FMO DATABASE

FMODB ID: 85NQY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2920796.989986
FMO2-HF: Nuclear repulsion	2807164.146195
FMO2-HF: Total energy	-113632.843792
FMO2-MP2: Total energy	-113968.909836

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.
-41.883	-37.211	6.851	-3.476	-8.049	-0.035

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 : 0.963 / 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	-0.860	-0.935	2.113	-44.611	-41.938	4.089	-2.291	-4.472	-0.022
4	A	2885	GLU	-1	-0.886	-0.945	2.047	-32.933	-31.611	2.755	-1.006	-3.072	-0.013
5	A	2886	ILE	0	-0.006	-0.013	3.747	6.086	6.763	0.007	-0.179	-0.505	0.000
6	A	2887	LEU	0	0.000	-0.003	5.721	4.138	4.138	0.000	0.000	0.000	0.000
7	A	2888	SER	0	0.023	0.018	6.515	4.094	4.094	0.000	0.000	0.000	0.000
8	A	2889	LYS	1	0.819	0.914	7.057	31.290	31.290	0.000	0.000	0.000	0.000
9	A	2890	ILE	0	-0.003	0.005	9.901	2.017	2.017	0.000	0.000	0.000	0.000
10	A	2891	TYR	0	0.052	0.031	9.172	2.166	2.166	0.000	0.000	0.000	0.000
11	A	2892	HIS	0	-0.083	-0.034	12.572	1.098	1.098	0.000	0.000	0.000	0.000
12	A	2893	ILE	0	0.046	0.023	13.051	1.385	1.385	0.000	0.000	0.000	0.000
13	A	2894	GLU	-1	-0.905	-0.957	15.080	-17.305	-17.305	0.000	0.000	0.000	0.000
14	A	2895	ASN	0	-0.026	-0.020	16.270	1.592	1.592	0.000	0.000	0.000	0.000
15	A	2896	GLU	-1	-0.907	-0.960	17.727	-14.415	-14.415	0.000	0.000	0.000	0.000
16	A	2897	ILE	0	-0.004	-0.013	19.223	0.983	0.983	0.000	0.000	0.000	0.000
17	A	2898	ALA	0	-0.027	-0.010	21.786	0.729	0.729	0.000	0.000	0.000	0.000
18	A	2899	ARG	1	0.952	0.968	22.496	12.955	12.955	0.000	0.000	0.000	0.000
19	A	2900	ILE	0	0.023	0.020	22.880	0.561	0.561	0.000	0.000	0.000	0.000
20	A	2901	LYS	1	0.958	0.979	24.713	12.289	12.289	0.000	0.000	0.000	0.000
21	A	2902	LYS	1	0.920	0.963	27.840	10.621	10.621	0.000	0.000	0.000	0.000
22	A	2903	LEU	0	0.026	0.008	28.206	0.316	0.316	0.000	0.000	0.000	0.000
23	A	2904	ILE	0	-0.027	-0.009	29.651	0.315	0.315	0.000	0.000	0.000	0.000
24	A	2905	ALA	0	-0.026	-0.023	32.312	0.295	0.295	0.000	0.000	0.000	0.000
25	A	2906	VAL	0	0.005	0.014	33.765	0.229	0.229	0.000	0.000	0.000	0.000
26	A	2907	ILE	0	-0.008	0.011	33.505	0.232	0.232	0.000	0.000	0.000	0.000
27	A	2908	THR	0	0.055	0.017	37.036	0.170	0.170	0.000	0.000	0.000	0.000
28	A	2909	SER	0	0.018	0.021	39.592	0.125	0.125	0.000	0.000	0.000	0.000
29	A	2910	ASN	0	-0.043	-0.037	37.028	0.220	0.220	0.000	0.000	0.000	0.000
30	A	2911	ILE	0	-0.066	-0.024	39.039	0.102	0.102	0.000	0.000	0.000	0.000
31	A	2912	THR	0	0.012	-0.003	42.412	0.115	0.115	0.000	0.000	0.000	0.000
32	A	2913	GLU	-1	-0.862	-0.896	44.598	-6.361	-6.361	0.000	0.000	0.000	0.000
33	A	2914	VAL	0	-0.006	-0.001	45.153	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	2915	VAL	0	-0.030	-0.011	47.482	0.070	0.070	0.000	0.000	0.000	0.000
35	A	2916	ASP	-1	-0.741	-0.861	49.832	-5.716	-5.716	0.000	0.000	0.000	0.000
36	A	2917	GLY	0	-0.017	-0.026	53.015	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	2918	ASN	0	-0.061	-0.033	55.254	0.073	0.073	0.000	0.000	0.000	0.000
38	A	2919	GLY	0	-0.027	0.000	52.062	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	2920	ASN	0	-0.080	-0.044	51.976	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	2921	LYS	1	0.834	0.902	45.895	6.589	6.589	0.000	0.000	0.000	0.000
41	A	2922	VAL	0	0.007	-0.005	50.460	0.103	0.103	0.000	0.000	0.000	0.000
42	A	2923	ASN	0	0.024	0.015	47.409	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	2924	ILE	0	0.006	-0.018	48.489	0.131	0.131	0.000	0.000	0.000	0.000
44	A	2925	ILE	0	0.002	-0.008	47.474	0.092	0.092	0.000	0.000	0.000	0.000
45	A	2926	ASP	-1	-0.843	-0.916	51.209	-5.876	-5.876	0.000	0.000	0.000	0.000
46	A	2927	GLN	0	-0.039	-0.011	53.843	0.177	0.177	0.000	0.000	0.000	0.000
47	A	2928	VAL	0	-0.045	-0.019	53.495	0.103	0.103	0.000	0.000	0.000	0.000
48	A	2929	VAL	0	-0.042	-0.037	53.568	0.113	0.113	0.000	0.000	0.000	0.000
49	A	2930	ASN	0	-0.036	-0.024	56.104	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	2931	THR	0	-0.018	-0.020	53.885	0.004	0.004	0.000	0.000	0.000	0.000
51	A	2932	LYS	1	0.833	0.920	56.555	5.034	5.034	0.000	0.000	0.000	0.000
52	A	2933	PRO	0	-0.013	0.007	59.840	0.061	0.061	0.000	0.000	0.000	0.000
53	A	2934	ASP	-1	-0.891	-0.968	62.998	-4.760	-4.760	0.000	0.000	0.000	0.000
54	A	2935	ASN	0	0.009	0.002	66.197	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	2936	LYS	1	0.830	0.914	69.292	4.341	4.341	0.000	0.000	0.000	0.000
56	A	2937	ASN	0	0.011	0.016	63.429	0.051	0.051	0.000	0.000	0.000	0.000
57	A	2938	GLN	0	0.002	-0.025	67.463	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	2939	ASP	-1	-0.905	-0.934	64.548	-4.779	-4.779	0.000	0.000	0.000	0.000
59	A	2940	SER	0	-0.066	-0.044	63.369	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	2941	LEU	0	-0.007	-0.015	59.219	0.065	0.065	0.000	0.000	0.000	0.000
61	A	2942	PHE	0	-0.065	-0.028	57.852	0.028	0.028	0.000	0.000	0.000	0.000
62	A	2943	LEU	0	-0.018	0.018	64.019	0.057	0.057	0.000	0.000	0.000	0.000
63	A	2944	THR	0	-0.054	-0.023	67.700	0.027	0.027	0.000	0.000	0.000	0.000
64	A	2945	TYR	0	0.068	0.008	70.610	0.039	0.039	0.000	0.000	0.000	0.000
65	A	2946	ASP	-1	-0.842	-0.904	74.308	-4.260	-4.260	0.000	0.000	0.000	0.000
66	A	2947	LYS	1	0.852	0.919	76.306	4.090	4.090	0.000	0.000	0.000	0.000
67	A	2948	GLN	0	-0.040	-0.031	78.896	0.050	0.050	0.000	0.000	0.000	0.000
68	A	2949	GLY	0	0.020	-0.002	80.047	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	2950	GLN	0	-0.075	-0.035	79.961	0.028	0.028	0.000	0.000	0.000	0.000
70	A	2951	GLU	-1	-0.773	-0.853	76.339	-4.180	-4.180	0.000	0.000	0.000	0.000
71	A	2952	THR	0	-0.016	-0.015	71.728	0.020	0.020	0.000	0.000	0.000	0.000
72	A	2953	THR	0	-0.054	-0.050	69.284	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	2954	ASP	-1	-0.746	-0.832	64.487	-4.946	-4.946	0.000	0.000	0.000	0.000
74	A	2955	ARG	1	0.859	0.930	64.702	4.527	4.527	0.000	0.000	0.000	0.000
75	A	2956	LEU	0	0.057	0.010	60.240	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	2957	THR	0	0.012	0.010	57.543	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	2958	ILE	0	0.094	0.051	58.101	0.098	0.098	0.000	0.000	0.000	0.000
78	A	2959	GLY	0	-0.001	-0.001	60.103	0.081	0.081	0.000	0.000	0.000	0.000
79	A	2960	GLN	0	-0.027	-0.013	61.814	0.147	0.147	0.000	0.000	0.000	0.000
80	A	2961	THR	0	0.012	0.003	63.767	0.066	0.066	0.000	0.000	0.000	0.000
81	A	2962	VAL	0	0.000	0.006	63.537	0.089	0.089	0.000	0.000	0.000	0.000
82	A	2963	GLN	0	0.052	0.014	65.268	0.142	0.142	0.000	0.000	0.000	0.000
83	A	2964	LYS	1	0.799	0.894	67.845	4.467	4.467	0.000	0.000	0.000	0.000
84	A	2965	MET	0	0.026	0.015	68.764	0.045	0.045	0.000	0.000	0.000	0.000
85	A	2966	ASN	0	-0.075	-0.028	69.599	0.094	0.094	0.000	0.000	0.000	0.000
86	A	2967	THR	0	-0.037	-0.018	71.652	0.054	0.054	0.000	0.000	0.000	0.000
87	A	2968	ASP	-1	-0.825	-0.892	73.617	-4.163	-4.163	0.000	0.000	0.000	0.000
88	A	2969	GLY	0	0.027	0.021	74.642	0.063	0.063	0.000	0.000	0.000	0.000
89	A	2970	ILE	0	0.008	0.007	72.491	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	2971	LYS	1	0.922	0.971	74.640	4.275	4.275	0.000	0.000	0.000	0.000
91	A	2972	PHE	0	-0.045	-0.042	76.551	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	2973	PHE	0	-0.032	0.002	78.288	0.059	0.059	0.000	0.000	0.000	0.000
93	A	2974	HIS	0	0.000	-0.001	76.422	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	2975	THR	0	0.008	0.003	79.892	0.078	0.078	0.000	0.000	0.000	0.000
95	A	2976	ASN	0	-0.036	-0.024	80.133	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	2977	ALA	0	0.016	0.013	80.133	0.049	0.049	0.000	0.000	0.000	0.000
97	A	2978	ASP	-1	-0.782	-0.862	81.490	-3.747	-3.747	0.000	0.000	0.000	0.000
98	A	2979	THR	0	-0.022	-0.029	79.072	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	2980	SER	0	-0.091	-0.054	81.131	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	2981	LYS	1	0.856	0.923	81.419	3.714	3.714	0.000	0.000	0.000	0.000
101	A	2982	GLY	0	0.082	0.043	82.023	0.038	0.038	0.000	0.000	0.000	0.000
102	A	2983	ASP	-1	-0.861	-0.925	83.787	-3.538	-3.538	0.000	0.000	0.000	0.000
103	A	2984	LEU	0	-0.059	-0.028	83.061	0.010	0.010	0.000	0.000	0.000	0.000
104	A	2985	GLY	0	0.032	0.011	80.069	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	2986	THR	0	-0.039	-0.020	75.497	0.043	0.043	0.000	0.000	0.000	0.000
106	A	2987	THR	0	0.003	0.014	75.495	0.016	0.016	0.000	0.000	0.000	0.000
107	A	2988	ASN	0	-0.030	-0.019	78.566	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	2989	ASP	-1	-0.830	-0.911	77.087	-4.016	-4.016	0.000	0.000	0.000	0.000
109	A	2990	SER	0	-0.099	-0.026	80.144	0.058	0.058	0.000	0.000	0.000	0.000
110	A	2991	SER	0	-0.010	-0.028	80.707	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	2992	ALA	0	0.003	-0.001	81.284	0.056	0.056	0.000	0.000	0.000	0.000
112	A	2993	GLY	0	0.005	0.004	82.145	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	2994	GLY	0	-0.003	0.012	84.159	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2995	LEU	0	0.037	0.016	82.203	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	2996	ASN	0	-0.036	-0.032	83.155	0.007	0.007	0.000	0.000	0.000	0.000
116	A	2997	SER	0	-0.022	-0.001	84.195	0.035	0.035	0.000	0.000	0.000	0.000
117	A	2998	THR	0	-0.022	-0.020	83.337	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	2999	ALA	0	0.000	0.008	83.295	0.052	0.052	0.000	0.000	0.000	0.000
119	A	3000	ILE	0	0.003	0.001	82.630	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	3001	GLY	0	0.063	0.019	83.080	0.054	0.054	0.000	0.000	0.000	0.000
121	A	3002	VAL	0	0.007	0.000	82.893	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	3003	ASN	0	0.050	0.009	83.732	0.024	0.024	0.000	0.000	0.000	0.000
123	A	3004	ALA	0	-0.065	0.015	85.118	0.045	0.045	0.000	0.000	0.000	0.000
124	A	3005	ILE	0	-0.002	-0.029	85.311	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	3006	VAL	0	0.003	0.010	86.186	0.050	0.050	0.000	0.000	0.000	0.000
126	A	3007	ALA	0	0.016	0.015	86.327	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	3008	ASN	0	-0.024	-0.031	83.535	0.008	0.008	0.000	0.000	0.000	0.000
128	A	3009	GLY	0	0.051	0.031	86.864	0.038	0.038	0.000	0.000	0.000	0.000
129	A	3010	ALA	0	-0.011	0.022	88.934	0.042	0.042	0.000	0.000	0.000	0.000
130	A	3011	ASP	-1	-0.819	-0.929	87.650	-3.618	-3.618	0.000	0.000	0.000	0.000
131	A	3012	SER	0	-0.078	-0.050	87.756	0.042	0.042	0.000	0.000	0.000	0.000
132	A	3013	SER	0	-0.005	0.016	88.881	0.035	0.035	0.000	0.000	0.000	0.000
133	A	3014	VAL	0	-0.019	-0.017	88.249	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	3015	ALA	0	0.016	0.022	87.900	0.050	0.050	0.000	0.000	0.000	0.000
135	A	3016	LEU	0	0.014	0.009	86.947	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	3017	GLY	0	0.063	0.025	87.998	0.049	0.049	0.000	0.000	0.000	0.000
137	A	3018	HIS	0	-0.050	-0.019	87.521	0.008	0.008	0.000	0.000	0.000	0.000
138	A	3019	ASN	0	0.020	0.002	88.495	0.019	0.019	0.000	0.000	0.000	0.000
139	A	3020	THR	0	-0.031	0.008	89.530	0.029	0.029	0.000	0.000	0.000	0.000
140	A	3021	LYS	1	0.861	0.916	89.691	3.452	3.452	0.000	0.000	0.000	0.000
141	A	3022	VAL	0	-0.004	0.002	90.908	0.041	0.041	0.000	0.000	0.000	0.000
142	A	3023	ASN	0	-0.010	-0.024	91.161	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	3024	GLY	0	0.013	0.040	93.345	0.002	0.002	0.000	0.000	0.000	0.000
144	A	3025	LYS	1	0.839	0.888	90.611	3.430	3.430	0.000	0.000	0.000	0.000
145	A	3026	GLN	0	-0.046	-0.017	92.620	0.071	0.071	0.000	0.000	0.000	0.000
146	A	3027	SER	0	0.054	0.042	93.265	0.039	0.039	0.000	0.000	0.000	0.000
147	A	3028	ILE	0	-0.005	-0.008	92.923	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	3029	ALA	0	-0.005	0.003	92.879	0.044	0.044	0.000	0.000	0.000	0.000
149	A	3030	ILE	0	-0.011	-0.017	92.077	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	3031	GLY	0	0.034	0.016	92.620	0.048	0.048	0.000	0.000	0.000	0.000
151	A	3032	SER	0	-0.053	-0.018	92.545	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	3033	GLY	0	0.068	0.006	93.039	0.042	0.042	0.000	0.000	0.000	0.000
153	A	3034	ALA	0	-0.074	-0.001	94.610	0.029	0.029	0.000	0.000	0.000	0.000
154	A	3035	GLU	-1	-0.784	-0.900	94.519	-3.302	-3.302	0.000	0.000	0.000	0.000
155	A	3036	ALA	0	-0.001	0.011	95.397	0.041	0.041	0.000	0.000	0.000	0.000
156	A	3037	LEU	0	-0.042	-0.047	95.571	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	3038	GLY	0	0.086	0.074	97.569	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	3039	ASN	0	-0.068	-0.043	96.931	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	3040	GLN	0	-0.022	-0.011	97.364	0.067	0.067	0.000	0.000	0.000	0.000
160	A	3041	SER	0	-0.009	-0.006	98.013	0.026	0.026	0.000	0.000	0.000	0.000
161	A	3042	ILE	0	-0.007	-0.026	97.667	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	3043	SER	0	-0.027	-0.011	97.437	0.043	0.043	0.000	0.000	0.000	0.000
163	A	3044	ILE	0	0.013	0.003	96.697	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	3045	GLY	0	0.026	0.002	97.455	0.043	0.043	0.000	0.000	0.000	0.000
165	A	3046	THR	0	-0.062	-0.036	97.613	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	3047	GLY	0	0.034	0.014	97.763	0.036	0.036	0.000	0.000	0.000	0.000
167	A	3048	ASN	0	-0.045	-0.011	99.286	0.055	0.055	0.000	0.000	0.000	0.000
168	A	3049	LYS	1	0.825	0.889	98.697	3.165	3.165	0.000	0.000	0.000	0.000
169	A	3050	VAL	0	-0.020	-0.001	100.286	0.036	0.036	0.000	0.000	0.000	0.000
170	A	3051	THR	0	-0.044	-0.042	100.433	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	3052	GLY	0	0.050	0.050	102.267	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	3053	ASP	-1	-0.831	-0.927	101.342	-3.163	-3.163	0.000	0.000	0.000	0.000
173	A	3054	HIS	0	-0.028	-0.029	101.779	0.039	0.039	0.000	0.000	0.000	0.000
174	A	3055	SER	0	-0.004	0.005	102.860	0.039	0.039	0.000	0.000	0.000	0.000
175	A	3056	GLY	0	0.033	-0.005	102.377	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	3057	ALA	0	-0.042	-0.016	102.385	0.042	0.042	0.000	0.000	0.000	0.000
177	A	3058	ILE	0	-0.033	-0.009	101.037	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	3059	GLY	0	0.046	0.018	102.358	0.042	0.042	0.000	0.000	0.000	0.000
179	A	3060	ASP	-1	-0.916	-0.932	102.027	-3.103	-3.103	0.000	0.000	0.000	0.000
180	A	3061	GLY	0	0.065	0.025	102.634	0.034	0.034	0.000	0.000	0.000	0.000
181	A	3062	THR	0	-0.042	-0.012	104.318	0.043	0.043	0.000	0.000	0.000	0.000
182	A	3063	ILE	0	-0.058	-0.031	104.200	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	3064	VAL	0	0.000	-0.006	104.935	0.033	0.033	0.000	0.000	0.000	0.000
184	A	3065	ASN	0	-0.011	-0.023	105.081	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	3066	GLY	0	0.018	0.036	107.113	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	3067	ALA	0	0.031	0.023	106.764	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	3068	ASN	0	-0.056	-0.037	106.700	0.000	0.000	0.000	0.000	0.000	0.000
188	A	3069	SER	0	-0.028	-0.020	107.602	0.035	0.035	0.000	0.000	0.000	0.000
189	A	3070	TYR	0	-0.050	-0.035	103.537	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	3071	SER	0	0.015	0.019	107.061	0.047	0.047	0.000	0.000	0.000	0.000
191	A	3072	VAL	0	-0.044	-0.021	106.464	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	3073	GLY	0	0.012	-0.006	107.062	0.038	0.038	0.000	0.000	0.000	0.000
193	A	3074	ASN	0	-0.046	-0.031	105.878	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	3075	ASN	0	-0.015	-0.006	107.392	0.014	0.014	0.000	0.000	0.000	0.000
195	A	3076	ASN	0	-0.011	-0.012	108.776	0.053	0.053	0.000	0.000	0.000	0.000
196	A	3077	GLN	0	0.004	-0.023	108.963	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	3078	VAL	0	0.026	0.016	109.582	0.029	0.029	0.000	0.000	0.000	0.000
198	A	3079	LEU	0	-0.009	-0.011	109.908	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	3080	THR	0	-0.023	0.001	111.927	0.001	0.001	0.000	0.000	0.000	0.000
200	A	3081	ASP	-1	-0.782	-0.881	110.928	-2.893	-2.893	0.000	0.000	0.000	0.000
201	A	3082	ASP	-1	-0.858	-0.924	111.476	-2.831	-2.831	0.000	0.000	0.000	0.000
202	A	3083	THR	0	-0.084	-0.024	112.216	0.038	0.038	0.000	0.000	0.000	0.000
203	A	3084	PHE	0	0.011	0.004	109.593	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	3085	VAL	0	0.005	0.004	111.610	0.034	0.034	0.000	0.000	0.000	0.000
205	A	3086	LEU	0	0.017	0.026	110.915	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	3087	GLY	0	-0.003	-0.016	112.010	0.037	0.037	0.000	0.000	0.000	0.000
207	A	3088	ASN	0	0.008	0.035	110.762	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	3089	ASN	0	-0.002	-0.022	112.107	0.017	0.017	0.000	0.000	0.000	0.000
209	A	3090	VAL	0	-0.014	0.009	113.426	0.028	0.028	0.000	0.000	0.000	0.000
210	A	3091	THR	0	0.003	-0.008	113.211	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	3092	LYS	1	0.894	0.958	115.258	2.643	2.643	0.000	0.000	0.000	0.000
212	A	3093	THR	0	0.000	-0.015	114.727	0.001	0.001	0.000	0.000	0.000	0.000
213	A	3094	ILE	0	-0.028	-0.003	117.817	0.009	0.009	0.000	0.000	0.000	0.000
214	A	3095	ALA	0	0.052	0.035	116.329	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	3096	GLY	0	0.015	0.004	116.162	0.029	0.029	0.000	0.000	0.000	0.000
216	A	3097	SER	0	-0.064	-0.027	117.641	0.008	0.008	0.000	0.000	0.000	0.000
217	A	3098	VAL	0	0.002	-0.007	115.883	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	3099	VAL	0	-0.013	0.000	116.333	0.032	0.032	0.000	0.000	0.000	0.000
219	A	3100	LEU	0	0.011	0.010	116.054	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	3101	GLY	0	0.028	0.010	116.453	0.030	0.030	0.000	0.000	0.000	0.000
221	A	3102	ASN	0	-0.045	-0.029	115.714	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	3103	GLY	0	0.054	0.033	116.901	0.027	0.027	0.000	0.000	0.000	0.000
223	A	3104	SER	0	-0.074	-0.040	118.812	0.029	0.029	0.000	0.000	0.000	0.000
224	A	3105	ALA	0	-0.017	-0.015	119.015	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	3106	ALA	0	0.004	0.005	119.805	0.022	0.022	0.000	0.000	0.000	0.000
226	A	3107	THR	0	-0.029	-0.029	121.176	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	3108	THR	0	0.031	0.027	123.837	0.003	0.003	0.000	0.000	0.000	0.000
228	A	3109	GLY	0	0.033	0.004	124.166	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	3110	ALA	0	-0.030	0.002	124.959	0.018	0.018	0.000	0.000	0.000	0.000
230	A	3111	GLY	0	-0.031	-0.016	126.737	0.005	0.005	0.000	0.000	0.000	0.000
231	A	3112	GLU	-1	-0.902	-0.943	129.300	-2.453	-2.453	0.000	0.000	0.000	0.000
232	A	3113	ALA	0	-0.039	-0.023	132.025	0.002	0.002	0.000	0.000	0.000	0.000
233	A	3114	GLY	0	0.032	0.021	135.510	0.000	0.000	0.000	0.000	0.000	0.000
234	A	3115	TYR	0	-0.003	-0.014	136.268	0.019	0.019	0.000	0.000	0.000	0.000
235	A	3116	ALA	0	0.021	0.007	139.139	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	3117	LEU	0	-0.007	-0.005	142.215	0.011	0.011	0.000	0.000	0.000	0.000
237	A	3118	SER	0	0.034	0.010	145.877	0.000	0.000	0.000	0.000	0.000	0.000
238	A	3119	VAL	0	-0.048	-0.028	147.909	0.007	0.007	0.000	0.000	0.000	0.000
239	A	3120	ALA	0	0.020	0.032	146.141	0.007	0.007	0.000	0.000	0.000	0.000
240	A	3121	THR	0	-0.013	-0.040	147.522	0.005	0.005	0.000	0.000	0.000	0.000
241	A	3122	ASN	0	0.020	-0.014	146.507	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	3123	ALA	0	0.028	0.016	144.229	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	3124	ASP	-1	-0.802	-0.871	142.690	-2.236	-2.236	0.000	0.000	0.000	0.000
244	A	3125	LYS	1	0.887	0.936	141.862	2.179	2.179	0.000	0.000	0.000	0.000
245	A	3126	ALA	0	-0.020	0.004	140.091	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	3127	ALA	0	0.020	0.024	138.268	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	3128	ILE	0	0.046	0.020	136.774	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	3129	THR	0	-0.018	-0.012	135.702	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	3130	LYS	1	0.923	0.974	132.990	2.388	2.388	0.000	0.000	0.000	0.000
250	A	3131	THR	0	-0.085	-0.042	131.670	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	3132	THR	0	-0.055	-0.028	131.057	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	3133	SER	0	-0.003	-0.010	127.089	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	3134	SER	0	0.018	0.001	124.524	0.007	0.007	0.000	0.000	0.000	0.000
254	A	3135	THR	0	0.006	-0.011	119.854	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	3136	GLY	0	0.000	0.018	120.716	0.022	0.022	0.000	0.000	0.000	0.000
256	A	3137	ALA	0	0.006	0.002	121.738	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	3138	VAL	0	0.043	0.020	120.546	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	3139	ALA	0	-0.028	-0.002	121.022	0.025	0.025	0.000	0.000	0.000	0.000
259	A	3140	VAL	0	0.030	-0.002	121.054	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	3141	GLY	0	-0.002	-0.004	122.912	0.001	0.001	0.000	0.000	0.000	0.000
261	A	3142	ASP	-1	-0.778	-0.877	123.056	-2.599	-2.599	0.000	0.000	0.000	0.000
262	A	3143	ALA	0	0.037	0.016	125.147	0.005	0.005	0.000	0.000	0.000	0.000
263	A	3144	SER	0	-0.054	-0.044	126.093	0.020	0.020	0.000	0.000	0.000	0.000
264	A	3145	SER	0	-0.070	-0.037	124.155	0.010	0.010	0.000	0.000	0.000	0.000
265	A	3146	GLY	0	-0.032	-0.009	126.471	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	3147	ILE	0	-0.031	0.001	121.932	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	3148	TYR	0	0.019	0.004	126.085	0.005	0.005	0.000	0.000	0.000	0.000
268	A	3149	ARG	1	0.831	0.910	120.169	2.653	2.653	0.000	0.000	0.000	0.000
269	A	3150	GLN	0	0.004	0.001	126.386	0.002	0.002	0.000	0.000	0.000	0.000
270	A	3151	ILE	0	0.032	0.017	125.095	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	3152	THR	0	-0.025	-0.018	125.829	0.017	0.017	0.000	0.000	0.000	0.000
272	A	3153	GLY	0	0.018	0.002	125.856	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	3154	VAL	0	-0.012	0.007	126.811	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	3155	ALA	0	-0.003	0.010	128.582	0.022	0.022	0.000	0.000	0.000	0.000
275	A	3156	ALA	0	-0.016	-0.018	130.388	0.002	0.002	0.000	0.000	0.000	0.000
276	A	3157	GLY	0	0.044	0.028	132.254	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	3158	SER	0	-0.119	-0.067	132.730	0.023	0.023	0.000	0.000	0.000	0.000
278	A	3159	VAL	0	-0.028	-0.031	131.045	0.021	0.021	0.000	0.000	0.000	0.000
279	A	3160	ASP	-1	-0.910	-0.961	133.793	-2.373	-2.373	0.000	0.000	0.000	0.000
280	A	3161	SER	0	-0.040	-0.018	129.531	0.005	0.005	0.000	0.000	0.000	0.000
281	A	3162	ASP	-1	-0.828	-0.875	129.712	-2.505	-2.505	0.000	0.000	0.000	0.000
282	A	3163	ALA	0	-0.036	-0.027	129.530	0.017	0.017	0.000	0.000	0.000	0.000
283	A	3164	VAL	0	0.032	0.021	131.423	0.006	0.006	0.000	0.000	0.000	0.000
284	A	3165	ASN	0	-0.036	-0.030	132.805	0.009	0.009	0.000	0.000	0.000	0.000
285	A	3166	VAL	0	0.054	0.002	134.700	0.016	0.016	0.000	0.000	0.000	0.000
286	A	3167	ALA	0	0.019	0.015	136.867	0.020	0.020	0.000	0.000	0.000	0.000
287	A	3168	GLN	0	0.026	0.017	135.825	0.006	0.006	0.000	0.000	0.000	0.000
288	A	3169	MET	0	0.037	0.014	139.400	0.011	0.011	0.000	0.000	0.000	0.000
289	A	3170	LYS	1	0.829	0.898	141.125	2.255	2.255	0.000	0.000	0.000	0.000
290	A	3171	GLN	0	-0.005	0.008	141.614	0.023	0.023	0.000	0.000	0.000	0.000
291	A	3172	ILE	0	-0.045	-0.018	143.754	0.020	0.020	0.000	0.000	0.000	0.000
292	A	3173	GLU	-1	-0.853	-0.932	144.625	-2.219	-2.219	0.000	0.000	0.000	0.000
293	A	3174	ASP	-1	-0.809	-0.899	146.885	-2.196	-2.196	0.000	0.000	0.000	0.000
294	A	3175	LYS	1	0.831	0.901	148.992	2.143	2.143	0.000	0.000	0.000	0.000
295	A	3176	ILE	0	-0.005	0.002	149.236	0.019	0.019	0.000	0.000	0.000	0.000
296	A	3177	GLU	-1	-0.899	-0.945	150.997	-2.130	-2.130	0.000	0.000	0.000	0.000
297	A	3178	GLU	-1	-0.797	-0.878	153.396	-2.061	-2.061	0.000	0.000	0.000	0.000
298	A	3179	ILE	0	-0.054	-0.037	154.082	0.020	0.020	0.000	0.000	0.000	0.000
299	A	3180	LEU	0	0.020	0.002	154.014	0.019	0.019	0.000	0.000	0.000	0.000
300	A	3181	SER	0	-0.032	-0.009	157.263	0.017	0.017	0.000	0.000	0.000	0.000
301	A	3182	LYS	1	0.826	0.903	157.936	2.065	2.065	0.000	0.000	0.000	0.000
302	A	3183	ILE	0	-0.010	0.011	159.637	0.017	0.017	0.000	0.000	0.000	0.000
303	A	3184	TYR	0	0.054	0.039	161.735	0.019	0.019	0.000	0.000	0.000	0.000
304	A	3185	HIS	0	-0.050	-0.024	163.603	0.012	0.012	0.000	0.000	0.000	0.000
305	A	3186	ILE	0	0.007	-0.012	163.584	0.017	0.017	0.000	0.000	0.000	0.000
306	A	3187	GLU	-1	-0.915	-0.964	164.045	-1.964	-1.964	0.000	0.000	0.000	0.000
307	A	3188	ASN	0	-0.021	-0.002	167.771	0.027	0.027	0.000	0.000	0.000	0.000
308	A	3189	GLU	-1	-0.888	-0.957	169.593	-1.897	-1.897	0.000	0.000	0.000	0.000
309	A	3190	ILE	0	0.025	0.012	169.768	0.018	0.018	0.000	0.000	0.000	0.000
310	A	3191	ALA	0	-0.055	-0.018	171.994	0.015	0.015	0.000	0.000	0.000	0.000
311	A	3192	ARG	1	0.900	0.939	171.603	1.895	1.895	0.000	0.000	0.000	0.000
312	A	3193	ILE	0	0.037	0.024	175.023	0.015	0.015	0.000	0.000	0.000	0.000
313	A	3194	LYS	1	0.938	0.966	172.263	1.892	1.892	0.000	0.000	0.000	0.000
314	A	3195	LYS	1	0.877	0.928	176.132	1.853	1.853	0.000	0.000	0.000	0.000
315	A	3196	LEU	0	-0.011	0.007	179.871	0.010	0.010	0.000	0.000	0.000	0.000
316	A	3197	ILE	0	-0.016	-0.001	179.152	0.010	0.010	0.000	0.000	0.000	0.000
317	A	3198	LYS	1	0.933	0.985	180.327	1.807	1.807	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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