FMO DATABASE

FMODB ID: 49YKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3505480.332791
FMO2-HF: Nuclear repulsion	3402299.575929
FMO2-HF: Total energy	-103180.756862
FMO2-MP2: Total energy	-103479.873117

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.
125.932	121.587	17.237	-7.301	-5.592	0.079

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 : -0.921 / q_NPA : -0.960

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	-0.030	0.001	3.892	-1.071	0.291	-0.017	-0.544	-0.802	0.001
4	A	2851	HIS	0	0.035	0.011	6.601	-2.982	-2.982	0.000	0.000	0.000	0.000
5	A	2852	PRO	0	-0.024	-0.013	9.016	1.363	1.363	0.000	0.000	0.000	0.000
6	A	2853	LEU	0	-0.022	-0.009	10.575	-0.642	-0.642	0.000	0.000	0.000	0.000
7	A	2854	LEU	0	0.010	0.031	10.251	-1.016	-1.016	0.000	0.000	0.000	0.000
8	A	2855	HIS	0	0.025	0.011	6.946	4.577	4.577	0.000	0.000	0.000	0.000
9	A	2856	LYS	1	0.815	0.893	1.704	-95.716	-101.423	17.254	-6.757	-4.790	0.078
10	A	2857	ASN	0	0.056	0.055	6.420	-6.395	-6.395	0.000	0.000	0.000	0.000
11	A	2858	THR	0	-0.041	-0.057	8.383	2.844	2.844	0.000	0.000	0.000	0.000
12	A	2859	SER	0	0.019	0.009	11.089	-2.747	-2.747	0.000	0.000	0.000	0.000
13	A	2860	ASP	-1	-0.863	-0.923	13.802	18.591	18.591	0.000	0.000	0.000	0.000
14	A	2861	LEU	0	-0.082	-0.049	16.567	-0.522	-0.522	0.000	0.000	0.000	0.000
15	A	2862	TYR	0	-0.071	-0.035	19.792	-1.126	-1.126	0.000	0.000	0.000	0.000
16	A	2863	GLU	-1	-0.772	-0.834	18.275	15.779	15.779	0.000	0.000	0.000	0.000
17	A	2864	LEU	0	0.005	0.018	15.431	1.132	1.132	0.000	0.000	0.000	0.000
18	A	2865	ARG	1	0.863	0.914	14.045	-20.139	-20.139	0.000	0.000	0.000	0.000
19	A	2866	TYR	0	-0.001	0.004	9.963	2.950	2.950	0.000	0.000	0.000	0.000
20	A	2867	SER	0	0.000	0.007	10.227	-2.100	-2.100	0.000	0.000	0.000	0.000
21	A	2868	SER	0	-0.030	-0.031	9.582	4.938	4.938	0.000	0.000	0.000	0.000
22	A	2869	SER	0	-0.064	-0.034	11.350	-1.828	-1.828	0.000	0.000	0.000	0.000
23	A	2870	PHE	0	-0.025	-0.003	12.258	1.451	1.451	0.000	0.000	0.000	0.000
24	A	2871	THR	0	-0.025	-0.051	14.036	-1.245	-1.245	0.000	0.000	0.000	0.000
25	A	2872	GLY	0	0.020	0.008	16.429	-1.056	-1.056	0.000	0.000	0.000	0.000
26	A	2873	GLN	0	-0.003	0.003	15.469	-1.423	-1.423	0.000	0.000	0.000	0.000
27	A	2874	GLU	-1	-0.732	-0.838	11.984	19.753	19.753	0.000	0.000	0.000	0.000
28	A	2875	LEU	0	-0.001	-0.007	13.246	-0.935	-0.935	0.000	0.000	0.000	0.000
29	A	2876	PHE	0	0.027	-0.001	15.015	-0.765	-0.765	0.000	0.000	0.000	0.000
30	A	2877	MET	0	-0.036	0.004	16.316	-0.643	-0.643	0.000	0.000	0.000	0.000
31	A	2878	ALA	0	-0.039	-0.010	18.156	-0.669	-0.669	0.000	0.000	0.000	0.000
32	A	2879	ASP	-1	-0.770	-0.869	19.723	11.422	11.422	0.000	0.000	0.000	0.000
33	A	2880	HIS	1	0.818	0.896	23.320	-10.709	-10.709	0.000	0.000	0.000	0.000
34	A	2881	LEU	0	-0.058	-0.037	25.275	-0.271	-0.271	0.000	0.000	0.000	0.000
35	A	2882	GLY	0	-0.010	-0.007	22.852	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	2883	ASN	0	-0.078	-0.041	20.685	0.203	0.203	0.000	0.000	0.000	0.000
37	A	2884	GLY	0	0.045	0.022	23.259	-0.436	-0.436	0.000	0.000	0.000	0.000
38	A	2885	GLN	0	-0.058	-0.028	24.800	0.176	0.176	0.000	0.000	0.000	0.000
39	A	2886	ARG	1	0.779	0.888	20.776	-13.636	-13.636	0.000	0.000	0.000	0.000
40	A	2887	PHE	0	0.064	0.028	25.124	0.421	0.421	0.000	0.000	0.000	0.000
41	A	2888	PHE	0	-0.014	-0.007	17.425	0.340	0.340	0.000	0.000	0.000	0.000
42	A	2889	PRO	0	0.018	0.005	20.870	-0.484	-0.484	0.000	0.000	0.000	0.000
43	A	2890	LEU	0	0.032	0.013	23.119	0.479	0.479	0.000	0.000	0.000	0.000
44	A	2891	ILE	0	0.015	-0.002	22.314	0.174	0.174	0.000	0.000	0.000	0.000
45	A	2892	ALA	0	-0.012	0.004	18.888	0.551	0.551	0.000	0.000	0.000	0.000
46	A	2893	TYR	0	0.053	0.023	19.101	1.143	1.143	0.000	0.000	0.000	0.000
47	A	2894	LEU	0	0.016	0.023	20.705	0.454	0.454	0.000	0.000	0.000	0.000
48	A	2895	GLU	-1	-0.718	-0.840	16.455	18.470	18.470	0.000	0.000	0.000	0.000
49	A	2896	MET	0	-0.009	0.000	15.140	0.792	0.792	0.000	0.000	0.000	0.000
50	A	2897	ALA	0	0.030	0.018	16.418	0.993	0.993	0.000	0.000	0.000	0.000
51	A	2898	ARG	1	0.862	0.921	15.856	-17.650	-17.650	0.000	0.000	0.000	0.000
52	A	2899	ALA	0	-0.046	-0.017	13.524	0.316	0.316	0.000	0.000	0.000	0.000
53	A	2900	ALA	0	0.022	0.002	14.226	1.086	1.086	0.000	0.000	0.000	0.000
54	A	2901	VAL	0	0.021	0.005	15.278	0.358	0.358	0.000	0.000	0.000	0.000
55	A	2902	LYS	1	0.908	0.955	15.061	-20.185	-20.185	0.000	0.000	0.000	0.000
56	A	2903	GLN	0	-0.036	-0.018	9.603	1.835	1.835	0.000	0.000	0.000	0.000
57	A	2904	ALA	0	-0.055	-0.005	13.869	0.382	0.382	0.000	0.000	0.000	0.000
58	A	2905	ALA	0	-0.038	-0.012	16.256	-1.242	-1.242	0.000	0.000	0.000	0.000
59	A	2913	SER	0	-0.028	-0.013	23.016	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	2914	GLY	0	0.005	0.002	23.133	0.479	0.479	0.000	0.000	0.000	0.000
61	A	2915	ILE	0	-0.017	-0.016	20.979	0.207	0.207	0.000	0.000	0.000	0.000
62	A	2916	ARG	1	0.805	0.878	25.504	-10.387	-10.387	0.000	0.000	0.000	0.000
63	A	2917	MET	0	-0.081	-0.025	23.127	0.523	0.523	0.000	0.000	0.000	0.000
64	A	2918	SER	0	0.059	0.010	27.301	-0.344	-0.344	0.000	0.000	0.000	0.000
65	A	2919	HIS	0	-0.087	-0.059	29.624	0.221	0.221	0.000	0.000	0.000	0.000
66	A	2920	VAL	0	-0.036	-0.003	26.516	0.164	0.164	0.000	0.000	0.000	0.000
67	A	2921	ALA	0	0.013	0.002	28.492	-0.445	-0.445	0.000	0.000	0.000	0.000
68	A	2922	THR	0	-0.007	0.004	25.997	0.781	0.781	0.000	0.000	0.000	0.000
69	A	2923	ASP	-1	-0.825	-0.908	28.202	10.583	10.583	0.000	0.000	0.000	0.000
70	A	2924	ASP	-1	-0.888	-0.928	27.793	10.941	10.941	0.000	0.000	0.000	0.000
71	A	2925	PRO	0	-0.019	-0.016	26.846	0.580	0.580	0.000	0.000	0.000	0.000
72	A	2926	LEU	0	0.017	0.025	19.660	0.044	0.044	0.000	0.000	0.000	0.000
73	A	2927	LEU	0	0.003	0.005	24.247	0.022	0.022	0.000	0.000	0.000	0.000
74	A	2928	VAL	0	-0.038	-0.033	20.124	0.751	0.751	0.000	0.000	0.000	0.000
75	A	2929	GLY	0	-0.002	-0.011	20.726	-0.502	-0.502	0.000	0.000	0.000	0.000
76	A	2930	ASP	-1	-0.941	-0.951	21.934	10.935	10.935	0.000	0.000	0.000	0.000
77	A	2931	ASP	-1	-0.831	-0.915	21.381	13.791	13.791	0.000	0.000	0.000	0.000
78	A	2932	LEU	0	-0.099	-0.053	13.978	0.530	0.530	0.000	0.000	0.000	0.000
79	A	2933	VAL	0	0.020	0.017	18.098	0.460	0.460	0.000	0.000	0.000	0.000
80	A	2934	GLN	0	-0.013	-0.006	13.877	0.984	0.984	0.000	0.000	0.000	0.000
81	A	2935	VAL	0	-0.029	-0.016	14.857	-1.124	-1.124	0.000	0.000	0.000	0.000
82	A	2936	HIS	0	-0.009	-0.004	14.236	2.560	2.560	0.000	0.000	0.000	0.000
83	A	2937	VAL	0	0.029	-0.003	14.829	-1.072	-1.072	0.000	0.000	0.000	0.000
84	A	2938	GLY	0	0.011	0.020	15.843	1.211	1.211	0.000	0.000	0.000	0.000
85	A	2939	ILE	0	-0.016	-0.021	17.323	-0.479	-0.479	0.000	0.000	0.000	0.000
86	A	2940	TYR	0	-0.042	-0.064	19.870	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	2941	PRO	0	-0.034	-0.014	23.195	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	2942	GLU	-1	-0.880	-0.945	26.030	10.798	10.798	0.000	0.000	0.000	0.000
89	A	2943	ASP	-1	-0.863	-0.919	29.041	9.230	9.230	0.000	0.000	0.000	0.000
90	A	2944	THR	0	-0.156	-0.111	29.243	0.378	0.378	0.000	0.000	0.000	0.000
91	A	2945	GLY	0	-0.031	-0.015	28.938	0.194	0.194	0.000	0.000	0.000	0.000
92	A	2946	GLU	-1	-0.939	-0.962	27.680	10.913	10.913	0.000	0.000	0.000	0.000
93	A	2947	LEU	0	-0.022	-0.014	21.677	0.068	0.068	0.000	0.000	0.000	0.000
94	A	2948	ALA	0	0.081	0.043	25.187	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	2949	TYR	0	-0.066	-0.042	20.591	0.872	0.872	0.000	0.000	0.000	0.000
96	A	2950	LYS	1	0.875	0.938	21.017	-13.917	-13.917	0.000	0.000	0.000	0.000
97	A	2951	ILE	0	-0.018	0.003	18.618	0.885	0.885	0.000	0.000	0.000	0.000
98	A	2952	TYR	0	-0.080	-0.069	18.427	-0.740	-0.740	0.000	0.000	0.000	0.000
99	A	2953	SER	0	-0.016	-0.030	18.980	1.107	1.107	0.000	0.000	0.000	0.000
100	A	2954	GLU	-1	-0.950	-0.974	20.504	11.656	11.656	0.000	0.000	0.000	0.000
101	A	2962	SER	0	-0.057	-0.029	23.137	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	2963	VAL	0	0.006	0.013	24.359	-0.364	-0.364	0.000	0.000	0.000	0.000
103	A	2964	VAL	0	-0.008	-0.015	23.622	0.722	0.722	0.000	0.000	0.000	0.000
104	A	2965	HIS	0	0.007	0.022	21.836	0.213	0.213	0.000	0.000	0.000	0.000
105	A	2966	SER	0	-0.021	-0.028	22.964	-0.197	-0.197	0.000	0.000	0.000	0.000
106	A	2967	HIS	0	-0.080	-0.055	23.584	0.742	0.742	0.000	0.000	0.000	0.000
107	A	2968	GLY	0	0.064	0.042	25.532	-0.342	-0.342	0.000	0.000	0.000	0.000
108	A	2969	MET	0	-0.026	0.016	25.896	0.652	0.652	0.000	0.000	0.000	0.000
109	A	2970	VAL	0	-0.007	-0.015	22.922	0.124	0.124	0.000	0.000	0.000	0.000
110	A	2971	GLU	-1	-0.806	-0.874	25.900	10.527	10.527	0.000	0.000	0.000	0.000
111	A	2972	PHE	0	-0.023	-0.021	20.361	0.248	0.248	0.000	0.000	0.000	0.000
112	A	2973	THR	0	-0.003	-0.008	25.905	-0.576	-0.576	0.000	0.000	0.000	0.000
113	A	2974	SER	0	-0.049	-0.034	27.860	0.370	0.370	0.000	0.000	0.000	0.000
114	A	2975	PHE	0	-0.008	-0.001	27.874	-0.395	-0.395	0.000	0.000	0.000	0.000
115	A	2976	VAL	0	-0.034	-0.020	32.381	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	2977	GLU	-1	-0.973	-0.978	35.454	7.893	7.893	0.000	0.000	0.000	0.000
117	A	2978	VAL	0	0.008	0.018	30.958	0.114	0.114	0.000	0.000	0.000	0.000
118	A	2979	PRO	0	0.017	0.023	33.355	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	2980	THR	0	-0.008	-0.019	34.717	0.223	0.223	0.000	0.000	0.000	0.000
120	A	2981	LEU	0	-0.028	-0.013	35.997	-0.231	-0.231	0.000	0.000	0.000	0.000
121	A	2982	ASP	-1	-0.834	-0.919	38.786	7.235	7.235	0.000	0.000	0.000	0.000
122	A	2983	LEU	0	0.046	0.017	35.961	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	2984	PRO	0	-0.058	-0.030	40.631	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	2985	ALA	0	0.003	0.005	44.021	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	2986	LEU	0	0.002	-0.003	40.184	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	2987	GLN	0	-0.007	0.010	40.705	0.105	0.105	0.000	0.000	0.000	0.000
127	A	2988	ALA	0	-0.051	-0.020	44.404	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	2989	GLU	-1	-0.893	-0.945	45.954	6.826	6.826	0.000	0.000	0.000	0.000
129	A	2990	SER	0	-0.080	-0.040	45.874	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	2991	SER	0	-0.008	-0.011	47.876	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	2992	GLU	-1	-0.846	-0.887	46.980	6.516	6.516	0.000	0.000	0.000	0.000
132	A	2993	ILE	0	0.001	0.005	43.805	0.145	0.145	0.000	0.000	0.000	0.000
133	A	2994	LEU	0	-0.045	-0.003	43.105	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	2995	THR	0	0.006	-0.028	40.889	0.217	0.217	0.000	0.000	0.000	0.000
135	A	2996	ALA	0	0.074	0.034	36.723	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	2997	ARG	1	0.823	0.876	38.590	-7.342	-7.342	0.000	0.000	0.000	0.000
137	A	2998	GLN	0	0.040	0.037	41.080	0.044	0.044	0.000	0.000	0.000	0.000
138	A	2999	CYS	0	0.007	0.015	39.506	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	3000	TYR	0	-0.005	0.009	38.991	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	3001	GLU	-1	-0.818	-0.903	40.672	7.154	7.154	0.000	0.000	0.000	0.000
141	A	3002	LEU	0	-0.006	0.011	44.344	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	3003	LEU	0	-0.014	-0.017	38.803	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	3004	LYS	1	0.807	0.887	41.276	-7.454	-7.454	0.000	0.000	0.000	0.000
144	A	3005	GLU	-1	-1.010	-0.979	43.771	6.228	6.228	0.000	0.000	0.000	0.000
145	A	3006	ARG	1	0.900	0.948	44.959	-6.753	-6.753	0.000	0.000	0.000	0.000
146	A	3007	GLY	0	0.014	-0.011	44.477	0.158	0.158	0.000	0.000	0.000	0.000
147	A	3008	MET	0	-0.056	-0.018	41.568	0.009	0.009	0.000	0.000	0.000	0.000
148	A	3009	ALA	0	0.006	-0.003	40.269	0.204	0.204	0.000	0.000	0.000	0.000
149	A	3010	ASP	-1	-0.745	-0.843	39.543	7.930	7.930	0.000	0.000	0.000	0.000
150	A	3011	HIS	0	-0.003	-0.005	31.198	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	3012	SER	0	-0.018	0.002	32.045	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	3013	GLU	-1	-0.899	-0.934	28.930	10.426	10.426	0.000	0.000	0.000	0.000
153	A	3014	PHE	0	0.049	0.008	32.782	0.072	0.072	0.000	0.000	0.000	0.000
154	A	3015	GLN	0	-0.066	-0.053	28.321	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	3016	GLY	0	0.031	0.039	29.473	0.082	0.082	0.000	0.000	0.000	0.000
156	A	3017	ILE	0	-0.024	-0.003	30.158	0.047	0.047	0.000	0.000	0.000	0.000
157	A	3018	ASP	-1	-0.829	-0.895	33.818	8.929	8.929	0.000	0.000	0.000	0.000
158	A	3019	GLN	0	-0.056	-0.043	36.232	-0.188	-0.188	0.000	0.000	0.000	0.000
159	A	3020	VAL	0	0.010	0.007	37.906	0.229	0.229	0.000	0.000	0.000	0.000
160	A	3021	TYR	0	-0.033	-0.006	40.178	-0.308	-0.308	0.000	0.000	0.000	0.000
161	A	3022	ARG	1	0.795	0.861	42.198	-6.524	-6.524	0.000	0.000	0.000	0.000
162	A	3023	ALA	0	0.044	0.030	44.811	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	3024	PRO	0	-0.005	-0.020	46.735	0.077	0.077	0.000	0.000	0.000	0.000
164	A	3025	GLY	0	0.010	0.017	46.302	0.013	0.013	0.000	0.000	0.000	0.000
165	A	3026	HIS	0	-0.091	-0.062	41.965	0.294	0.294	0.000	0.000	0.000	0.000
166	A	3027	VAL	0	0.027	0.017	38.689	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	3028	LEU	0	0.001	0.007	37.064	0.185	0.185	0.000	0.000	0.000	0.000
168	A	3029	VAL	0	-0.005	-0.003	34.223	-0.168	-0.168	0.000	0.000	0.000	0.000
169	A	3030	LYS	1	0.832	0.909	33.604	-8.940	-8.940	0.000	0.000	0.000	0.000
170	A	3031	LEU	0	-0.020	-0.021	29.424	0.004	0.004	0.000	0.000	0.000	0.000
171	A	3032	SER	0	-0.021	-0.020	30.075	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	3033	LEU	0	0.002	0.003	25.197	0.033	0.033	0.000	0.000	0.000	0.000
173	A	3034	PRO	0	0.019	0.013	23.361	0.081	0.081	0.000	0.000	0.000	0.000
174	A	3035	SER	0	-0.011	0.003	22.156	0.218	0.218	0.000	0.000	0.000	0.000
175	A	3036	ILE	0	0.007	0.009	16.728	0.272	0.272	0.000	0.000	0.000	0.000
176	A	3037	THR	0	-0.031	-0.018	14.237	-0.758	-0.758	0.000	0.000	0.000	0.000
177	A	3038	MET	0	0.017	0.003	16.039	0.547	0.547	0.000	0.000	0.000	0.000
178	A	3039	GLU	-1	-0.892	-0.944	10.152	24.637	24.637	0.000	0.000	0.000	0.000
179	A	3040	THR	0	-0.003	-0.020	10.963	0.690	0.690	0.000	0.000	0.000	0.000
180	A	3041	ALA	0	-0.019	-0.010	12.982	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	3042	GLU	-1	-0.897	-0.938	12.761	21.330	21.330	0.000	0.000	0.000	0.000
182	A	3043	GLN	0	0.028	0.007	7.293	-0.491	-0.491	0.000	0.000	0.000	0.000
183	A	3044	LEU	0	-0.097	-0.042	13.019	0.145	0.145	0.000	0.000	0.000	0.000
184	A	3045	VAL	0	-0.031	-0.018	16.290	-0.510	-0.510	0.000	0.000	0.000	0.000
185	A	3046	PHE	0	0.014	0.002	19.920	-0.836	-0.836	0.000	0.000	0.000	0.000
186	A	3047	HIS	0	0.016	-0.003	19.707	0.796	0.796	0.000	0.000	0.000	0.000
187	A	3048	PRO	0	0.028	0.004	18.182	-0.464	-0.464	0.000	0.000	0.000	0.000
188	A	3049	SER	0	0.003	-0.010	20.742	-0.289	-0.289	0.000	0.000	0.000	0.000
189	A	3050	LEU	0	-0.018	0.001	24.089	-0.564	-0.564	0.000	0.000	0.000	0.000
190	A	3051	LEU	0	0.045	0.024	25.763	-0.486	-0.486	0.000	0.000	0.000	0.000
191	A	3052	GLU	-1	-0.861	-0.943	26.290	10.709	10.709	0.000	0.000	0.000	0.000
192	A	3053	SER	0	-0.028	-0.013	29.095	-0.441	-0.441	0.000	0.000	0.000	0.000
193	A	3054	LEU	0	0.042	0.019	29.021	-0.407	-0.407	0.000	0.000	0.000	0.000
194	A	3055	LEU	0	0.020	0.029	31.508	-0.385	-0.385	0.000	0.000	0.000	0.000
195	A	3056	PRO	0	-0.011	-0.004	33.022	-0.317	-0.317	0.000	0.000	0.000	0.000
196	A	3057	SER	0	-0.003	-0.022	34.729	-0.362	-0.362	0.000	0.000	0.000	0.000
197	A	3058	THR	0	0.000	-0.009	34.875	-0.263	-0.263	0.000	0.000	0.000	0.000
198	A	3059	ARG	1	0.869	0.930	35.164	-8.932	-8.932	0.000	0.000	0.000	0.000
199	A	3060	TYR	0	-0.023	-0.010	39.652	-0.191	-0.191	0.000	0.000	0.000	0.000
200	A	3061	LEU	0	0.003	0.017	40.246	-0.207	-0.207	0.000	0.000	0.000	0.000
201	A	3062	ILE	0	-0.009	-0.009	39.363	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	3063	THR	0	-0.067	-0.069	43.216	-0.229	-0.229	0.000	0.000	0.000	0.000
203	A	3064	GLU	-1	-0.881	-0.924	45.433	6.352	6.352	0.000	0.000	0.000	0.000
204	A	3065	ALA	0	0.046	0.038	46.448	-0.172	-0.172	0.000	0.000	0.000	0.000
205	A	3066	THR	0	-0.127	-0.050	46.890	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	3075	GLN	0	-0.009	-0.020	36.326	0.088	0.088	0.000	0.000	0.000	0.000
207	A	3076	LEU	0	-0.021	0.005	31.508	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	3077	ASP	-1	-0.771	-0.866	33.015	9.586	9.586	0.000	0.000	0.000	0.000
209	A	3078	GLY	0	0.008	0.002	29.628	0.180	0.180	0.000	0.000	0.000	0.000
210	A	3079	THR	0	-0.089	-0.059	28.832	0.388	0.388	0.000	0.000	0.000	0.000
211	A	3080	PHE	0	-0.064	-0.052	25.896	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	3081	THR	0	-0.010	-0.001	30.901	0.029	0.029	0.000	0.000	0.000	0.000
213	A	3082	LEU	0	-0.036	-0.029	28.055	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	3083	GLU	-1	-0.833	-0.886	31.298	9.437	9.437	0.000	0.000	0.000	0.000
215	A	3084	GLU	-1	-0.855	-0.922	31.797	9.652	9.652	0.000	0.000	0.000	0.000
216	A	3085	LEU	0	-0.017	-0.009	24.818	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	3086	GLU	-1	-0.775	-0.825	28.332	10.035	10.035	0.000	0.000	0.000	0.000
218	A	3087	ILE	0	0.002	-0.010	22.677	0.061	0.061	0.000	0.000	0.000	0.000
219	A	3088	TYR	0	-0.032	-0.060	25.998	0.204	0.204	0.000	0.000	0.000	0.000
220	A	3089	GLU	-1	-0.922	-0.966	25.034	11.413	11.413	0.000	0.000	0.000	0.000
221	A	3090	ASN	0	-0.038	-0.031	19.239	1.129	1.129	0.000	0.000	0.000	0.000
222	A	3091	HIS	0	-0.047	-0.023	16.234	-1.355	-1.355	0.000	0.000	0.000	0.000
223	A	3092	PRO	0	0.035	0.042	20.851	-0.402	-0.402	0.000	0.000	0.000	0.000
224	A	3093	ALA	0	0.004	0.003	24.360	0.112	0.112	0.000	0.000	0.000	0.000
225	A	3094	VAL	0	-0.036	-0.030	26.090	-0.467	-0.467	0.000	0.000	0.000	0.000
226	A	3095	LYS	1	0.750	0.859	27.938	-10.533	-10.533	0.000	0.000	0.000	0.000
227	A	3096	TYR	0	-0.030	-0.037	30.824	-0.262	-0.262	0.000	0.000	0.000	0.000
228	A	3097	ALA	0	0.017	0.007	31.802	0.316	0.316	0.000	0.000	0.000	0.000
229	A	3098	LEU	0	-0.037	0.003	33.602	-0.286	-0.286	0.000	0.000	0.000	0.000
230	A	3099	ILE	0	-0.001	-0.006	34.931	0.250	0.250	0.000	0.000	0.000	0.000
231	A	3100	ARG	1	0.939	0.963	37.657	-7.740	-7.740	0.000	0.000	0.000	0.000
232	A	3101	PHE	0	0.020	0.000	39.531	0.175	0.175	0.000	0.000	0.000	0.000
233	A	3102	SER	0	-0.038	-0.001	39.267	0.011	0.011	0.000	0.000	0.000	0.000
234	A	3103	ASP	-1	-0.974	-0.979	41.160	6.988	6.988	0.000	0.000	0.000	0.000
235	A	3111	THR	0	0.028	-0.004	39.667	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	3112	ALA	0	-0.019	0.000	40.013	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	3113	THR	0	-0.003	0.021	37.932	0.291	0.291	0.000	0.000	0.000	0.000
238	A	3114	LEU	0	-0.043	-0.025	36.450	-0.233	-0.233	0.000	0.000	0.000	0.000
239	A	3115	ASP	-1	-0.776	-0.875	36.118	8.670	8.670	0.000	0.000	0.000	0.000
240	A	3116	ILE	0	-0.043	-0.030	32.003	-0.150	-0.150	0.000	0.000	0.000	0.000
241	A	3117	GLU	-1	-0.801	-0.872	32.643	9.043	9.043	0.000	0.000	0.000	0.000
242	A	3118	LEU	0	0.005	0.005	27.732	-0.177	-0.177	0.000	0.000	0.000	0.000
243	A	3119	CYS	0	0.012	0.015	30.364	0.092	0.092	0.000	0.000	0.000	0.000
244	A	3120	ASP	-1	-0.774	-0.876	29.902	9.795	9.795	0.000	0.000	0.000	0.000
245	A	3121	GLU	-1	-0.822	-0.915	31.280	9.710	9.710	0.000	0.000	0.000	0.000
246	A	3122	ALA	0	-0.081	-0.040	33.883	-0.327	-0.327	0.000	0.000	0.000	0.000
247	A	3123	GLY	0	0.025	0.018	34.684	-0.214	-0.214	0.000	0.000	0.000	0.000
248	A	3124	ARG	1	0.867	0.931	30.770	-9.737	-9.737	0.000	0.000	0.000	0.000
249	A	3125	ILE	0	-0.035	-0.015	31.427	0.253	0.253	0.000	0.000	0.000	0.000
250	A	3126	GLY	0	0.038	0.024	27.718	0.071	0.071	0.000	0.000	0.000	0.000
251	A	3127	ILE	0	-0.063	-0.043	24.248	0.418	0.418	0.000	0.000	0.000	0.000
252	A	3128	ARG	1	0.812	0.893	28.250	-9.598	-9.598	0.000	0.000	0.000	0.000
253	A	3129	MET	0	-0.046	-0.015	28.967	0.457	0.457	0.000	0.000	0.000	0.000
254	A	3130	ARG	1	0.828	0.877	31.744	-8.948	-8.948	0.000	0.000	0.000	0.000
255	A	3131	GLY	0	0.071	0.033	34.513	0.151	0.151	0.000	0.000	0.000	0.000
256	A	3132	PHE	0	-0.016	-0.015	30.153	0.175	0.175	0.000	0.000	0.000	0.000
257	A	3133	SER	0	-0.020	-0.035	34.082	-0.349	-0.349	0.000	0.000	0.000	0.000
258	A	3134	MET	0	-0.029	-0.020	32.037	0.466	0.466	0.000	0.000	0.000	0.000
259	A	3135	GLY	0	0.025	0.034	33.779	-0.333	-0.333	0.000	0.000	0.000	0.000
260	A	3136	SER	0	-0.074	-0.063	35.365	0.006	0.006	0.000	0.000	0.000	0.000
261	A	3137	GLU	-1	-1.000	-0.990	36.431	8.366	8.366	0.000	0.000	0.000	0.000

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