297	0.297	0.000	0.000	0.000	0.000
144	A	164	LEU	0	0.002	0.018	41.320	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	165	CYS	0	-0.073	-0.036	42.337	0.123	0.123	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.050	0.018	44.379	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	167	ASN	0	-0.052	-0.032	45.881	0.204	0.204	0.000	0.000	0.000	0.000
148	A	168	PRO	0	0.046	0.020	48.140	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.029	0.012	51.353	0.021	0.021	0.000	0.000	0.000	0.000
150	A	170	GLY	0	-0.011	-0.001	53.153	0.087	0.087	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.025	-0.017	54.048	0.114	0.114	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.001	-0.005	52.108	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.025	-0.015	45.567	0.001	0.001	0.000	0.000	0.000	0.000
154	A	174	LEU	0	0.011	0.027	49.136	0.014	0.014	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.035	-0.021	46.207	-0.218	-0.218	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.027	-0.015	46.465	0.166	0.166	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.014	0.024	45.386	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.007	-0.009	41.888	0.095	0.095	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.851	-0.924	43.034	-7.260	-7.260	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.054	-0.036	44.111	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.006	-0.001	42.496	0.079	0.079	0.000	0.000	0.000	0.000
162	A	182	GLU	-1	-0.784	-0.878	39.321	-8.129	-8.129	0.000	0.000	0.000	0.000
163	A	183	GLY	0	0.002	0.003	42.455	0.014	0.014	0.000	0.000	0.000	0.000
164	A	184	TYR	0	0.005	0.002	45.888	0.085	0.085	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.031	0.025	39.701	0.052	0.052	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.008	-0.019	39.439	0.021	0.021	0.000	0.000	0.000	0.000
167	A	187	THR	0	-0.093	-0.049	44.277	0.152	0.152	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.905	-0.978	44.998	-6.623	-6.623	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.030	-0.012	41.016	0.019	0.019	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.891	0.956	44.380	6.998	6.998	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.970	1.002	47.583	6.504	6.504	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.036	-0.018	48.539	0.011	0.011	0.000	0.000	0.000	0.000
173	A	193	HIS	0	0.016	0.005	41.283	0.065	0.065	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.088	0.045	39.318	-0.184	-0.184	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.888	-0.960	38.421	-8.332	-8.332	0.000	0.000	0.000	0.000
176	A	196	GLY	0	-0.050	-0.021	41.329	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	197	TRP	0	-0.042	-0.029	40.284	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.962	0.985	34.692	8.963	8.963	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.000	-0.003	40.101	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	200	GLN	0	0.005	0.007	41.559	0.029	0.029	0.000	0.000	0.000	0.000
181	A	201	GLU	-1	-0.757	-0.854	41.466	-7.199	-7.199	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.948	0.984	34.147	9.157	9.157	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.020	-0.009	39.714	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	204	THR	0	-0.012	-0.015	42.185	0.099	0.099	0.000	0.000	0.000	0.000
185	A	205	TYR	0	-0.053	-0.052	39.496	0.110	0.110	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.014	-0.003	36.039	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.059	0.041	40.288	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	208	ALA	0	0.025	0.009	43.414	0.061	0.061	0.000	0.000	0.000	0.000
189	A	209	LYS	1	0.788	0.895	39.054	7.990	7.990	0.000	0.000	0.000	0.000
190	A	210	ILE	0	0.011	0.000	38.706	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	211	GLN	0	-0.056	-0.035	41.735	0.118	0.118	0.000	0.000	0.000	0.000
192	A	212	SER	0	0.006	0.002	44.066	0.122	0.122	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.024	0.013	41.946	0.050	0.050	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.009	0.012	42.575	0.032	0.032	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.866	-0.923	45.062	-6.334	-6.334	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.849	0.904	41.711	7.694	7.694	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.017	-0.028	42.870	0.023	0.023	0.000	0.000	0.000	0.000
198	A	218	THR	0	0.000	-0.022	45.381	0.067	0.067	0.000	0.000	0.000	0.000
199	A	219	ARG	1	0.877	0.946	48.785	6.152	6.152	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.033	-0.012	43.726	0.092	0.092	0.000	0.000	0.000	0.000
201	A	221	LEU	0	-0.046	-0.020	44.121	0.006	0.006	0.000	0.000	0.000	0.000
202	A	222	HIS	0	0.038	0.032	48.643	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	223	HIS	0	-0.029	-0.014	48.924	0.180	0.180	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.020	0.000	49.107	0.054	0.054	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.019	-0.010	51.023	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	226	ILE	0	0.024	0.008	46.649	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.028	0.014	50.356	0.078	0.078	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.863	-0.949	50.656	-5.871	-5.871	0.000	0.000	0.000	0.000
209	A	229	SER	0	-0.036	-0.010	50.941	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	230	THR	0	0.029	0.017	45.918	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.009	-0.013	46.192	-0.175	-0.175	0.000	0.000	0.000	0.000
212	A	232	GLN	0	0.028	0.019	46.422	-0.215	-0.215	0.000	0.000	0.000	0.000
213	A	233	ASN	0	-0.044	-0.033	45.279	-0.167	-0.167	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.052	0.033	42.253	-0.177	-0.177	0.000	0.000	0.000	0.000
215	A	235	PHE	0	-0.001	0.009	41.642	-0.232	-0.232	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.030	-0.019	42.501	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.924	-0.958	38.507	-8.141	-8.141	0.000	0.000	0.000	0.000
218	A	238	THR	0	-0.013	-0.027	37.183	-0.230	-0.230	0.000	0.000	0.000	0.000
219	A	239	MET	0	-0.013	0.008	37.653	-0.264	-0.264	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.017	-0.003	38.803	-0.147	-0.147	0.000	0.000	0.000	0.000
221	A	241	MET	0	-0.057	-0.028	33.999	-0.291	-0.291	0.000	0.000	0.000	0.000
222	A	242	CYS	0	-0.056	-0.018	33.648	-0.388	-0.388	0.000	0.000	0.000	0.000
223	A	243	GLY	0	-0.052	-0.015	35.174	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	244	LEU	0	-0.060	-0.030	36.859	0.086	0.086	0.000	0.000	0.000	0.000
225	A	245	LYS	1	0.950	0.959	39.814	7.199	7.199	0.000	0.000	0.000	0.000
226	A	246	GLN	0	0.010	-0.003	43.477	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	247	LEU	0	-0.038	-0.032	46.307	0.161	0.161	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.843	-0.930	46.829	-6.898	-6.898	0.000	0.000	0.000	0.000
229	A	249	ILE	0	-0.037	0.013	48.963	0.122	0.122	0.000	0.000	0.000	0.000
230	A	250	PRO	0	-0.033	-0.029	52.249	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	251	PRO	0	0.046	0.020	51.109	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	252	PRO	0	-0.020	-0.014	50.375	0.110	0.110	0.000	0.000	0.000	0.000
233	A	253	HIS	0	0.050	0.017	51.779	-0.127	-0.127	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.104	-0.041	53.245	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	255	HIS	1	0.880	0.929	45.805	6.751	6.751	0.000	0.000	0.000	0.000
236	A	256	ILE	0	0.013	0.014	48.662	0.087	0.087	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.024	0.026	46.146	-0.137	-0.137	0.000	0.000	0.000	0.000
238	A	258	ILE	0	0.046	-0.001	40.084	0.107	0.107	0.000	0.000	0.000	0.000
239	A	259	GLU	-1	-0.835	-0.914	44.399	-6.751	-6.751	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.780	0.879	46.360	6.086	6.086	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.035	-0.002	43.322	0.075	0.075	0.000	0.000	0.000	0.000
242	A	262	VAL	0	0.027	0.013	43.720	0.053	0.053	0.000	0.000	0.000	0.000
243	A	263	LYS	1	0.855	0.927	46.776	6.624	6.624	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.867	-0.923	50.383	-5.840	-5.840	0.000	0.000	0.000	0.000
245	A	265	VAL	0	-0.077	-0.036	46.410	0.110	0.110	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.045	0.028	47.466	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	267	LEU	0	-0.042	-0.009	51.228	0.114	0.114	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.009	-0.008	54.104	0.129	0.129	0.000	0.000	0.000	0.000
249	A	269	ASP	-1	-0.855	-0.923	51.620	-6.121	-6.121	0.000	0.000	0.000	0.000
250	A	270	LYS	1	0.864	0.910	54.554	5.514	5.514	0.000	0.000	0.000	0.000
251	A	271	THR	0	0.018	0.018	52.287	0.079	0.079	0.000	0.000	0.000	0.000
252	A	272	PHE	0	0.066	0.023	49.724	0.032	0.032	0.000	0.000	0.000	0.000
253	A	273	GLN	0	0.004	0.002	53.466	0.029	0.029	0.000	0.000	0.000	0.000
254	A	274	ALA	0	-0.007	-0.013	56.599	0.067	0.067	0.000	0.000	0.000	0.000
255	A	275	PHE	0	0.006	0.000	50.990	0.042	0.042	0.000	0.000	0.000	0.000
256	A	276	LEU	0	0.021	0.016	54.034	0.006	0.006	0.000	0.000	0.000	0.000
257	A	277	VAL	0	-0.087	-0.039	56.042	0.045	0.045	0.000	0.000	0.000	0.000
258	A	278	THR	0	-0.033	-0.027	57.468	0.136	0.136	0.000	0.000	0.000	0.000
259	A	279	ASP	-1	-0.843	-0.912	55.224	-5.844	-5.844	0.000	0.000	0.000	0.000
260	A	280	PRO	0	0.024	0.020	56.831	-0.080	-0.080	0.000	0.000	0.000	0.000
261	A	281	SER	0	-0.041	-0.033	57.085	0.107	0.107	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.061	-0.035	52.797	0.012	0.012	0.000	0.000	0.000	0.000
263	A	283	SER	0	0.053	0.046	54.709	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	284	GLN	0	-0.021	-0.021	54.487	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	285	SER	0	0.010	-0.003	53.149	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	286	MET	0	0.037	0.039	49.402	-0.134	-0.134	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.036	-0.014	49.215	-0.133	-0.133	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.014	-0.002	49.025	-0.112	-0.112	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.762	-0.857	44.387	-7.226	-7.226	0.000	0.000	0.000	0.000
270	A	290	ILE	0	-0.013	-0.010	44.380	-0.184	-0.184	0.000	0.000	0.000	0.000
271	A	291	VAL	0	-0.014	-0.016	44.364	-0.126	-0.126	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.854	-0.894	42.108	-7.613	-7.613	0.000	0.000	0.000	0.000
273	A	293	ALA	0	0.035	0.014	40.199	-0.201	-0.201	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.034	-0.018	39.276	-0.248	-0.248	0.000	0.000	0.000	0.000
275	A	295	SER	0	-0.020	-0.028	39.853	-0.129	-0.129	0.000	0.000	0.000	0.000
276	A	296	ASP	-1	-0.763	-0.866	37.160	-8.258	-8.258	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.045	0.024	34.338	-0.370	-0.370	0.000	0.000	0.000	0.000
278	A	298	VAL	0	-0.017	-0.001	35.431	-0.190	-0.190	0.000	0.000	0.000	0.000
279	A	299	PHE	0	0.009	-0.003	35.289	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	300	HIS	0	-0.084	-0.055	28.680	0.126	0.126	0.000	0.000	0.000	0.000
281	A	301	ALA	0	0.017	0.009	32.091	-0.289	-0.289	0.000	0.000	0.000	0.000
282	A	302	ILE	0	-0.043	-0.026	32.396	-0.179	-0.179	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.083	-0.052	33.219	-0.047	-0.047	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.837	0.937	26.758	10.700	10.700	0.000	0.000	0.000	0.000
285	A	305	ILE	0	0.005	0.011	28.867	-0.312	-0.312	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.831	-0.921	30.549	-9.540	-9.540	0.000	0.000	0.000	0.000
287	A	307	PRO	0	0.006	0.007	32.167	0.017	0.017	0.000	0.000	0.000	0.000
288	A	308	GLN	0	0.029	-0.009	34.560	0.269	0.269	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.054	-0.015	30.676	0.053	0.053	0.000	0.000	0.000	0.000
290	A	310	ILE	0	0.010	-0.004	32.564	0.033	0.033	0.000	0.000	0.000	0.000
291	A	311	GLN	0	0.001	0.006	34.938	0.077	0.077	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.951	0.982	32.767	9.571	9.571	0.000	0.000	0.000	0.000
293	A	313	MET	0	0.061	0.037	33.128	0.044	0.044	0.000	0.000	0.000	0.000
294	A	314	ALA	0	-0.002	-0.001	35.180	0.117	0.117	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.865	-0.916	38.649	-7.736	-7.736	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.938	-0.969	33.424	-9.377	-9.377	0.000	0.000	0.000	0.000
297	A	317	GLN	0	0.018	0.024	35.829	0.251	0.251	0.000	0.000	0.000	0.000
298	A	318	LEU	0	-0.016	0.010	39.063	0.147	0.147	0.000	0.000	0.000	0.000
299	A	319	THR	0	-0.027	-0.023	39.811	0.097	0.097	0.000	0.000	0.000	0.000
300	A	320	THR	0	-0.060	-0.053	36.487	0.090	0.090	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.012	-0.016	39.947	0.068	0.068	0.000	0.000	0.000	0.000
302	A	322	HIS	0	0.016	0.011	42.644	0.124	0.124	0.000	0.000	0.000	0.000
303	A	323	VAL	0	-0.001	0.002	41.108	0.107	0.107	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.924	0.973	39.088	7.981	7.981	0.000	0.000	0.000	0.000
305	A	325	SER	0	-0.038	-0.027	43.580	0.092	0.092	0.000	0.000	0.000	0.000
306	A	326	GLU	-1	-0.978	-0.977	46.444	-6.424	-6.424	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.134	-0.073	41.557	-0.077	-0.077	0.000	0.000	0.000	0.000
308	A	328	GLN	-1	-0.953	-0.963	46.499	-6.504	-6.504	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)