FMO DATABASE

FMODB ID: G6YV1

Calculation Name: 3WP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WP8

Chain ID: A

ChEMBL ID:

UniProt ID: K7ZP88

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	OptH
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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2919810.875455
FMO2-HF: Nuclear repulsion	2806179.971065
FMO2-HF: Total energy	-113630.90439
FMO2-MP2: Total energy	-113967.050074

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:2882:LYS)

Summations of interaction energy for fragment #1(A:2882:LYS)

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.
-40.605	-39.015	12.623	-4.723	-9.491	-0.05

Interaction energy analysis for fragmet #1(A:2882:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.962 / q_NPA : 0.977

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	2884	GLU	-1	-0.867	-0.943	1.774	-37.681	-37.914	8.253	-2.974	-5.046	-0.032
4	A	2885	GLU	-1	-0.947	-0.968	1.978	-38.834	-37.655	4.361	-1.599	-3.942	-0.018
5	A	2886	ILE	0	0.004	-0.007	3.766	6.711	7.355	0.009	-0.150	-0.503	0.000
6	A	2887	LEU	0	-0.003	-0.014	5.596	4.594	4.594	0.000	0.000	0.000	0.000
7	A	2888	SER	0	0.025	0.025	6.268	4.455	4.455	0.000	0.000	0.000	0.000
8	A	2889	LYS	1	0.881	0.940	7.425	30.613	30.613	0.000	0.000	0.000	0.000
9	A	2890	ILE	0	0.022	0.014	9.810	2.032	2.032	0.000	0.000	0.000	0.000
10	A	2891	TYR	0	0.041	0.025	9.532	1.923	1.923	0.000	0.000	0.000	0.000
11	A	2892	HIS	0	-0.027	-0.003	12.512	1.434	1.434	0.000	0.000	0.000	0.000
12	A	2893	ILE	0	0.052	0.032	12.931	1.352	1.352	0.000	0.000	0.000	0.000
13	A	2894	GLU	-1	-0.923	-0.966	15.360	-17.675	-17.675	0.000	0.000	0.000	0.000
14	A	2895	ASN	0	-0.021	-0.018	16.513	1.384	1.384	0.000	0.000	0.000	0.000
15	A	2896	GLU	-1	-0.948	-0.988	17.143	-14.782	-14.782	0.000	0.000	0.000	0.000
16	A	2897	ILE	0	-0.002	-0.009	19.049	0.996	0.996	0.000	0.000	0.000	0.000
17	A	2898	ALA	0	-0.033	-0.013	21.704	0.750	0.750	0.000	0.000	0.000	0.000
18	A	2899	ARG	1	0.951	0.966	22.912	12.779	12.779	0.000	0.000	0.000	0.000
19	A	2900	ILE	0	0.038	0.025	22.824	0.570	0.570	0.000	0.000	0.000	0.000
20	A	2901	LYS	1	0.956	0.977	24.866	12.447	12.447	0.000	0.000	0.000	0.000
21	A	2902	LYS	1	0.913	0.961	27.612	10.758	10.758	0.000	0.000	0.000	0.000
22	A	2903	LEU	0	0.019	0.006	27.983	0.321	0.321	0.000	0.000	0.000	0.000
23	A	2904	ILE	0	-0.025	-0.012	29.338	0.312	0.312	0.000	0.000	0.000	0.000
24	A	2905	ALA	0	-0.013	-0.018	32.213	0.300	0.300	0.000	0.000	0.000	0.000
25	A	2906	VAL	0	-0.007	0.012	33.958	0.245	0.245	0.000	0.000	0.000	0.000
26	A	2907	ILE	0	-0.010	0.010	33.338	0.234	0.234	0.000	0.000	0.000	0.000
27	A	2908	THR	0	0.080	0.032	36.904	0.164	0.164	0.000	0.000	0.000	0.000
28	A	2909	SER	0	-0.002	0.006	39.428	0.139	0.139	0.000	0.000	0.000	0.000
29	A	2910	ASN	0	-0.028	-0.029	36.848	0.245	0.245	0.000	0.000	0.000	0.000
30	A	2911	ILE	0	-0.071	-0.022	38.760	0.094	0.094	0.000	0.000	0.000	0.000
31	A	2912	THR	0	-0.051	-0.030	42.282	0.167	0.167	0.000	0.000	0.000	0.000
32	A	2913	GLU	-1	-0.885	-0.932	44.475	-6.407	-6.407	0.000	0.000	0.000	0.000
33	A	2914	VAL	0	-0.014	-0.004	45.030	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	2915	VAL	0	-0.043	-0.012	47.368	0.066	0.066	0.000	0.000	0.000	0.000
35	A	2916	ASP	-1	-0.779	-0.890	49.734	-5.730	-5.730	0.000	0.000	0.000	0.000
36	A	2917	GLY	0	-0.015	-0.030	52.912	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	2918	ASN	0	-0.054	-0.027	55.147	0.078	0.078	0.000	0.000	0.000	0.000
38	A	2919	GLY	0	-0.041	-0.009	52.029	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2920	ASN	0	-0.039	-0.013	51.937	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	2921	LYS	1	0.914	0.955	45.541	6.717	6.717	0.000	0.000	0.000	0.000
41	A	2922	VAL	0	0.028	0.004	50.362	0.104	0.104	0.000	0.000	0.000	0.000
42	A	2923	ASN	0	0.042	0.029	47.762	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	2924	ILE	0	-0.005	-0.025	48.067	0.129	0.129	0.000	0.000	0.000	0.000
44	A	2925	ILE	0	-0.004	-0.012	47.466	0.089	0.089	0.000	0.000	0.000	0.000
45	A	2926	ASP	-1	-0.885	-0.937	51.097	-5.930	-5.930	0.000	0.000	0.000	0.000
46	A	2927	GLN	0	-0.044	-0.017	53.706	0.186	0.186	0.000	0.000	0.000	0.000
47	A	2928	VAL	0	-0.048	-0.016	53.185	0.104	0.104	0.000	0.000	0.000	0.000
48	A	2929	VAL	0	-0.041	-0.038	53.820	0.116	0.116	0.000	0.000	0.000	0.000
49	A	2930	ASN	0	-0.015	-0.011	56.048	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	2931	THR	0	0.017	0.006	54.781	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	2932	LYS	1	0.875	0.926	56.484	5.114	5.114	0.000	0.000	0.000	0.000
52	A	2933	PRO	0	-0.018	0.005	59.762	0.059	0.059	0.000	0.000	0.000	0.000
53	A	2934	ASP	-1	-0.910	-0.973	62.921	-4.756	-4.756	0.000	0.000	0.000	0.000
54	A	2935	ASN	0	0.006	0.001	66.120	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	2936	LYS	1	0.942	0.982	69.217	4.385	4.385	0.000	0.000	0.000	0.000
56	A	2937	ASN	0	0.010	0.018	63.274	0.063	0.063	0.000	0.000	0.000	0.000
57	A	2938	GLN	0	0.009	-0.021	67.389	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	2939	ASP	-1	-0.900	-0.932	64.490	-4.792	-4.792	0.000	0.000	0.000	0.000
59	A	2940	SER	0	-0.068	-0.047	63.269	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	2941	LEU	0	-0.004	-0.014	59.258	0.064	0.064	0.000	0.000	0.000	0.000
61	A	2942	PHE	0	-0.069	-0.028	57.694	0.027	0.027	0.000	0.000	0.000	0.000
62	A	2943	LEU	0	-0.019	0.019	63.902	0.050	0.050	0.000	0.000	0.000	0.000
63	A	2944	THR	0	-0.053	-0.027	67.566	0.022	0.022	0.000	0.000	0.000	0.000
64	A	2945	TYR	0	0.054	0.004	70.537	0.035	0.035	0.000	0.000	0.000	0.000
65	A	2946	ASP	-1	-0.826	-0.885	74.223	-4.270	-4.270	0.000	0.000	0.000	0.000
66	A	2947	LYS	1	0.915	0.959	76.251	4.106	4.106	0.000	0.000	0.000	0.000
67	A	2948	GLN	0	-0.061	-0.046	78.846	0.043	0.043	0.000	0.000	0.000	0.000
68	A	2949	GLY	0	0.017	-0.003	79.986	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	2950	GLN	0	-0.067	-0.029	79.853	0.017	0.017	0.000	0.000	0.000	0.000
70	A	2951	GLU	-1	-0.886	-0.914	76.290	-4.115	-4.115	0.000	0.000	0.000	0.000
71	A	2952	THR	0	-0.040	-0.027	71.644	0.015	0.015	0.000	0.000	0.000	0.000
72	A	2953	THR	0	-0.082	-0.071	69.192	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	2954	ASP	-1	-0.747	-0.850	64.480	-4.974	-4.974	0.000	0.000	0.000	0.000
74	A	2955	ARG	1	0.851	0.937	64.655	4.569	4.569	0.000	0.000	0.000	0.000
75	A	2956	LEU	0	0.051	0.004	60.154	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	2957	THR	0	0.016	0.014	57.731	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	2958	ILE	0	0.095	0.050	58.063	0.099	0.099	0.000	0.000	0.000	0.000
78	A	2959	GLY	0	-0.001	0.000	60.061	0.082	0.082	0.000	0.000	0.000	0.000
79	A	2960	GLN	0	-0.024	-0.018	61.777	0.150	0.150	0.000	0.000	0.000	0.000
80	A	2961	THR	0	0.000	-0.002	63.722	0.064	0.064	0.000	0.000	0.000	0.000
81	A	2962	VAL	0	-0.001	0.009	63.324	0.089	0.089	0.000	0.000	0.000	0.000
82	A	2963	GLN	0	0.067	0.020	65.276	0.146	0.146	0.000	0.000	0.000	0.000
83	A	2964	LYS	1	0.917	0.970	67.809	4.518	4.518	0.000	0.000	0.000	0.000
84	A	2965	MET	0	0.011	0.009	68.558	0.042	0.042	0.000	0.000	0.000	0.000
85	A	2966	ASN	0	-0.098	-0.054	69.248	0.108	0.108	0.000	0.000	0.000	0.000
86	A	2967	THR	0	-0.063	-0.019	71.626	0.057	0.057	0.000	0.000	0.000	0.000
87	A	2968	ASP	-1	-0.889	-0.943	73.565	-4.198	-4.198	0.000	0.000	0.000	0.000
88	A	2969	GLY	0	0.007	0.012	74.613	0.066	0.066	0.000	0.000	0.000	0.000
89	A	2970	ILE	0	0.007	0.008	72.397	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	2971	LYS	1	0.943	0.983	74.506	4.245	4.245	0.000	0.000	0.000	0.000
91	A	2972	PHE	0	-0.038	-0.046	76.419	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2973	PHE	0	-0.036	0.000	78.083	0.060	0.060	0.000	0.000	0.000	0.000
93	A	2974	HIS	0	-0.019	-0.010	76.261	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	2975	THR	0	0.012	0.000	79.860	0.081	0.081	0.000	0.000	0.000	0.000
95	A	2976	ASN	0	-0.068	-0.030	80.092	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	2977	ALA	0	0.043	0.020	80.112	0.048	0.048	0.000	0.000	0.000	0.000
97	A	2978	ASP	-1	-0.789	-0.823	81.438	-3.773	-3.773	0.000	0.000	0.000	0.000
98	A	2979	THR	0	-0.050	-0.046	78.671	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	2980	SER	0	-0.089	-0.092	81.078	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	2981	LYS	1	0.893	0.953	81.377	3.748	3.748	0.000	0.000	0.000	0.000
101	A	2982	GLY	0	0.066	0.035	81.995	0.038	0.038	0.000	0.000	0.000	0.000
102	A	2983	ASP	-1	-0.912	-0.964	83.760	-3.565	-3.565	0.000	0.000	0.000	0.000
103	A	2984	LEU	0	-0.085	-0.044	82.917	0.009	0.009	0.000	0.000	0.000	0.000
104	A	2985	GLY	0	0.021	0.006	80.054	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	2986	THR	0	-0.065	-0.041	75.406	0.038	0.038	0.000	0.000	0.000	0.000
106	A	2987	THR	0	0.018	0.019	75.422	0.019	0.019	0.000	0.000	0.000	0.000
107	A	2988	ASN	0	-0.004	-0.005	78.538	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	2989	ASP	-1	-0.848	-0.921	77.279	-4.039	-4.039	0.000	0.000	0.000	0.000
109	A	2990	SER	0	-0.097	-0.036	80.123	0.047	0.047	0.000	0.000	0.000	0.000
110	A	2991	SER	0	-0.007	-0.016	80.697	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	2992	ALA	0	0.006	-0.003	81.224	0.058	0.058	0.000	0.000	0.000	0.000
112	A	2993	GLY	0	0.002	0.002	82.119	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	2994	GLY	0	0.010	0.019	84.173	0.000	0.000	0.000	0.000	0.000	0.000
114	A	2995	LEU	0	0.041	0.045	81.775	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	2996	ASN	0	-0.042	-0.033	83.035	0.009	0.009	0.000	0.000	0.000	0.000
116	A	2997	SER	0	-0.020	-0.025	84.061	0.032	0.032	0.000	0.000	0.000	0.000
117	A	2998	THR	0	-0.022	-0.022	83.139	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	2999	ALA	0	0.010	0.021	83.211	0.053	0.053	0.000	0.000	0.000	0.000
119	A	3000	ILE	0	-0.008	-0.005	82.597	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	3001	GLY	0	0.066	0.020	83.061	0.054	0.054	0.000	0.000	0.000	0.000
121	A	3002	VAL	0	0.021	0.006	82.906	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	3003	ASN	0	0.034	-0.001	83.707	0.019	0.019	0.000	0.000	0.000	0.000
123	A	3004	ALA	0	-0.061	0.017	85.099	0.046	0.046	0.000	0.000	0.000	0.000
124	A	3005	ILE	0	-0.008	-0.031	85.301	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	3006	VAL	0	0.001	0.011	86.172	0.051	0.051	0.000	0.000	0.000	0.000
126	A	3007	ALA	0	0.009	0.008	86.335	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	3008	ASN	0	-0.022	-0.031	83.200	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	3009	GLY	0	0.030	0.023	86.884	0.040	0.040	0.000	0.000	0.000	0.000
129	A	3010	ALA	0	-0.007	0.015	88.905	0.044	0.044	0.000	0.000	0.000	0.000
130	A	3011	ASP	-1	-0.865	-0.959	87.743	-3.640	-3.640	0.000	0.000	0.000	0.000
131	A	3012	SER	0	-0.078	-0.055	87.640	0.044	0.044	0.000	0.000	0.000	0.000
132	A	3013	SER	0	-0.017	0.007	88.768	0.041	0.041	0.000	0.000	0.000	0.000
133	A	3014	VAL	0	-0.016	-0.007	88.127	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	3015	ALA	0	0.025	0.023	87.892	0.050	0.050	0.000	0.000	0.000	0.000
135	A	3016	LEU	0	-0.001	0.001	87.002	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	3017	GLY	0	0.061	0.022	87.982	0.050	0.050	0.000	0.000	0.000	0.000
137	A	3018	HIS	0	-0.044	-0.008	87.706	0.008	0.008	0.000	0.000	0.000	0.000
138	A	3019	ASN	0	0.037	0.013	88.469	0.019	0.019	0.000	0.000	0.000	0.000
139	A	3020	THR	0	-0.031	0.004	89.428	0.028	0.028	0.000	0.000	0.000	0.000
140	A	3021	LYS	1	0.957	0.978	89.430	3.471	3.471	0.000	0.000	0.000	0.000
141	A	3022	VAL	0	-0.006	-0.003	90.845	0.041	0.041	0.000	0.000	0.000	0.000
142	A	3023	ASN	0	-0.005	-0.021	91.167	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	3024	GLY	0	0.023	0.044	93.355	0.000	0.000	0.000	0.000	0.000	0.000
144	A	3025	LYS	1	0.903	0.934	91.763	3.408	3.408	0.000	0.000	0.000	0.000
145	A	3026	GLN	0	-0.062	-0.032	92.503	0.070	0.070	0.000	0.000	0.000	0.000
146	A	3027	SER	0	0.046	0.036	93.127	0.049	0.049	0.000	0.000	0.000	0.000
147	A	3028	ILE	0	-0.005	-0.005	92.800	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	3029	ALA	0	-0.007	0.002	92.810	0.044	0.044	0.000	0.000	0.000	0.000
149	A	3030	ILE	0	-0.012	-0.017	92.197	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	3031	GLY	0	0.028	0.010	92.601	0.049	0.049	0.000	0.000	0.000	0.000
151	A	3032	SER	0	-0.056	-0.014	92.521	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	3033	GLY	0	0.077	0.007	93.012	0.043	0.043	0.000	0.000	0.000	0.000
153	A	3034	ALA	0	-0.075	0.000	94.581	0.029	0.029	0.000	0.000	0.000	0.000
154	A	3035	GLU	-1	-0.893	-0.975	94.507	-3.345	-3.345	0.000	0.000	0.000	0.000
155	A	3036	ALA	0	-0.010	0.002	95.342	0.042	0.042	0.000	0.000	0.000	0.000
156	A	3037	LEU	0	-0.060	-0.057	95.589	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	3038	GLY	0	0.092	0.076	97.575	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	3039	ASN	0	-0.040	-0.022	96.746	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	3040	GLN	0	-0.036	-0.020	97.256	0.061	0.061	0.000	0.000	0.000	0.000
160	A	3041	SER	0	0.023	0.016	97.908	0.028	0.028	0.000	0.000	0.000	0.000
161	A	3042	ILE	0	-0.002	-0.020	97.548	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	3043	SER	0	-0.023	-0.006	97.378	0.043	0.043	0.000	0.000	0.000	0.000
163	A	3044	ILE	0	0.012	0.002	96.640	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	3045	GLY	0	0.021	-0.005	97.440	0.043	0.043	0.000	0.000	0.000	0.000
165	A	3046	THR	0	-0.065	-0.036	97.590	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	3047	GLY	0	0.040	0.017	97.737	0.036	0.036	0.000	0.000	0.000	0.000
167	A	3048	ASN	0	-0.040	-0.008	99.261	0.056	0.056	0.000	0.000	0.000	0.000
168	A	3049	LYS	1	0.958	0.978	99.410	3.133	3.133	0.000	0.000	0.000	0.000
169	A	3050	VAL	0	-0.029	-0.005	100.283	0.037	0.037	0.000	0.000	0.000	0.000
170	A	3051	THR	0	-0.050	-0.044	100.436	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	3052	GLY	0	0.049	0.048	102.272	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	3053	ASP	-1	-0.867	-0.949	101.559	-3.166	-3.166	0.000	0.000	0.000	0.000
173	A	3054	HIS	0	-0.052	-0.034	101.594	0.037	0.037	0.000	0.000	0.000	0.000
174	A	3055	SER	0	-0.009	-0.008	102.732	0.039	0.039	0.000	0.000	0.000	0.000
175	A	3056	GLY	0	0.033	-0.002	102.262	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	3057	ALA	0	-0.033	-0.013	102.315	0.043	0.043	0.000	0.000	0.000	0.000
177	A	3058	ILE	0	-0.031	-0.002	100.949	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	3059	GLY	0	0.034	0.006	102.336	0.042	0.042	0.000	0.000	0.000	0.000
179	A	3060	ASP	-1	-0.970	-0.957	102.004	-3.113	-3.113	0.000	0.000	0.000	0.000
180	A	3061	GLY	0	0.093	0.034	102.610	0.034	0.034	0.000	0.000	0.000	0.000
181	A	3062	THR	0	-0.041	-0.014	104.307	0.043	0.043	0.000	0.000	0.000	0.000
182	A	3063	ILE	0	-0.064	-0.030	104.185	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	3064	VAL	0	-0.002	-0.005	104.930	0.033	0.033	0.000	0.000	0.000	0.000
184	A	3065	ASN	0	-0.002	-0.021	105.082	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	3066	GLY	0	0.007	0.029	107.117	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	3067	ALA	0	0.027	0.032	106.679	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	3068	ASN	0	-0.019	-0.020	106.575	0.009	0.009	0.000	0.000	0.000	0.000
188	A	3069	SER	0	-0.018	-0.021	107.483	0.035	0.035	0.000	0.000	0.000	0.000
189	A	3070	TYR	0	-0.021	-0.006	103.372	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	3071	SER	0	0.009	0.011	106.975	0.047	0.047	0.000	0.000	0.000	0.000
191	A	3072	VAL	0	-0.043	-0.019	106.447	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	3073	GLY	0	0.005	-0.010	107.024	0.038	0.038	0.000	0.000	0.000	0.000
193	A	3074	ASN	0	0.004	0.005	106.460	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	3075	ASN	0	-0.013	-0.012	107.367	0.018	0.018	0.000	0.000	0.000	0.000
195	A	3076	ASN	0	-0.005	-0.001	108.752	0.054	0.054	0.000	0.000	0.000	0.000
196	A	3077	GLN	0	-0.010	-0.027	108.946	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	3078	VAL	0	0.032	0.018	109.583	0.030	0.030	0.000	0.000	0.000	0.000
198	A	3079	LEU	0	-0.004	-0.013	109.908	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	3080	THR	0	-0.026	-0.001	111.928	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	3081	ASP	-1	-0.770	-0.876	111.049	-2.909	-2.909	0.000	0.000	0.000	0.000
201	A	3082	ASP	-1	-0.918	-0.952	111.346	-2.824	-2.824	0.000	0.000	0.000	0.000
202	A	3083	THR	0	-0.090	-0.034	112.107	0.039	0.039	0.000	0.000	0.000	0.000
203	A	3084	PHE	0	0.015	0.008	109.386	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	3085	VAL	0	0.004	0.003	111.529	0.034	0.034	0.000	0.000	0.000	0.000
205	A	3086	LEU	0	0.013	0.025	110.936	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	3087	GLY	0	-0.001	-0.018	111.964	0.037	0.037	0.000	0.000	0.000	0.000
207	A	3088	ASN	0	0.013	0.036	110.731	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	3089	ASN	0	-0.009	-0.026	112.083	0.017	0.017	0.000	0.000	0.000	0.000
209	A	3090	VAL	0	-0.009	0.007	113.404	0.028	0.028	0.000	0.000	0.000	0.000
210	A	3091	THR	0	-0.008	-0.013	113.247	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	3092	LYS	1	0.940	0.983	115.244	2.674	2.674	0.000	0.000	0.000	0.000
212	A	3093	THR	0	0.016	-0.008	114.857	0.001	0.001	0.000	0.000	0.000	0.000
213	A	3094	ILE	0	-0.027	0.001	117.815	0.009	0.009	0.000	0.000	0.000	0.000
214	A	3095	ALA	0	0.049	0.031	116.263	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	3096	GLY	0	0.020	0.001	116.045	0.029	0.029	0.000	0.000	0.000	0.000
216	A	3097	SER	0	-0.062	-0.027	117.496	0.008	0.008	0.000	0.000	0.000	0.000
217	A	3098	VAL	0	0.008	0.002	115.945	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	3099	VAL	0	-0.015	-0.005	116.238	0.031	0.031	0.000	0.000	0.000	0.000
219	A	3100	LEU	0	0.013	0.010	115.969	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	3101	GLY	0	0.020	-0.001	116.387	0.029	0.029	0.000	0.000	0.000	0.000
221	A	3102	ASN	0	-0.064	-0.039	115.765	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	3103	GLY	0	0.066	0.029	116.876	0.026	0.026	0.000	0.000	0.000	0.000
223	A	3104	SER	0	-0.062	-0.023	118.788	0.028	0.028	0.000	0.000	0.000	0.000
224	A	3105	ALA	0	0.006	-0.001	118.999	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	3106	ALA	0	0.006	0.007	119.764	0.022	0.022	0.000	0.000	0.000	0.000
226	A	3107	THR	0	-0.044	-0.038	121.172	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	3108	THR	0	0.040	0.028	123.834	0.004	0.004	0.000	0.000	0.000	0.000
228	A	3109	GLY	0	0.049	0.009	124.109	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	3110	ALA	0	-0.032	0.002	124.883	0.018	0.018	0.000	0.000	0.000	0.000
230	A	3111	GLY	0	-0.031	-0.016	126.617	0.005	0.005	0.000	0.000	0.000	0.000
231	A	3112	GLU	-1	-0.936	-0.956	129.369	-2.450	-2.450	0.000	0.000	0.000	0.000
232	A	3113	ALA	0	-0.033	-0.018	131.928	0.003	0.003	0.000	0.000	0.000	0.000
233	A	3114	GLY	0	0.030	0.020	135.387	0.000	0.000	0.000	0.000	0.000	0.000
234	A	3115	TYR	0	-0.002	-0.011	136.146	0.018	0.018	0.000	0.000	0.000	0.000
235	A	3116	ALA	0	0.024	0.007	139.015	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	3117	LEU	0	0.005	-0.001	142.092	0.011	0.011	0.000	0.000	0.000	0.000
237	A	3118	SER	0	0.035	0.007	145.754	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	3119	VAL	0	-0.048	-0.025	147.787	0.007	0.007	0.000	0.000	0.000	0.000
239	A	3120	ALA	0	0.010	0.025	146.042	0.008	0.008	0.000	0.000	0.000	0.000
240	A	3121	THR	0	0.008	-0.007	147.548	0.002	0.002	0.000	0.000	0.000	0.000
241	A	3122	ASN	0	0.027	-0.009	146.421	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	3123	ALA	0	0.001	0.002	144.111	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	3124	ASP	-1	-0.824	-0.910	142.575	-2.250	-2.250	0.000	0.000	0.000	0.000
244	A	3125	LYS	1	0.907	0.957	141.744	2.187	2.187	0.000	0.000	0.000	0.000
245	A	3126	ALA	0	-0.020	-0.002	139.972	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	3127	ALA	0	0.026	0.029	138.145	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	3128	ILE	0	0.039	0.017	136.658	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	3129	THR	0	-0.027	-0.010	135.584	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	3130	LYS	1	0.916	0.963	132.629	2.398	2.398	0.000	0.000	0.000	0.000
250	A	3131	THR	0	-0.094	-0.054	131.554	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	3132	THR	0	-0.039	-0.005	130.843	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	3133	SER	0	-0.005	-0.014	126.975	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	3134	SER	0	0.013	-0.001	124.300	0.006	0.006	0.000	0.000	0.000	0.000
254	A	3135	THR	0	0.011	-0.004	119.663	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	3136	GLY	0	0.000	0.015	120.614	0.022	0.022	0.000	0.000	0.000	0.000
256	A	3137	ALA	0	0.005	0.002	121.628	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	3138	VAL	0	0.039	0.018	120.405	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	3139	ALA	0	-0.021	0.001	120.942	0.026	0.026	0.000	0.000	0.000	0.000
259	A	3140	VAL	0	0.022	-0.009	120.973	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	3141	GLY	0	-0.007	-0.007	122.834	0.001	0.001	0.000	0.000	0.000	0.000
261	A	3142	ASP	-1	-0.827	-0.926	123.050	-2.609	-2.609	0.000	0.000	0.000	0.000
262	A	3143	ALA	0	0.031	0.014	125.129	0.005	0.005	0.000	0.000	0.000	0.000
263	A	3144	SER	0	-0.040	-0.005	125.977	0.022	0.022	0.000	0.000	0.000	0.000
264	A	3145	SER	0	-0.072	-0.046	124.110	0.013	0.013	0.000	0.000	0.000	0.000
265	A	3146	GLY	0	-0.041	-0.012	126.440	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	3147	ILE	0	-0.024	0.008	121.914	0.000	0.000	0.000	0.000	0.000	0.000
267	A	3148	TYR	0	0.018	-0.002	126.058	0.004	0.004	0.000	0.000	0.000	0.000
268	A	3149	ARG	1	0.822	0.913	119.858	2.662	2.662	0.000	0.000	0.000	0.000
269	A	3150	GLN	0	0.006	0.004	126.319	0.000	0.000	0.000	0.000	0.000	0.000
270	A	3151	ILE	0	0.030	0.016	124.993	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	3152	THR	0	-0.035	-0.022	125.594	0.017	0.017	0.000	0.000	0.000	0.000
272	A	3153	GLY	0	0.023	0.003	125.729	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	3154	VAL	0	-0.004	0.011	126.687	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	3155	ALA	0	-0.010	0.004	128.460	0.022	0.022	0.000	0.000	0.000	0.000
275	A	3156	ALA	0	-0.015	-0.021	130.266	0.002	0.002	0.000	0.000	0.000	0.000
276	A	3157	GLY	0	0.040	0.029	132.134	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	3158	SER	0	-0.105	-0.059	132.398	0.022	0.022	0.000	0.000	0.000	0.000
278	A	3159	VAL	0	-0.036	-0.031	130.988	0.021	0.021	0.000	0.000	0.000	0.000
279	A	3160	ASP	-1	-0.884	-0.953	133.675	-2.365	-2.365	0.000	0.000	0.000	0.000
280	A	3161	SER	0	-0.060	-0.024	129.314	0.004	0.004	0.000	0.000	0.000	0.000
281	A	3162	ASP	-1	-0.826	-0.879	129.593	-2.510	-2.510	0.000	0.000	0.000	0.000
282	A	3163	ALA	0	-0.031	-0.028	129.480	0.017	0.017	0.000	0.000	0.000	0.000
283	A	3164	VAL	0	0.043	0.029	131.300	0.006	0.006	0.000	0.000	0.000	0.000
284	A	3165	ASN	0	-0.031	-0.024	132.758	0.009	0.009	0.000	0.000	0.000	0.000
285	A	3166	VAL	0	0.039	-0.008	134.574	0.017	0.017	0.000	0.000	0.000	0.000
286	A	3167	ALA	0	-0.017	-0.003	136.734	0.019	0.019	0.000	0.000	0.000	0.000
287	A	3168	GLN	0	0.033	0.021	135.690	0.006	0.006	0.000	0.000	0.000	0.000
288	A	3169	MET	0	0.019	0.011	139.273	0.010	0.010	0.000	0.000	0.000	0.000
289	A	3170	LYS	1	1.014	0.990	139.611	2.323	2.323	0.000	0.000	0.000	0.000
290	A	3171	GLN	0	-0.006	0.014	141.940	0.021	0.021	0.000	0.000	0.000	0.000
291	A	3172	ILE	0	-0.058	-0.022	143.764	0.019	0.019	0.000	0.000	0.000	0.000
292	A	3173	GLU	-1	-0.909	-0.968	145.222	-2.215	-2.215	0.000	0.000	0.000	0.000
293	A	3174	ASP	-1	-0.847	-0.916	147.035	-2.191	-2.191	0.000	0.000	0.000	0.000
294	A	3175	LYS	1	0.800	0.886	148.865	2.151	2.151	0.000	0.000	0.000	0.000
295	A	3176	ILE	0	-0.025	-0.011	148.963	0.020	0.020	0.000	0.000	0.000	0.000
296	A	3177	GLU	-1	-0.880	-0.941	149.765	-2.142	-2.142	0.000	0.000	0.000	0.000
297	A	3178	GLU	-1	-0.890	-0.944	153.271	-2.074	-2.074	0.000	0.000	0.000	0.000
298	A	3179	ILE	0	-0.079	-0.043	153.782	0.022	0.022	0.000	0.000	0.000	0.000
299	A	3180	LEU	0	0.024	0.001	153.950	0.019	0.019	0.000	0.000	0.000	0.000
300	A	3181	SER	0	-0.006	0.010	157.439	0.019	0.019	0.000	0.000	0.000	0.000
301	A	3182	LYS	1	0.917	0.956	158.276	2.055	2.055	0.000	0.000	0.000	0.000
302	A	3183	ILE	0	-0.008	0.016	159.520	0.017	0.017	0.000	0.000	0.000	0.000
303	A	3184	TYR	0	0.050	0.033	161.607	0.021	0.021	0.000	0.000	0.000	0.000
304	A	3185	HIS	0	-0.018	-0.008	163.475	0.015	0.015	0.000	0.000	0.000	0.000
305	A	3186	ILE	0	0.030	0.009	163.531	0.016	0.016	0.000	0.000	0.000	0.000
306	A	3187	GLU	-1	-0.925	-0.974	163.911	-1.967	-1.967	0.000	0.000	0.000	0.000
307	A	3188	ASN	0	-0.030	0.002	167.643	0.027	0.027	0.000	0.000	0.000	0.000
308	A	3189	GLU	-1	-0.924	-0.981	168.977	-1.902	-1.902	0.000	0.000	0.000	0.000
309	A	3190	ILE	0	0.024	0.017	169.631	0.018	0.018	0.000	0.000	0.000	0.000
310	A	3191	ALA	0	-0.050	-0.020	171.864	0.015	0.015	0.000	0.000	0.000	0.000
311	A	3192	ARG	1	0.911	0.942	171.652	1.895	1.895	0.000	0.000	0.000	0.000
312	A	3193	ILE	0	0.032	0.025	174.764	0.016	0.016	0.000	0.000	0.000	0.000
313	A	3194	LYS	1	0.934	0.957	172.310	1.893	1.893	0.000	0.000	0.000	0.000
314	A	3195	LYS	1	0.865	0.922	175.804	1.856	1.856	0.000	0.000	0.000	0.000
315	A	3196	LEU	0	0.000	0.012	179.745	0.009	0.009	0.000	0.000	0.000	0.000
316	A	3197	ILE	0	-0.021	-0.003	179.110	0.010	0.010	0.000	0.000	0.000	0.000
317	A	3198	LYS	1	0.927	0.983	179.757	1.814	1.814	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2882:LYS)