FMO DATABASE

FMODB ID: K9VZ3

Calculation Name: 5HU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HU7

Chain ID: A

ChEMBL ID:

UniProt ID: C0ZGQ4

Base Structure: X-ray

Registration Date: 2023-06-22

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3500377.184887
FMO2-HF: Nuclear repulsion	3397197.1362
FMO2-HF: Total energy	-103180.048687
FMO2-MP2: Total energy	-103479.041018

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:2848:ASP)

Summations of interaction energy for fragment #1(A:2848:ASP)

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.
112.651	107.839	18.685	-8.307	-5.564	0.086

Interaction energy analysis for fragmet #1(A:2848:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.958

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	2850	LEU	0	-0.044	-0.005	3.883	-2.245	-0.911	-0.018	-0.584	-0.731	0.000
4	A	2851	HIS	0	0.036	0.014	6.573	-2.307	-2.307	0.000	0.000	0.000	0.000
5	A	2852	PRO	0	-0.030	-0.017	9.017	1.075	1.075	0.000	0.000	0.000	0.000
6	A	2853	LEU	0	-0.023	-0.016	10.577	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	2854	LEU	0	0.019	0.049	10.571	-0.712	-0.712	0.000	0.000	0.000	0.000
8	A	2855	HIS	0	-0.003	-0.005	7.084	3.830	3.830	0.000	0.000	0.000	0.000
9	A	2856	LYS	1	0.875	0.915	1.675	-103.752	-109.898	18.703	-7.723	-4.833	0.086
10	A	2857	ASN	0	0.037	0.054	6.772	-6.046	-6.046	0.000	0.000	0.000	0.000
11	A	2858	THR	0	-0.046	-0.053	8.701	2.239	2.239	0.000	0.000	0.000	0.000
12	A	2859	SER	0	0.016	0.000	11.106	-2.648	-2.648	0.000	0.000	0.000	0.000
13	A	2860	ASP	-1	-0.882	-0.939	13.765	18.502	18.502	0.000	0.000	0.000	0.000
14	A	2861	LEU	0	-0.075	-0.049	16.499	-0.541	-0.541	0.000	0.000	0.000	0.000
15	A	2862	TYR	0	-0.060	-0.034	20.017	-1.028	-1.028	0.000	0.000	0.000	0.000
16	A	2863	GLU	-1	-0.774	-0.848	18.391	15.596	15.596	0.000	0.000	0.000	0.000
17	A	2864	LEU	0	0.006	0.023	15.149	1.113	1.113	0.000	0.000	0.000	0.000
18	A	2865	ARG	1	0.872	0.918	14.259	-19.845	-19.845	0.000	0.000	0.000	0.000
19	A	2866	TYR	0	-0.010	-0.003	10.182	2.804	2.804	0.000	0.000	0.000	0.000
20	A	2867	SER	0	0.003	-0.001	10.463	-1.877	-1.877	0.000	0.000	0.000	0.000
21	A	2868	SER	0	-0.024	-0.035	9.874	4.492	4.492	0.000	0.000	0.000	0.000
22	A	2869	SER	0	-0.039	-0.010	11.187	-2.208	-2.208	0.000	0.000	0.000	0.000
23	A	2870	PHE	0	-0.048	-0.021	11.963	1.247	1.247	0.000	0.000	0.000	0.000
24	A	2871	THR	0	-0.006	-0.044	13.748	-1.149	-1.149	0.000	0.000	0.000	0.000
25	A	2872	GLY	0	0.008	0.004	16.242	-1.004	-1.004	0.000	0.000	0.000	0.000
26	A	2873	GLN	0	-0.006	-0.002	15.147	-1.141	-1.141	0.000	0.000	0.000	0.000
27	A	2874	GLU	-1	-0.758	-0.852	11.874	19.639	19.639	0.000	0.000	0.000	0.000
28	A	2875	LEU	0	0.019	-0.007	13.415	-0.902	-0.902	0.000	0.000	0.000	0.000
29	A	2876	PHE	0	0.032	0.000	15.207	-0.741	-0.741	0.000	0.000	0.000	0.000
30	A	2877	MET	0	-0.041	0.010	16.044	-0.595	-0.595	0.000	0.000	0.000	0.000
31	A	2878	ALA	0	-0.031	-0.003	18.097	-0.694	-0.694	0.000	0.000	0.000	0.000
32	A	2879	ASP	-1	-0.801	-0.893	19.574	11.136	11.136	0.000	0.000	0.000	0.000
33	A	2880	HIS	1	0.830	0.913	23.094	-10.547	-10.547	0.000	0.000	0.000	0.000
34	A	2881	LEU	0	-0.073	-0.049	25.282	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	2882	GLY	0	0.001	0.018	22.238	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	2883	ASN	0	-0.061	-0.043	20.007	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	2884	GLY	0	0.080	0.032	23.356	-0.480	-0.480	0.000	0.000	0.000	0.000
38	A	2885	GLN	0	-0.086	-0.047	24.645	0.264	0.264	0.000	0.000	0.000	0.000
39	A	2886	ARG	1	0.799	0.899	20.562	-13.406	-13.406	0.000	0.000	0.000	0.000
40	A	2887	PHE	0	0.060	0.038	24.789	0.463	0.463	0.000	0.000	0.000	0.000
41	A	2888	PHE	0	-0.023	-0.012	17.475	0.336	0.336	0.000	0.000	0.000	0.000
42	A	2889	PRO	0	0.025	0.005	20.616	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	2890	LEU	0	0.045	0.016	22.885	0.433	0.433	0.000	0.000	0.000	0.000
44	A	2891	ILE	0	0.018	-0.003	22.117	0.236	0.236	0.000	0.000	0.000	0.000
45	A	2892	ALA	0	0.001	0.013	18.752	0.540	0.540	0.000	0.000	0.000	0.000
46	A	2893	TYR	0	0.051	0.029	19.155	1.038	1.038	0.000	0.000	0.000	0.000
47	A	2894	LEU	0	-0.001	0.010	21.067	0.324	0.324	0.000	0.000	0.000	0.000
48	A	2895	GLU	-1	-0.717	-0.843	16.512	17.871	17.871	0.000	0.000	0.000	0.000
49	A	2896	MET	0	-0.035	-0.011	15.139	0.918	0.918	0.000	0.000	0.000	0.000
50	A	2897	ALA	0	0.035	0.021	16.684	0.912	0.912	0.000	0.000	0.000	0.000
51	A	2898	ARG	1	0.842	0.903	15.950	-17.194	-17.194	0.000	0.000	0.000	0.000
52	A	2899	ALA	0	-0.039	-0.015	13.441	0.271	0.271	0.000	0.000	0.000	0.000
53	A	2900	ALA	0	0.007	-0.006	14.438	1.018	1.018	0.000	0.000	0.000	0.000
54	A	2901	VAL	0	0.040	0.009	15.487	0.430	0.430	0.000	0.000	0.000	0.000
55	A	2902	LYS	1	0.931	0.973	15.339	-19.095	-19.095	0.000	0.000	0.000	0.000
56	A	2903	GLN	0	-0.047	-0.025	9.803	1.612	1.612	0.000	0.000	0.000	0.000
57	A	2904	ALA	0	-0.026	0.000	14.151	0.458	0.458	0.000	0.000	0.000	0.000
58	A	2905	ALA	0	-0.037	-0.004	16.539	-1.116	-1.116	0.000	0.000	0.000	0.000
59	A	2913	SER	0	-0.029	-0.018	22.824	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	2914	GLY	0	-0.002	-0.003	23.282	0.415	0.415	0.000	0.000	0.000	0.000
61	A	2915	ILE	0	-0.004	-0.008	20.835	0.205	0.205	0.000	0.000	0.000	0.000
62	A	2916	ARG	1	0.825	0.887	25.363	-10.170	-10.170	0.000	0.000	0.000	0.000
63	A	2917	MET	0	-0.095	-0.028	23.179	0.420	0.420	0.000	0.000	0.000	0.000
64	A	2918	SER	0	0.071	0.016	27.409	-0.291	-0.291	0.000	0.000	0.000	0.000
65	A	2919	HIS	0	-0.094	-0.059	29.846	0.239	0.239	0.000	0.000	0.000	0.000
66	A	2920	VAL	0	-0.012	0.003	26.806	0.211	0.211	0.000	0.000	0.000	0.000
67	A	2921	ALA	0	-0.003	-0.008	28.669	-0.448	-0.448	0.000	0.000	0.000	0.000
68	A	2922	THR	0	-0.018	-0.006	26.542	0.577	0.577	0.000	0.000	0.000	0.000
69	A	2923	ASP	-1	-0.825	-0.919	28.662	10.385	10.385	0.000	0.000	0.000	0.000
70	A	2924	ASP	-1	-0.932	-0.949	28.555	10.485	10.485	0.000	0.000	0.000	0.000
71	A	2925	PRO	0	-0.006	-0.009	27.176	0.573	0.573	0.000	0.000	0.000	0.000
72	A	2926	LEU	0	-0.004	0.016	19.592	0.050	0.050	0.000	0.000	0.000	0.000
73	A	2927	LEU	0	-0.029	-0.014	24.279	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	2928	VAL	0	-0.001	-0.020	19.338	0.640	0.640	0.000	0.000	0.000	0.000
75	A	2929	GLY	0	-0.002	-0.024	20.516	-0.537	-0.537	0.000	0.000	0.000	0.000
76	A	2930	ASP	-1	-0.943	-0.932	21.761	11.012	11.012	0.000	0.000	0.000	0.000
77	A	2931	ASP	-1	-0.839	-0.933	21.858	13.518	13.518	0.000	0.000	0.000	0.000
78	A	2932	LEU	0	-0.118	-0.051	14.202	0.556	0.556	0.000	0.000	0.000	0.000
79	A	2933	VAL	0	0.024	0.019	17.519	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	2934	GLN	0	-0.044	-0.031	13.853	1.924	1.924	0.000	0.000	0.000	0.000
81	A	2935	VAL	0	-0.011	-0.011	15.326	-1.046	-1.046	0.000	0.000	0.000	0.000
82	A	2936	HIS	0	0.027	0.023	14.704	2.597	2.597	0.000	0.000	0.000	0.000
83	A	2937	VAL	0	0.000	-0.005	15.350	-1.100	-1.100	0.000	0.000	0.000	0.000
84	A	2938	GLY	0	0.021	0.018	16.140	1.185	1.185	0.000	0.000	0.000	0.000
85	A	2939	ILE	0	-0.005	-0.018	17.537	-0.434	-0.434	0.000	0.000	0.000	0.000
86	A	2940	TYR	0	-0.052	-0.061	20.069	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	2941	PRO	0	-0.047	-0.022	23.433	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	2942	GLU	-1	-0.863	-0.935	26.290	10.616	10.616	0.000	0.000	0.000	0.000
89	A	2943	ASP	-1	-0.845	-0.906	29.295	9.079	9.079	0.000	0.000	0.000	0.000
90	A	2944	THR	0	-0.163	-0.107	29.522	0.361	0.361	0.000	0.000	0.000	0.000
91	A	2945	GLY	0	-0.038	-0.018	29.280	0.290	0.290	0.000	0.000	0.000	0.000
92	A	2946	GLU	-1	-0.943	-0.967	28.074	10.563	10.563	0.000	0.000	0.000	0.000
93	A	2947	LEU	0	-0.039	-0.016	21.759	0.205	0.205	0.000	0.000	0.000	0.000
94	A	2948	ALA	0	0.108	0.047	25.025	-0.188	-0.188	0.000	0.000	0.000	0.000
95	A	2949	TYR	0	-0.052	-0.020	20.871	0.826	0.826	0.000	0.000	0.000	0.000
96	A	2950	LYS	1	0.876	0.939	21.308	-13.569	-13.569	0.000	0.000	0.000	0.000
97	A	2951	ILE	0	-0.031	-0.003	19.006	0.885	0.885	0.000	0.000	0.000	0.000
98	A	2952	TYR	0	-0.070	-0.058	18.775	-0.640	-0.640	0.000	0.000	0.000	0.000
99	A	2953	SER	0	-0.015	-0.022	19.332	1.102	1.102	0.000	0.000	0.000	0.000
100	A	2954	GLU	-1	-0.937	-0.951	20.593	11.533	11.533	0.000	0.000	0.000	0.000
101	A	2962	SER	0	-0.056	-0.047	23.786	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	2963	VAL	0	0.008	0.010	24.495	-0.484	-0.484	0.000	0.000	0.000	0.000
103	A	2964	VAL	0	-0.025	-0.022	24.139	0.668	0.668	0.000	0.000	0.000	0.000
104	A	2965	HIS	0	0.024	0.032	22.085	0.255	0.255	0.000	0.000	0.000	0.000
105	A	2966	SER	0	0.002	-0.022	23.557	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	2967	HIS	0	-0.080	-0.047	24.246	0.656	0.656	0.000	0.000	0.000	0.000
107	A	2968	GLY	0	0.048	0.025	25.802	-0.342	-0.342	0.000	0.000	0.000	0.000
108	A	2969	MET	0	-0.012	0.025	26.075	0.591	0.591	0.000	0.000	0.000	0.000
109	A	2970	VAL	0	-0.039	-0.036	23.123	0.169	0.169	0.000	0.000	0.000	0.000
110	A	2971	GLU	-1	-0.797	-0.864	26.081	10.227	10.227	0.000	0.000	0.000	0.000
111	A	2972	PHE	0	-0.051	-0.029	20.737	0.202	0.202	0.000	0.000	0.000	0.000
112	A	2973	THR	0	0.001	-0.010	26.513	-0.471	-0.471	0.000	0.000	0.000	0.000
113	A	2974	SER	0	-0.045	-0.017	28.376	0.281	0.281	0.000	0.000	0.000	0.000
114	A	2975	PHE	0	-0.002	-0.004	27.886	-0.358	-0.358	0.000	0.000	0.000	0.000
115	A	2976	VAL	0	-0.026	-0.023	32.182	0.006	0.006	0.000	0.000	0.000	0.000
116	A	2977	GLU	-1	-0.980	-0.987	35.422	7.730	7.730	0.000	0.000	0.000	0.000
117	A	2978	VAL	0	-0.022	0.006	31.290	0.047	0.047	0.000	0.000	0.000	0.000
118	A	2979	PRO	0	-0.002	0.017	33.430	-0.253	-0.253	0.000	0.000	0.000	0.000
119	A	2980	THR	0	-0.003	-0.023	35.021	0.217	0.217	0.000	0.000	0.000	0.000
120	A	2981	LEU	0	-0.048	-0.016	36.320	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	2982	ASP	-1	-0.855	-0.928	39.076	7.125	7.125	0.000	0.000	0.000	0.000
122	A	2983	LEU	0	0.030	-0.002	36.399	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	2984	PRO	0	-0.029	-0.024	41.064	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	2985	ALA	0	0.005	0.011	44.381	-0.140	-0.140	0.000	0.000	0.000	0.000
125	A	2986	LEU	0	-0.008	0.000	40.652	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	2987	GLN	0	-0.006	-0.003	40.797	0.107	0.107	0.000	0.000	0.000	0.000
127	A	2988	ALA	0	-0.059	-0.024	44.838	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	2989	GLU	-1	-0.905	-0.942	46.754	6.655	6.655	0.000	0.000	0.000	0.000
129	A	2990	SER	0	-0.078	-0.033	46.006	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	2991	SER	0	-0.012	-0.009	48.118	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	2992	GLU	-1	-0.877	-0.921	47.465	6.369	6.369	0.000	0.000	0.000	0.000
132	A	2993	ILE	0	0.004	-0.001	43.517	0.140	0.140	0.000	0.000	0.000	0.000
133	A	2994	LEU	0	-0.049	-0.006	42.865	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	2995	THR	0	0.005	-0.027	41.233	0.200	0.200	0.000	0.000	0.000	0.000
135	A	2996	ALA	0	0.076	0.028	36.731	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	2997	ARG	1	0.809	0.871	38.702	-7.264	-7.264	0.000	0.000	0.000	0.000
137	A	2998	GLN	0	0.058	0.049	41.020	0.055	0.055	0.000	0.000	0.000	0.000
138	A	2999	CYS	0	0.029	0.035	39.499	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	3000	TYR	0	0.006	0.008	38.664	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	3001	GLU	-1	-0.839	-0.916	40.443	7.005	7.005	0.000	0.000	0.000	0.000
141	A	3002	LEU	0	-0.009	0.007	44.063	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	3003	LEU	0	-0.076	-0.048	38.652	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	3004	LYS	1	0.833	0.909	41.626	-7.352	-7.352	0.000	0.000	0.000	0.000
144	A	3005	GLU	-1	-0.996	-0.979	43.392	6.165	6.165	0.000	0.000	0.000	0.000
145	A	3006	ARG	1	0.897	0.958	44.469	-6.711	-6.711	0.000	0.000	0.000	0.000
146	A	3007	GLY	0	0.031	0.016	44.621	0.077	0.077	0.000	0.000	0.000	0.000
147	A	3008	MET	0	-0.056	-0.027	41.004	0.046	0.046	0.000	0.000	0.000	0.000
148	A	3009	ALA	0	-0.014	-0.013	40.127	0.195	0.195	0.000	0.000	0.000	0.000
149	A	3010	ASP	-1	-0.706	-0.860	38.952	7.550	7.550	0.000	0.000	0.000	0.000
150	A	3011	HIS	0	-0.048	-0.013	30.807	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	3012	SER	0	-0.024	0.004	32.149	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	3013	GLU	-1	-0.847	-0.923	28.408	10.253	10.253	0.000	0.000	0.000	0.000
153	A	3014	PHE	0	0.036	0.003	32.264	0.098	0.098	0.000	0.000	0.000	0.000
154	A	3015	GLN	0	-0.067	-0.055	28.485	-0.252	-0.252	0.000	0.000	0.000	0.000
155	A	3016	GLY	0	0.032	0.035	29.627	0.049	0.049	0.000	0.000	0.000	0.000
156	A	3017	ILE	0	-0.037	-0.009	30.264	0.003	0.003	0.000	0.000	0.000	0.000
157	A	3018	ASP	-1	-0.826	-0.897	33.882	8.795	8.795	0.000	0.000	0.000	0.000
158	A	3019	GLN	0	-0.058	-0.045	35.921	-0.188	-0.188	0.000	0.000	0.000	0.000
159	A	3020	VAL	0	0.004	0.004	37.986	0.200	0.200	0.000	0.000	0.000	0.000
160	A	3021	TYR	0	-0.031	-0.012	40.107	-0.282	-0.282	0.000	0.000	0.000	0.000
161	A	3022	ARG	1	0.802	0.890	42.582	-6.431	-6.431	0.000	0.000	0.000	0.000
162	A	3023	ALA	0	0.073	0.032	44.877	-0.183	-0.183	0.000	0.000	0.000	0.000
163	A	3024	PRO	0	0.008	-0.007	46.620	0.074	0.074	0.000	0.000	0.000	0.000
164	A	3025	GLY	0	0.003	0.005	46.370	0.003	0.003	0.000	0.000	0.000	0.000
165	A	3026	HIS	0	-0.099	-0.063	41.860	0.308	0.308	0.000	0.000	0.000	0.000
166	A	3027	VAL	0	0.033	0.024	38.722	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	3028	LEU	0	0.004	0.015	37.362	0.186	0.186	0.000	0.000	0.000	0.000
168	A	3029	VAL	0	-0.028	-0.022	34.337	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	3030	LYS	1	0.847	0.924	34.374	-8.581	-8.581	0.000	0.000	0.000	0.000
170	A	3031	LEU	0	-0.028	-0.028	29.456	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	3032	SER	0	-0.006	-0.007	29.886	0.014	0.014	0.000	0.000	0.000	0.000
172	A	3033	LEU	0	-0.010	-0.004	25.054	0.016	0.016	0.000	0.000	0.000	0.000
173	A	3034	PRO	0	0.019	0.012	23.251	0.028	0.028	0.000	0.000	0.000	0.000
174	A	3035	SER	0	-0.004	0.007	22.129	0.181	0.181	0.000	0.000	0.000	0.000
175	A	3036	ILE	0	-0.008	0.001	16.747	0.319	0.319	0.000	0.000	0.000	0.000
176	A	3037	THR	0	-0.014	-0.011	14.559	-0.731	-0.731	0.000	0.000	0.000	0.000
177	A	3038	MET	0	0.033	0.011	16.360	0.412	0.412	0.000	0.000	0.000	0.000
178	A	3039	GLU	-1	-0.889	-0.946	10.265	24.053	24.053	0.000	0.000	0.000	0.000
179	A	3040	THR	0	-0.010	-0.007	11.181	0.817	0.817	0.000	0.000	0.000	0.000
180	A	3041	ALA	0	-0.038	-0.042	13.082	0.215	0.215	0.000	0.000	0.000	0.000
181	A	3042	GLU	-1	-0.903	-0.933	12.863	20.475	20.475	0.000	0.000	0.000	0.000
182	A	3043	GLN	0	0.030	0.012	7.648	-0.246	-0.246	0.000	0.000	0.000	0.000
183	A	3044	LEU	0	-0.107	-0.047	13.367	-0.125	-0.125	0.000	0.000	0.000	0.000
184	A	3045	VAL	0	-0.006	0.005	16.442	-0.418	-0.418	0.000	0.000	0.000	0.000
185	A	3046	PHE	0	0.006	0.000	19.929	-0.760	-0.760	0.000	0.000	0.000	0.000
186	A	3047	HIS	0	0.026	0.002	19.742	0.745	0.745	0.000	0.000	0.000	0.000
187	A	3048	PRO	0	0.017	-0.008	18.162	-0.307	-0.307	0.000	0.000	0.000	0.000
188	A	3049	SER	0	0.017	-0.004	20.477	-0.247	-0.247	0.000	0.000	0.000	0.000
189	A	3050	LEU	0	-0.015	-0.001	23.985	-0.521	-0.521	0.000	0.000	0.000	0.000
190	A	3051	LEU	0	0.033	0.017	25.682	-0.455	-0.455	0.000	0.000	0.000	0.000
191	A	3052	GLU	-1	-0.867	-0.945	25.738	10.739	10.739	0.000	0.000	0.000	0.000
192	A	3053	SER	0	-0.060	-0.023	28.625	-0.412	-0.412	0.000	0.000	0.000	0.000
193	A	3054	LEU	0	0.038	0.017	29.209	-0.399	-0.399	0.000	0.000	0.000	0.000
194	A	3055	LEU	0	0.047	0.045	31.448	-0.377	-0.377	0.000	0.000	0.000	0.000
195	A	3056	PRO	0	-0.013	-0.011	32.657	-0.332	-0.332	0.000	0.000	0.000	0.000
196	A	3057	SER	0	0.030	-0.002	34.640	-0.354	-0.354	0.000	0.000	0.000	0.000
197	A	3058	THR	0	-0.024	-0.011	34.805	-0.221	-0.221	0.000	0.000	0.000	0.000
198	A	3059	ARG	1	0.907	0.948	35.508	-8.828	-8.828	0.000	0.000	0.000	0.000
199	A	3060	TYR	0	0.014	0.020	39.442	-0.183	-0.183	0.000	0.000	0.000	0.000
200	A	3061	LEU	0	0.013	0.024	40.534	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	3062	ILE	0	-0.021	-0.021	39.321	-0.210	-0.210	0.000	0.000	0.000	0.000
202	A	3063	THR	0	-0.087	-0.082	43.195	-0.207	-0.207	0.000	0.000	0.000	0.000
203	A	3064	GLU	-1	-0.884	-0.928	45.413	6.276	6.276	0.000	0.000	0.000	0.000
204	A	3065	ALA	0	0.011	0.025	46.641	-0.149	-0.149	0.000	0.000	0.000	0.000
205	A	3066	THR	0	-0.123	-0.056	47.073	-0.245	-0.245	0.000	0.000	0.000	0.000
206	A	3075	GLN	0	-0.020	-0.028	36.469	0.052	0.052	0.000	0.000	0.000	0.000
207	A	3076	LEU	0	-0.023	-0.009	31.498	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	3077	ASP	-1	-0.751	-0.848	33.268	9.390	9.390	0.000	0.000	0.000	0.000
209	A	3078	GLY	0	-0.023	-0.013	29.123	0.177	0.177	0.000	0.000	0.000	0.000
210	A	3079	THR	0	-0.066	-0.049	28.713	0.364	0.364	0.000	0.000	0.000	0.000
211	A	3080	PHE	0	-0.056	-0.043	25.940	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	3081	THR	0	-0.001	0.016	31.045	0.076	0.076	0.000	0.000	0.000	0.000
213	A	3082	LEU	0	-0.069	-0.045	28.339	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	3083	GLU	-1	-0.839	-0.896	31.728	9.246	9.246	0.000	0.000	0.000	0.000
215	A	3084	GLU	-1	-0.870	-0.935	31.632	9.496	9.496	0.000	0.000	0.000	0.000
216	A	3085	LEU	0	-0.021	-0.010	24.850	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	3086	GLU	-1	-0.790	-0.847	28.483	9.887	9.887	0.000	0.000	0.000	0.000
218	A	3087	ILE	0	-0.008	-0.012	22.520	0.059	0.059	0.000	0.000	0.000	0.000
219	A	3088	TYR	0	-0.062	-0.088	26.273	0.052	0.052	0.000	0.000	0.000	0.000
220	A	3089	GLU	-1	-0.943	-0.974	25.093	11.137	11.137	0.000	0.000	0.000	0.000
221	A	3090	ASN	0	-0.041	-0.030	19.461	0.847	0.847	0.000	0.000	0.000	0.000
222	A	3091	HIS	0	-0.046	-0.019	16.211	-1.240	-1.240	0.000	0.000	0.000	0.000
223	A	3092	PRO	0	0.021	0.034	20.801	-0.378	-0.378	0.000	0.000	0.000	0.000
224	A	3093	ALA	0	-0.028	-0.018	24.081	0.185	0.185	0.000	0.000	0.000	0.000
225	A	3094	VAL	0	-0.013	-0.010	25.993	-0.364	-0.364	0.000	0.000	0.000	0.000
226	A	3095	LYS	1	0.805	0.879	28.043	-10.334	-10.334	0.000	0.000	0.000	0.000
227	A	3096	TYR	0	-0.013	-0.020	31.121	-0.224	-0.224	0.000	0.000	0.000	0.000
228	A	3097	ALA	0	0.016	0.014	32.012	0.274	0.274	0.000	0.000	0.000	0.000
229	A	3098	LEU	0	-0.058	-0.004	33.753	-0.280	-0.280	0.000	0.000	0.000	0.000
230	A	3099	ILE	0	-0.007	-0.008	34.918	0.188	0.188	0.000	0.000	0.000	0.000
231	A	3100	ARG	1	0.991	0.984	37.760	-7.735	-7.735	0.000	0.000	0.000	0.000
232	A	3101	PHE	0	0.011	-0.001	39.594	0.179	0.179	0.000	0.000	0.000	0.000
233	A	3102	SER	0	-0.021	-0.002	39.421	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	3103	ASP	-1	-0.979	-0.987	41.379	6.836	6.836	0.000	0.000	0.000	0.000
235	A	3111	THR	0	0.027	-0.006	39.953	-0.086	-0.086	0.000	0.000	0.000	0.000
236	A	3112	ALA	0	-0.021	-0.010	40.062	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	3113	THR	0	-0.003	0.024	37.922	0.263	0.263	0.000	0.000	0.000	0.000
238	A	3114	LEU	0	-0.038	-0.024	36.250	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	3115	ASP	-1	-0.787	-0.881	36.107	8.550	8.550	0.000	0.000	0.000	0.000
240	A	3116	ILE	0	-0.046	-0.037	32.038	-0.136	-0.136	0.000	0.000	0.000	0.000
241	A	3117	GLU	-1	-0.794	-0.864	32.912	8.822	8.822	0.000	0.000	0.000	0.000
242	A	3118	LEU	0	0.007	0.008	27.697	-0.139	-0.139	0.000	0.000	0.000	0.000
243	A	3119	CYS	0	-0.012	0.006	30.564	0.065	0.065	0.000	0.000	0.000	0.000
244	A	3120	ASP	-1	-0.739	-0.867	30.205	9.619	9.619	0.000	0.000	0.000	0.000
245	A	3121	GLU	-1	-0.888	-0.948	31.365	9.284	9.284	0.000	0.000	0.000	0.000
246	A	3122	ALA	0	-0.056	-0.023	34.095	-0.307	-0.307	0.000	0.000	0.000	0.000
247	A	3123	GLY	0	0.029	0.017	35.023	-0.226	-0.226	0.000	0.000	0.000	0.000
248	A	3124	ARG	1	0.926	0.965	31.335	-9.484	-9.484	0.000	0.000	0.000	0.000
249	A	3125	ILE	0	-0.041	-0.024	31.470	0.275	0.275	0.000	0.000	0.000	0.000
250	A	3126	GLY	0	0.045	0.026	27.851	0.074	0.074	0.000	0.000	0.000	0.000
251	A	3127	ILE	0	-0.046	-0.030	24.344	0.389	0.389	0.000	0.000	0.000	0.000
252	A	3128	ARG	1	0.848	0.932	28.534	-9.309	-9.309	0.000	0.000	0.000	0.000
253	A	3129	MET	0	-0.058	-0.016	29.071	0.346	0.346	0.000	0.000	0.000	0.000
254	A	3130	ARG	1	0.851	0.894	31.817	-8.798	-8.798	0.000	0.000	0.000	0.000
255	A	3131	GLY	0	0.077	0.031	34.423	0.147	0.147	0.000	0.000	0.000	0.000
256	A	3132	PHE	0	-0.022	-0.023	29.893	0.151	0.151	0.000	0.000	0.000	0.000
257	A	3133	SER	0	-0.008	-0.009	34.039	-0.320	-0.320	0.000	0.000	0.000	0.000
258	A	3134	MET	0	-0.028	-0.011	31.969	0.380	0.380	0.000	0.000	0.000	0.000
259	A	3135	GLY	0	0.032	0.037	33.796	-0.327	-0.327	0.000	0.000	0.000	0.000
260	A	3136	SER	0	-0.072	-0.058	35.022	0.024	0.024	0.000	0.000	0.000	0.000
261	A	3137	GLU	-1	-1.003	-0.991	36.098	8.345	8.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2848:ASP)