FMO DATABASE

FMODB ID: 17JJZ

Calculation Name: 5HQP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HQP

Chain ID: C

ChEMBL ID:

UniProt ID: Q9BS26

Base Structure: X-ray

Registration Date: 2023-06-21

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4975822.696724
FMO2-HF: Nuclear repulsion	4842559.917394
FMO2-HF: Total energy	-133262.77933
FMO2-MP2: Total energy	-133649.212792

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(C:1:GLU)

Summations of interaction energy for fragment #1(C:1:GLU)

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.
176.136	180.734	0.086	-1.754	-2.928	0.007

Interaction energy analysis for fragmet #1(C:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.942

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	C	3	THR	0	-0.007	0.000	3.218	-3.028	-0.459	0.071	-1.078	-1.561	0.003
4	C	4	SER	0	-0.031	-0.036	5.295	-0.475	-0.357	-0.001	-0.004	-0.112	0.000
5	C	5	LEU	0	-0.030	-0.009	7.506	-1.377	-1.377	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.848	-0.935	10.843	21.091	21.091	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.037	-0.051	13.941	0.083	0.083	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.979	-0.980	15.869	14.260	14.260	0.000	0.000	0.000	0.000
9	C	9	ASN	0	0.001	0.009	11.414	0.084	0.084	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.039	-0.013	13.719	0.537	0.537	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.793	-0.872	14.942	14.901	14.901	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.857	-0.929	14.321	17.594	17.594	0.000	0.000	0.000	0.000
13	C	13	ILE	0	0.000	0.012	9.224	0.284	0.284	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.057	-0.035	12.134	0.414	0.414	0.000	0.000	0.000	0.000
15	C	15	ASN	0	-0.024	-0.034	14.188	-0.336	-0.336	0.000	0.000	0.000	0.000
16	C	16	ASN	0	-0.111	-0.068	14.081	-1.230	-1.230	0.000	0.000	0.000	0.000
17	C	17	ALA	0	-0.017	0.015	11.282	0.083	0.083	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.868	-0.926	12.930	14.395	14.395	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.061	-0.045	12.710	-0.822	-0.822	0.000	0.000	0.000	0.000
20	C	20	ALA	0	0.044	0.030	10.771	1.471	1.471	0.000	0.000	0.000	0.000
21	C	21	LEU	0	-0.043	-0.006	10.514	-1.827	-1.827	0.000	0.000	0.000	0.000
22	C	22	VAL	0	0.024	0.011	10.385	2.550	2.550	0.000	0.000	0.000	0.000
23	C	23	ASN	0	-0.005	-0.025	9.820	-4.188	-4.188	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.007	0.003	12.135	1.133	1.133	0.000	0.000	0.000	0.000
25	C	25	TYR	0	0.010	-0.015	10.363	-0.253	-0.253	0.000	0.000	0.000	0.000
26	C	26	ALA	0	0.090	0.044	14.752	-0.255	-0.255	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.753	-0.887	13.033	23.678	23.678	0.000	0.000	0.000	0.000
28	C	28	TRP	0	-0.116	-0.058	16.066	-0.535	-0.535	0.000	0.000	0.000	0.000
29	C	29	CYS	0	-0.070	-0.012	18.599	-0.994	-0.994	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.987	0.979	17.661	-13.673	-13.673	0.000	0.000	0.000	0.000
31	C	31	PHE	0	0.009	-0.020	17.378	0.730	0.730	0.000	0.000	0.000	0.000
32	C	32	SER	0	0.030	0.005	14.239	0.547	0.547	0.000	0.000	0.000	0.000
33	C	33	GLN	0	0.004	0.022	13.010	2.616	2.616	0.000	0.000	0.000	0.000
34	C	34	MET	0	-0.081	-0.054	12.903	0.688	0.688	0.000	0.000	0.000	0.000
35	C	35	LEU	0	-0.043	-0.009	11.877	-0.166	-0.166	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.019	-0.016	8.281	2.906	2.906	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.042	0.028	7.918	3.249	3.249	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.033	-0.009	8.932	1.094	1.094	0.000	0.000	0.000	0.000
39	C	39	PHE	0	-0.036	-0.025	6.947	-1.278	-1.278	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.792	-0.889	3.506	49.906	50.723	0.017	-0.351	-0.483	0.002
41	C	41	GLU	-1	-0.890	-0.947	5.888	25.392	25.392	0.000	0.000	0.000	0.000
42	C	42	ALA	0	-0.040	-0.032	8.576	-1.876	-1.876	0.000	0.000	0.000	0.000
43	C	43	SER	0	0.014	0.008	3.869	-3.258	-3.165	-0.001	-0.020	-0.072	0.000
44	C	44	ASP	-1	-0.913	-0.951	4.414	48.764	49.007	-0.001	-0.018	-0.224	0.000
45	C	45	VAL	0	-0.087	-0.053	6.627	-3.313	-3.313	0.000	0.000	0.000	0.000
46	C	46	ILE	0	-0.009	0.000	8.560	-1.886	-1.886	0.000	0.000	0.000	0.000
47	C	47	LYS	1	0.897	0.951	4.112	-34.175	-34.022	-0.001	-0.017	-0.135	0.000
48	C	48	GLU	-1	-0.963	-0.991	7.046	19.070	19.070	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.870	-0.894	10.093	16.158	16.158	0.000	0.000	0.000	0.000
50	C	50	PHE	0	-0.024	-0.029	9.935	-1.422	-1.422	0.000	0.000	0.000	0.000
51	C	51	PRO	0	-0.004	0.021	7.623	-0.084	-0.084	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.047	-0.029	9.731	-0.360	-0.360	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.924	-0.979	8.420	20.456	20.456	0.000	0.000	0.000	0.000
54	C	54	ASN	0	0.026	0.013	8.710	1.936	1.936	0.000	0.000	0.000	0.000
55	C	55	GLN	0	-0.052	-0.014	11.108	-1.046	-1.046	0.000	0.000	0.000	0.000
56	C	56	VAL	0	0.022	-0.004	9.048	-0.820	-0.820	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.030	-0.012	6.590	2.191	2.191	0.000	0.000	0.000	0.000
58	C	58	PHE	0	0.026	0.019	5.403	-2.577	-2.577	0.000	0.000	0.000	0.000
59	C	59	ALA	0	0.021	0.008	5.902	3.834	3.834	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.827	0.900	3.572	-57.309	-56.704	0.002	-0.266	-0.341	0.002
61	C	61	VAL	0	0.031	0.011	9.633	-0.531	-0.531	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.841	-0.918	12.486	20.364	20.364	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.049	-0.031	13.961	-1.110	-1.110	0.000	0.000	0.000	0.000
64	C	64	ASP	-1	-0.854	-0.908	17.408	14.964	14.964	0.000	0.000	0.000	0.000
65	C	65	GLN	0	-0.090	-0.028	14.840	-1.341	-1.341	0.000	0.000	0.000	0.000
66	C	66	HIS	0	0.002	-0.003	13.161	-1.208	-1.208	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.057	0.019	18.031	0.170	0.170	0.000	0.000	0.000	0.000
68	C	68	ASP	-1	-0.854	-0.924	19.992	14.831	14.831	0.000	0.000	0.000	0.000
69	C	69	ILE	0	0.018	0.009	15.530	-0.356	-0.356	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.008	0.004	19.296	-0.099	-0.099	0.000	0.000	0.000	0.000
71	C	71	GLN	0	-0.023	-0.025	20.276	-0.379	-0.379	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.787	0.882	20.333	-15.005	-15.005	0.000	0.000	0.000	0.000
73	C	73	TYR	0	-0.002	-0.019	18.139	-0.629	-0.629	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.852	0.928	22.322	-11.893	-11.893	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.047	-0.009	19.028	-0.110	-0.110	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.001	0.004	22.237	0.027	0.027	0.000	0.000	0.000	0.000
77	C	77	LYS	1	0.836	0.901	21.863	-13.793	-13.793	0.000	0.000	0.000	0.000
78	C	78	TYR	0	0.019	0.031	17.865	0.502	0.502	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.037	-0.031	15.256	-0.737	-0.737	0.000	0.000	0.000	0.000
80	C	80	THR	0	-0.024	-0.026	16.778	-1.116	-1.116	0.000	0.000	0.000	0.000
81	C	81	LEU	0	0.000	0.019	12.951	0.844	0.844	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.887	0.941	15.723	-15.768	-15.768	0.000	0.000	0.000	0.000
83	C	83	LEU	0	0.048	0.026	14.446	1.147	1.147	0.000	0.000	0.000	0.000
84	C	84	PHE	0	0.003	0.000	14.987	-1.164	-1.164	0.000	0.000	0.000	0.000
85	C	85	ARG	1	0.813	0.900	15.403	-13.295	-13.295	0.000	0.000	0.000	0.000
86	C	86	ASN	0	0.029	0.002	16.033	-0.282	-0.282	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.092	0.069	17.523	-0.155	-0.155	0.000	0.000	0.000	0.000
88	C	88	MET	0	-0.079	-0.028	18.339	-0.390	-0.390	0.000	0.000	0.000	0.000
89	C	89	MET	0	-0.002	0.017	18.955	0.288	0.288	0.000	0.000	0.000	0.000
90	C	90	MET	0	-0.067	-0.044	19.558	-1.071	-1.071	0.000	0.000	0.000	0.000
91	C	91	LYS	1	0.940	0.965	21.791	-11.498	-11.498	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.912	0.955	23.317	-11.182	-11.182	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.804	-0.878	20.429	14.666	14.666	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.053	-0.031	17.693	-0.582	-0.582	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.982	0.983	19.668	-11.670	-11.670	0.000	0.000	0.000	0.000
96	C	96	GLY	0	-0.039	-0.016	20.930	-0.503	-0.503	0.000	0.000	0.000	0.000
97	C	97	GLN	0	0.035	0.020	20.262	0.686	0.686	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.983	1.010	16.238	-16.256	-16.256	0.000	0.000	0.000	0.000
99	C	99	SER	0	0.001	-0.027	16.270	-0.124	-0.124	0.000	0.000	0.000	0.000
100	C	100	VAL	0	0.110	0.062	12.061	-0.216	-0.216	0.000	0.000	0.000	0.000
101	C	101	LYS	1	0.910	0.944	14.274	-14.705	-14.705	0.000	0.000	0.000	0.000
102	C	102	ALA	0	-0.063	-0.015	16.984	-0.546	-0.546	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.036	0.015	12.341	-0.452	-0.452	0.000	0.000	0.000	0.000
104	C	104	ALA	0	0.048	0.030	13.324	-0.096	-0.096	0.000	0.000	0.000	0.000
105	C	105	ASP	-1	-0.805	-0.905	14.267	14.829	14.829	0.000	0.000	0.000	0.000
106	C	106	TYR	0	-0.039	-0.012	15.439	-0.649	-0.649	0.000	0.000	0.000	0.000
107	C	107	ILE	0	0.028	0.008	11.417	-0.673	-0.673	0.000	0.000	0.000	0.000
108	C	108	ARG	1	0.821	0.876	14.654	-17.749	-17.749	0.000	0.000	0.000	0.000
109	C	109	GLN	0	-0.039	-0.012	16.741	-0.681	-0.681	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.049	-0.008	17.019	-0.883	-0.883	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.943	0.986	13.969	-16.405	-16.405	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.081	-0.032	17.618	-0.488	-0.488	0.000	0.000	0.000	0.000
113	C	113	ASP	-1	-0.753	-0.874	21.058	10.696	10.696	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.082	-0.036	23.728	-0.267	-0.267	0.000	0.000	0.000	0.000
115	C	115	ILE	0	-0.048	-0.010	26.472	-0.444	-0.444	0.000	0.000	0.000	0.000
116	C	116	GLN	0	-0.024	-0.015	29.442	0.244	0.244	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.832	-0.897	32.098	8.224	8.224	0.000	0.000	0.000	0.000
118	C	118	ILE	0	-0.007	-0.008	34.283	-0.087	-0.087	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.783	0.866	36.093	-7.827	-7.827	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.876	-0.941	41.193	6.654	6.654	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.019	0.003	42.563	0.101	0.101	0.000	0.000	0.000	0.000
122	C	122	ALA	0	-0.010	-0.015	42.423	-0.109	-0.109	0.000	0.000	0.000	0.000
123	C	123	GLU	-1	-0.815	-0.901	41.661	6.658	6.658	0.000	0.000	0.000	0.000
124	C	124	ILE	0	-0.037	-0.022	40.815	0.015	0.015	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.077	-0.047	44.005	-0.109	-0.109	0.000	0.000	0.000	0.000
126	C	126	THR	0	-0.071	-0.033	45.781	-0.123	-0.123	0.000	0.000	0.000	0.000
127	C	127	LEU	0	0.018	0.014	40.069	0.122	0.122	0.000	0.000	0.000	0.000
128	C	128	ASP	-1	-0.824	-0.897	42.516	6.993	6.993	0.000	0.000	0.000	0.000
129	C	129	ARG	1	0.875	0.933	44.156	-6.436	-6.436	0.000	0.000	0.000	0.000
130	C	130	SER	0	-0.015	-0.005	41.157	0.109	0.109	0.000	0.000	0.000	0.000
131	C	131	LYS	1	0.822	0.905	32.794	-8.937	-8.937	0.000	0.000	0.000	0.000
132	C	132	ARG	1	0.824	0.907	35.114	-8.550	-8.550	0.000	0.000	0.000	0.000
133	C	133	ASN	0	0.030	0.001	36.928	0.342	0.342	0.000	0.000	0.000	0.000
134	C	134	ILE	0	-0.018	-0.012	33.787	-0.141	-0.141	0.000	0.000	0.000	0.000
135	C	135	ILE	0	-0.006	0.015	35.493	0.217	0.217	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.018	-0.003	34.977	-0.140	-0.140	0.000	0.000	0.000	0.000
137	C	137	TYR	0	-0.004	-0.007	35.967	0.041	0.041	0.000	0.000	0.000	0.000
138	C	138	PHE	0	-0.005	-0.013	32.990	0.079	0.079	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.775	-0.874	36.653	7.188	7.188	0.000	0.000	0.000	0.000
140	C	140	GLN	0	-0.070	-0.033	33.733	-0.155	-0.155	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.855	0.915	30.379	-8.281	-8.281	0.000	0.000	0.000	0.000
142	C	142	ASP	-1	-0.855	-0.895	28.293	10.225	10.225	0.000	0.000	0.000	0.000
143	C	143	SER	0	0.016	-0.011	29.561	-0.301	-0.301	0.000	0.000	0.000	0.000
144	C	144	ASP	-1	-0.831	-0.911	28.728	9.772	9.772	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.075	-0.051	29.347	0.258	0.258	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.033	-0.030	27.077	-0.117	-0.117	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.863	0.908	24.662	-10.054	-10.054	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.024	0.002	25.690	0.358	0.358	0.000	0.000	0.000	0.000
149	C	149	PHE	0	-0.008	-0.024	27.410	0.146	0.146	0.000	0.000	0.000	0.000
150	C	150	GLU	-1	-0.878	-0.933	22.401	12.083	12.083	0.000	0.000	0.000	0.000
151	C	151	ARG	1	0.897	0.960	20.970	-11.953	-11.953	0.000	0.000	0.000	0.000
152	C	152	VAL	0	-0.036	-0.026	24.162	0.171	0.171	0.000	0.000	0.000	0.000
153	C	153	ALA	0	0.044	0.035	26.708	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	154	ASN	0	-0.026	-0.031	20.773	0.578	0.578	0.000	0.000	0.000	0.000
155	C	155	ILE	0	-0.071	-0.040	22.484	0.248	0.248	0.000	0.000	0.000	0.000
156	C	156	LEU	0	-0.017	-0.009	24.383	-0.038	-0.038	0.000	0.000	0.000	0.000
157	C	157	HIS	1	0.882	0.965	22.850	-12.049	-12.049	0.000	0.000	0.000	0.000
158	C	158	ASP	-1	-0.823	-0.888	26.535	11.159	11.159	0.000	0.000	0.000	0.000
159	C	159	ASP	-1	-0.861	-0.907	29.073	9.054	9.054	0.000	0.000	0.000	0.000
160	C	160	CYS	0	-0.114	-0.042	31.563	-0.471	-0.471	0.000	0.000	0.000	0.000
161	C	161	ALA	0	0.034	0.036	31.709	0.301	0.301	0.000	0.000	0.000	0.000
162	C	162	PHE	0	0.058	0.016	30.321	-0.180	-0.180	0.000	0.000	0.000	0.000
163	C	163	LEU	0	0.011	0.004	32.273	0.088	0.088	0.000	0.000	0.000	0.000
164	C	164	SER	0	0.006	-0.008	32.507	-0.039	-0.039	0.000	0.000	0.000	0.000
165	C	165	ALA	0	0.035	0.011	34.852	-0.095	-0.095	0.000	0.000	0.000	0.000
166	C	166	PHE	0	-0.096	-0.042	37.252	0.184	0.184	0.000	0.000	0.000	0.000
167	C	167	GLY	0	0.031	0.009	39.860	-0.103	-0.103	0.000	0.000	0.000	0.000
168	C	168	ASP	-1	-0.932	-0.953	42.399	6.528	6.528	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.056	-0.022	42.731	0.080	0.080	0.000	0.000	0.000	0.000
170	C	178	ASP	-1	-0.810	-0.908	36.158	7.950	7.950	0.000	0.000	0.000	0.000
171	C	179	ASN	0	-0.053	-0.035	38.959	0.006	0.006	0.000	0.000	0.000	0.000
172	C	180	ILE	0	-0.011	0.011	34.541	0.039	0.039	0.000	0.000	0.000	0.000
173	C	181	ILE	0	-0.018	-0.005	37.926	-0.107	-0.107	0.000	0.000	0.000	0.000
174	C	182	TYR	0	-0.002	-0.024	37.553	0.182	0.182	0.000	0.000	0.000	0.000
175	C	183	LYS	1	0.858	0.905	40.094	-6.814	-6.814	0.000	0.000	0.000	0.000
176	C	184	PRO	0	0.012	0.007	40.968	0.171	0.171	0.000	0.000	0.000	0.000
177	C	185	PRO	0	0.033	0.016	40.757	-0.111	-0.111	0.000	0.000	0.000	0.000
178	C	186	GLY	0	-0.043	-0.037	43.462	-0.118	-0.118	0.000	0.000	0.000	0.000
179	C	187	HIS	0	0.049	0.047	46.828	0.153	0.153	0.000	0.000	0.000	0.000
180	C	188	SER	0	-0.041	-0.036	49.234	-0.088	-0.088	0.000	0.000	0.000	0.000
181	C	189	ALA	0	-0.008	0.008	47.143	-0.094	-0.094	0.000	0.000	0.000	0.000
182	C	190	PRO	0	-0.017	-0.001	47.492	0.077	0.077	0.000	0.000	0.000	0.000
183	C	191	ASP	-1	-0.811	-0.908	44.343	6.814	6.814	0.000	0.000	0.000	0.000
184	C	192	MET	0	-0.119	-0.060	42.628	-0.081	-0.081	0.000	0.000	0.000	0.000
185	C	193	VAL	0	0.094	0.035	42.164	0.140	0.140	0.000	0.000	0.000	0.000
186	C	194	TYR	0	-0.030	-0.011	35.020	-0.127	-0.127	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.011	-0.013	40.326	-0.041	-0.041	0.000	0.000	0.000	0.000
188	C	196	GLY	0	-0.017	-0.001	38.332	-0.058	-0.058	0.000	0.000	0.000	0.000
189	C	197	ALA	0	0.009	0.002	35.998	-0.016	-0.016	0.000	0.000	0.000	0.000
190	C	198	MET	0	0.030	0.016	33.955	0.216	0.216	0.000	0.000	0.000	0.000
191	C	199	THR	0	0.043	0.028	31.456	0.191	0.191	0.000	0.000	0.000	0.000
192	C	200	ASN	0	-0.009	0.004	30.747	0.217	0.217	0.000	0.000	0.000	0.000
193	C	201	PHE	0	0.084	0.037	24.985	-0.107	-0.107	0.000	0.000	0.000	0.000
194	C	202	ASP	-1	-0.839	-0.917	28.049	10.231	10.231	0.000	0.000	0.000	0.000
195	C	203	VAL	0	-0.016	-0.013	30.271	-0.129	-0.129	0.000	0.000	0.000	0.000
196	C	204	THR	0	0.006	0.000	31.259	-0.239	-0.239	0.000	0.000	0.000	0.000
197	C	205	TYR	0	0.019	0.001	27.211	-0.119	-0.119	0.000	0.000	0.000	0.000
198	C	206	ASN	0	-0.034	-0.042	30.684	-0.083	-0.083	0.000	0.000	0.000	0.000
199	C	207	TRP	0	0.005	0.016	33.315	-0.132	-0.132	0.000	0.000	0.000	0.000
200	C	208	ILE	0	0.035	0.008	32.190	-0.173	-0.173	0.000	0.000	0.000	0.000
201	C	209	GLN	0	0.064	0.049	30.143	-0.180	-0.180	0.000	0.000	0.000	0.000
202	C	210	ASP	-1	-0.926	-0.945	32.935	7.637	7.637	0.000	0.000	0.000	0.000
203	C	211	LYS	1	0.756	0.871	36.605	-7.871	-7.871	0.000	0.000	0.000	0.000
204	C	212	CYS	0	-0.074	-0.031	33.114	-0.066	-0.066	0.000	0.000	0.000	0.000
205	C	213	VAL	0	0.052	0.026	31.866	-0.065	-0.065	0.000	0.000	0.000	0.000
206	C	214	PRO	0	-0.019	-0.020	34.803	-0.088	-0.088	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.014	0.007	36.789	0.185	0.185	0.000	0.000	0.000	0.000
208	C	216	VAL	0	0.066	0.017	37.978	0.082	0.082	0.000	0.000	0.000	0.000
209	C	217	ARG	1	0.850	0.907	38.921	-7.604	-7.604	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.919	-0.956	40.735	6.899	6.899	0.000	0.000	0.000	0.000
211	C	219	ILE	0	-0.001	0.027	38.558	0.146	0.146	0.000	0.000	0.000	0.000
212	C	220	THR	0	-0.066	-0.097	41.195	-0.312	-0.312	0.000	0.000	0.000	0.000
213	C	221	PHE	0	-0.002	-0.017	40.363	0.082	0.082	0.000	0.000	0.000	0.000
214	C	222	GLU	-1	-0.844	-0.859	40.541	7.872	7.872	0.000	0.000	0.000	0.000
215	C	223	ASN	0	-0.028	-0.031	37.176	0.262	0.262	0.000	0.000	0.000	0.000
216	C	224	GLY	0	0.025	-0.007	36.749	0.178	0.178	0.000	0.000	0.000	0.000
217	C	225	GLU	-1	-0.879	-0.939	34.123	8.758	8.758	0.000	0.000	0.000	0.000
218	C	226	GLU	-1	-0.975	-0.977	30.632	10.325	10.325	0.000	0.000	0.000	0.000
219	C	227	LEU	0	0.050	0.014	31.734	0.234	0.234	0.000	0.000	0.000	0.000
220	C	228	THR	0	-0.106	-0.056	33.097	0.058	0.058	0.000	0.000	0.000	0.000
221	C	229	GLU	-1	-0.977	-0.995	27.747	10.919	10.919	0.000	0.000	0.000	0.000
222	C	230	GLU	-1	-0.906	-0.930	27.766	10.618	10.618	0.000	0.000	0.000	0.000
223	C	231	GLY	0	-0.044	-0.010	27.747	0.354	0.354	0.000	0.000	0.000	0.000
224	C	232	LEU	0	-0.061	-0.023	28.774	0.209	0.209	0.000	0.000	0.000	0.000
225	C	233	PRO	0	-0.012	-0.009	31.513	-0.214	-0.214	0.000	0.000	0.000	0.000
226	C	234	PHE	0	0.054	0.021	34.774	-0.112	-0.112	0.000	0.000	0.000	0.000
227	C	235	LEU	0	-0.008	0.003	37.701	-0.159	-0.159	0.000	0.000	0.000	0.000
228	C	236	ILE	0	-0.026	-0.017	40.429	0.006	0.006	0.000	0.000	0.000	0.000
229	C	237	LEU	0	0.003	0.015	43.277	-0.138	-0.138	0.000	0.000	0.000	0.000
230	C	238	PHE	0	0.021	-0.005	44.730	0.025	0.025	0.000	0.000	0.000	0.000
231	C	239	HIS	1	0.865	0.890	48.197	-6.537	-6.537	0.000	0.000	0.000	0.000
232	C	240	MET	0	0.011	0.005	51.366	0.039	0.039	0.000	0.000	0.000	0.000
233	C	241	LYS	1	0.846	0.936	51.981	-5.785	-5.785	0.000	0.000	0.000	0.000
234	C	242	GLU	-1	-0.872	-0.949	53.196	5.639	5.639	0.000	0.000	0.000	0.000
235	C	243	ASP	-1	-0.827	-0.874	54.395	5.832	5.832	0.000	0.000	0.000	0.000
236	C	244	THR	0	0.028	0.004	52.585	0.105	0.105	0.000	0.000	0.000	0.000
237	C	245	GLU	-1	-0.923	-0.944	52.595	5.592	5.592	0.000	0.000	0.000	0.000
238	C	246	SER	0	-0.040	-0.078	52.256	0.141	0.141	0.000	0.000	0.000	0.000
239	C	247	LEU	0	0.001	-0.003	46.109	0.124	0.124	0.000	0.000	0.000	0.000
240	C	248	GLU	-1	-0.929	-0.967	48.000	6.129	6.129	0.000	0.000	0.000	0.000
241	C	249	ILE	0	0.001	0.009	49.276	0.074	0.074	0.000	0.000	0.000	0.000
242	C	250	PHE	0	-0.008	-0.003	42.768	0.067	0.067	0.000	0.000	0.000	0.000
243	C	251	GLN	0	-0.008	-0.016	44.080	0.249	0.249	0.000	0.000	0.000	0.000
244	C	252	ASN	0	-0.019	-0.025	44.500	0.144	0.144	0.000	0.000	0.000	0.000
245	C	253	GLU	-1	-0.797	-0.870	46.030	6.543	6.543	0.000	0.000	0.000	0.000
246	C	254	VAL	0	-0.009	-0.014	41.232	0.082	0.082	0.000	0.000	0.000	0.000
247	C	255	ALA	0	-0.021	-0.009	41.204	0.195	0.195	0.000	0.000	0.000	0.000
248	C	256	ARG	1	0.786	0.890	42.152	-6.259	-6.259	0.000	0.000	0.000	0.000
249	C	257	GLN	0	-0.076	-0.058	43.187	0.165	0.165	0.000	0.000	0.000	0.000
250	C	258	LEU	0	0.014	0.005	39.061	0.104	0.104	0.000	0.000	0.000	0.000
251	C	259	ILE	0	0.050	0.053	36.984	0.248	0.248	0.000	0.000	0.000	0.000
252	C	260	SER	0	-0.061	-0.046	34.876	0.112	0.112	0.000	0.000	0.000	0.000
253	C	261	GLU	-1	-0.863	-0.939	33.402	9.310	9.310	0.000	0.000	0.000	0.000
254	C	262	LYS	1	0.808	0.912	32.648	-8.763	-8.763	0.000	0.000	0.000	0.000
255	C	263	GLY	0	-0.004	-0.006	29.624	0.030	0.030	0.000	0.000	0.000	0.000
256	C	264	THR	0	-0.048	-0.020	29.466	0.394	0.394	0.000	0.000	0.000	0.000
257	C	265	ILE	0	-0.034	-0.011	30.975	0.002	0.002	0.000	0.000	0.000	0.000
258	C	266	ASN	0	0.008	0.015	33.066	0.080	0.080	0.000	0.000	0.000	0.000
259	C	267	PHE	0	-0.010	-0.011	35.300	-0.238	-0.238	0.000	0.000	0.000	0.000
260	C	268	LEU	0	-0.018	-0.001	36.990	-0.024	-0.024	0.000	0.000	0.000	0.000
261	C	269	HIS	0	-0.007	0.020	40.899	-0.227	-0.227	0.000	0.000	0.000	0.000
262	C	270	ALA	0	0.063	0.041	44.088	0.101	0.101	0.000	0.000	0.000	0.000
263	C	271	ASP	-1	-0.725	-0.871	46.104	6.075	6.075	0.000	0.000	0.000	0.000
264	C	272	CYS	0	-0.194	-0.025	49.318	0.124	0.124	0.000	0.000	0.000	0.000
265	C	273	ASP	-1	-0.832	-0.926	51.442	6.000	6.000	0.000	0.000	0.000	0.000
266	C	274	LYS	1	0.822	0.894	48.334	-6.230	-6.230	0.000	0.000	0.000	0.000
267	C	275	PHE	0	0.023	0.029	42.639	0.031	0.031	0.000	0.000	0.000	0.000
268	C	276	ARG	1	0.940	0.978	48.066	-5.864	-5.864	0.000	0.000	0.000	0.000
269	C	277	HIS	0	0.059	0.027	46.295	-0.105	-0.105	0.000	0.000	0.000	0.000
270	C	278	PRO	0	0.045	0.005	44.279	0.007	0.007	0.000	0.000	0.000	0.000
271	C	279	LEU	0	0.012	-0.002	46.226	0.015	0.015	0.000	0.000	0.000	0.000
272	C	280	LEU	0	-0.068	-0.026	49.349	-0.107	-0.107	0.000	0.000	0.000	0.000
273	C	281	HIS	0	-0.079	-0.012	42.397	-0.023	-0.023	0.000	0.000	0.000	0.000
274	C	282	ILE	0	-0.007	-0.008	47.858	0.012	0.012	0.000	0.000	0.000	0.000
275	C	283	GLN	0	-0.056	-0.038	49.642	-0.147	-0.147	0.000	0.000	0.000	0.000
276	C	284	LYS	1	0.823	0.922	52.013	-5.983	-5.983	0.000	0.000	0.000	0.000
277	C	285	THR	0	0.056	0.023	53.370	0.059	0.059	0.000	0.000	0.000	0.000
278	C	286	PRO	0	0.019	-0.025	54.275	0.006	0.006	0.000	0.000	0.000	0.000
279	C	287	ALA	0	0.001	-0.011	55.261	-0.005	-0.005	0.000	0.000	0.000	0.000
280	C	288	ASP	-1	-0.835	-0.909	55.303	5.627	5.627	0.000	0.000	0.000	0.000
281	C	290	PRO	0	0.044	0.020	52.413	-0.097	-0.097	0.000	0.000	0.000	0.000
282	C	291	VAL	0	-0.032	-0.018	49.061	-0.050	-0.050	0.000	0.000	0.000	0.000
283	C	292	ILE	0	0.000	0.010	45.592	0.089	0.089	0.000	0.000	0.000	0.000
284	C	293	ALA	0	0.013	-0.011	45.050	-0.093	-0.093	0.000	0.000	0.000	0.000
285	C	294	ILE	0	0.003	0.014	38.722	0.093	0.093	0.000	0.000	0.000	0.000
286	C	295	ASP	-1	-0.816	-0.908	39.339	8.030	8.030	0.000	0.000	0.000	0.000
287	C	296	SER	0	-0.037	-0.029	35.735	0.209	0.209	0.000	0.000	0.000	0.000
288	C	297	PHE	0	0.013	0.014	33.106	0.287	0.287	0.000	0.000	0.000	0.000
289	C	298	ARG	1	0.853	0.917	35.515	-8.469	-8.469	0.000	0.000	0.000	0.000
290	C	299	HIS	0	-0.029	-0.021	37.430	-0.197	-0.197	0.000	0.000	0.000	0.000
291	C	300	MET	0	0.019	0.018	40.269	0.076	0.076	0.000	0.000	0.000	0.000
292	C	301	TYR	0	-0.072	-0.029	39.820	-0.062	-0.062	0.000	0.000	0.000	0.000
293	C	302	VAL	0	0.014	0.006	44.680	0.024	0.024	0.000	0.000	0.000	0.000
294	C	303	PHE	0	-0.017	-0.008	46.917	0.032	0.032	0.000	0.000	0.000	0.000
295	C	304	GLY	0	-0.019	-0.003	48.343	-0.063	-0.063	0.000	0.000	0.000	0.000
296	C	305	ASP	-1	-0.888	-0.936	52.030	5.659	5.659	0.000	0.000	0.000	0.000
297	C	306	PHE	0	0.089	0.042	50.381	0.044	0.044	0.000	0.000	0.000	0.000
298	C	307	LYS	1	0.931	0.938	52.893	-5.425	-5.425	0.000	0.000	0.000	0.000
299	C	308	ASP	-1	-0.792	-0.882	52.647	5.961	5.961	0.000	0.000	0.000	0.000
300	C	309	VAL	0	-0.047	-0.027	48.352	0.075	0.075	0.000	0.000	0.000	0.000
301	C	310	LEU	0	0.007	0.001	50.363	0.048	0.048	0.000	0.000	0.000	0.000
302	C	311	ILE	0	-0.096	-0.022	52.185	-0.030	-0.030	0.000	0.000	0.000	0.000
303	C	312	PRO	0	0.036	-0.005	49.563	0.106	0.106	0.000	0.000	0.000	0.000
304	C	313	GLY	0	-0.027	-0.009	47.824	0.132	0.132	0.000	0.000	0.000	0.000
305	C	314	LYS	1	0.822	0.888	46.913	-5.912	-5.912	0.000	0.000	0.000	0.000
306	C	315	LEU	0	0.051	0.031	44.145	0.096	0.096	0.000	0.000	0.000	0.000
307	C	316	LYS	1	1.004	0.998	41.555	-7.158	-7.158	0.000	0.000	0.000	0.000
308	C	317	GLN	0	-0.110	-0.068	41.878	0.214	0.214	0.000	0.000	0.000	0.000
309	C	318	PHE	0	0.006	0.007	43.057	0.083	0.083	0.000	0.000	0.000	0.000
310	C	319	VAL	0	0.069	0.032	37.705	0.069	0.069	0.000	0.000	0.000	0.000
311	C	320	PHE	0	0.012	0.009	36.306	0.214	0.214	0.000	0.000	0.000	0.000
312	C	321	ASP	-1	-0.816	-0.914	38.719	7.435	7.435	0.000	0.000	0.000	0.000
313	C	322	LEU	0	-0.061	-0.013	36.096	-0.021	-0.021	0.000	0.000	0.000	0.000
314	C	323	HIS	0	-0.048	-0.035	33.892	0.182	0.182	0.000	0.000	0.000	0.000
315	C	324	SER	0	-0.058	-0.023	34.920	0.130	0.130	0.000	0.000	0.000	0.000
316	C	325	GLY	0	-0.027	-0.005	37.521	-0.044	-0.044	0.000	0.000	0.000	0.000
317	C	326	LYS	1	0.870	0.955	38.355	-7.101	-7.101	0.000	0.000	0.000	0.000
318	C	327	LEU	0	-0.053	-0.053	41.973	-0.146	-0.146	0.000	0.000	0.000	0.000
319	C	328	HIS	0	0.130	0.087	39.721	-0.072	-0.072	0.000	0.000	0.000	0.000
320	C	329	ARG	1	0.744	0.906	44.666	-6.314	-6.314	0.000	0.000	0.000	0.000
321	C	330	GLU	-1	-0.824	-0.926	46.813	6.200	6.200	0.000	0.000	0.000	0.000
322	C	331	PHE	0	0.019	0.012	43.865	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:GLU)