FMO DATABASE

FMODB ID: N92LQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2919405.190671
FMO2-HF: Nuclear repulsion	2805771.332516
FMO2-HF: Total energy	-113633.858154
FMO2-MP2: Total energy	-113969.915705

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.
-41.109	-34.819	2.313	-2.906	-5.697	-0.021

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 : 0.988 / q_NPA : 0.986

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	-0.810	-0.903	2.345	-43.025	-39.575	1.311	-1.759	-3.002	-0.013
4	A	2885	GLU	-1	-0.886	-0.926	2.272	-34.086	-31.738	1.000	-1.034	-2.314	-0.008
5	A	2886	ILE	0	-0.022	-0.017	3.949	5.961	6.453	0.002	-0.113	-0.381	0.000
6	A	2887	LEU	0	-0.004	0.003	6.040	3.761	3.761	0.000	0.000	0.000	0.000
7	A	2888	SER	0	0.029	-0.008	6.645	4.098	4.098	0.000	0.000	0.000	0.000
8	A	2889	LYS	1	0.807	0.905	7.141	31.318	31.318	0.000	0.000	0.000	0.000
9	A	2890	ILE	0	-0.015	0.001	10.007	2.223	2.223	0.000	0.000	0.000	0.000
10	A	2891	TYR	0	0.052	0.029	8.712	2.456	2.456	0.000	0.000	0.000	0.000
11	A	2892	HIS	0	-0.079	-0.020	12.532	0.951	0.951	0.000	0.000	0.000	0.000
12	A	2893	ILE	0	0.043	0.013	13.283	1.427	1.427	0.000	0.000	0.000	0.000
13	A	2894	GLU	-1	-0.905	-0.962	14.934	-17.509	-17.509	0.000	0.000	0.000	0.000
14	A	2895	ASN	0	-0.045	-0.037	16.326	1.803	1.803	0.000	0.000	0.000	0.000
15	A	2896	GLU	-1	-0.918	-0.955	18.251	-14.324	-14.324	0.000	0.000	0.000	0.000
16	A	2897	ILE	0	0.012	0.002	19.350	0.945	0.945	0.000	0.000	0.000	0.000
17	A	2898	ALA	0	-0.033	-0.013	21.709	0.737	0.737	0.000	0.000	0.000	0.000
18	A	2899	ARG	1	0.950	0.966	22.095	13.340	13.340	0.000	0.000	0.000	0.000
19	A	2900	ILE	0	0.022	0.014	23.135	0.560	0.560	0.000	0.000	0.000	0.000
20	A	2901	LYS	1	0.940	0.971	24.436	12.394	12.394	0.000	0.000	0.000	0.000
21	A	2902	LYS	1	0.929	0.965	27.811	10.688	10.688	0.000	0.000	0.000	0.000
22	A	2903	LEU	0	0.024	0.009	28.201	0.303	0.303	0.000	0.000	0.000	0.000
23	A	2904	ILE	0	0.001	-0.006	30.114	0.332	0.332	0.000	0.000	0.000	0.000
24	A	2905	ALA	0	-0.050	-0.023	32.286	0.291	0.291	0.000	0.000	0.000	0.000
25	A	2906	VAL	0	-0.002	0.009	33.799	0.215	0.215	0.000	0.000	0.000	0.000
26	A	2907	ILE	0	-0.013	0.007	33.576	0.186	0.186	0.000	0.000	0.000	0.000
27	A	2908	THR	0	0.034	0.008	37.085	0.174	0.174	0.000	0.000	0.000	0.000
28	A	2909	SER	0	0.039	0.025	39.613	0.149	0.149	0.000	0.000	0.000	0.000
29	A	2910	ASN	0	-0.012	-0.014	37.314	0.260	0.260	0.000	0.000	0.000	0.000
30	A	2911	ILE	0	-0.032	0.001	39.177	0.064	0.064	0.000	0.000	0.000	0.000
31	A	2912	THR	0	-0.064	-0.036	42.585	0.185	0.185	0.000	0.000	0.000	0.000
32	A	2913	GLU	-1	-0.831	-0.882	44.554	-6.365	-6.365	0.000	0.000	0.000	0.000
33	A	2914	VAL	0	-0.010	-0.004	45.083	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	2915	VAL	0	-0.018	-0.022	47.554	0.040	0.040	0.000	0.000	0.000	0.000
35	A	2916	ASP	-1	-0.755	-0.859	50.048	-5.708	-5.708	0.000	0.000	0.000	0.000
36	A	2917	GLY	0	-0.025	-0.023	53.315	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	2918	ASN	0	-0.063	-0.029	55.700	0.056	0.056	0.000	0.000	0.000	0.000
38	A	2919	GLY	0	-0.016	0.003	52.125	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	2920	ASN	0	-0.091	-0.054	51.991	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	2921	LYS	1	0.841	0.894	46.125	6.577	6.577	0.000	0.000	0.000	0.000
41	A	2922	VAL	0	0.007	0.006	50.316	0.117	0.117	0.000	0.000	0.000	0.000
42	A	2923	ASN	0	0.021	0.007	46.922	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	2924	ILE	0	0.014	-0.014	48.460	0.137	0.137	0.000	0.000	0.000	0.000
44	A	2925	ILE	0	-0.007	-0.005	47.997	0.106	0.106	0.000	0.000	0.000	0.000
45	A	2926	ASP	-1	-0.810	-0.886	51.532	-5.852	-5.852	0.000	0.000	0.000	0.000
46	A	2927	GLN	0	-0.052	-0.015	54.060	0.167	0.167	0.000	0.000	0.000	0.000
47	A	2928	VAL	0	-0.048	-0.027	53.725	0.102	0.102	0.000	0.000	0.000	0.000
48	A	2929	VAL	0	-0.042	-0.040	53.863	0.111	0.111	0.000	0.000	0.000	0.000
49	A	2930	ASN	0	-0.031	-0.018	56.360	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	2931	THR	0	-0.020	-0.038	54.292	0.009	0.009	0.000	0.000	0.000	0.000
51	A	2932	LYS	1	0.793	0.887	56.679	5.035	5.035	0.000	0.000	0.000	0.000
52	A	2933	PRO	0	-0.020	-0.001	60.035	0.074	0.074	0.000	0.000	0.000	0.000
53	A	2934	ASP	-1	-0.849	-0.926	63.193	-4.749	-4.749	0.000	0.000	0.000	0.000
54	A	2935	ASN	0	0.012	-0.002	66.335	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	2936	LYS	1	0.795	0.895	69.278	4.377	4.377	0.000	0.000	0.000	0.000
56	A	2937	ASN	0	0.017	0.019	63.010	0.030	0.030	0.000	0.000	0.000	0.000
57	A	2938	GLN	0	-0.016	-0.040	67.094	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	2939	ASP	-1	-0.900	-0.935	64.545	-4.779	-4.779	0.000	0.000	0.000	0.000
59	A	2940	SER	0	-0.088	-0.060	63.260	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	2941	LEU	0	0.015	-0.001	58.978	0.065	0.065	0.000	0.000	0.000	0.000
61	A	2942	PHE	0	-0.031	-0.011	57.769	0.018	0.018	0.000	0.000	0.000	0.000
62	A	2943	LEU	0	-0.018	0.012	63.980	0.062	0.062	0.000	0.000	0.000	0.000
63	A	2944	THR	0	-0.045	-0.017	67.582	0.025	0.025	0.000	0.000	0.000	0.000
64	A	2945	TYR	0	0.074	0.016	70.775	0.035	0.035	0.000	0.000	0.000	0.000
65	A	2946	ASP	-1	-0.801	-0.870	74.366	-4.306	-4.306	0.000	0.000	0.000	0.000
66	A	2947	LYS	1	0.854	0.922	76.439	4.104	4.104	0.000	0.000	0.000	0.000
67	A	2948	GLN	0	-0.019	-0.016	79.318	0.051	0.051	0.000	0.000	0.000	0.000
68	A	2949	GLY	0	0.008	0.002	80.688	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	2950	GLN	0	-0.064	-0.033	80.271	0.033	0.033	0.000	0.000	0.000	0.000
70	A	2951	GLU	-1	-0.748	-0.844	76.262	-4.234	-4.234	0.000	0.000	0.000	0.000
71	A	2952	THR	0	-0.053	-0.019	71.908	0.010	0.010	0.000	0.000	0.000	0.000
72	A	2953	THR	0	-0.034	-0.055	69.684	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	2954	ASP	-1	-0.742	-0.822	64.528	-4.961	-4.961	0.000	0.000	0.000	0.000
74	A	2955	ARG	1	0.818	0.903	65.112	4.537	4.537	0.000	0.000	0.000	0.000
75	A	2956	LEU	0	0.042	0.010	60.580	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	2957	THR	0	0.023	0.006	57.800	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	2958	ILE	0	0.068	0.046	58.602	0.098	0.098	0.000	0.000	0.000	0.000
78	A	2959	GLY	0	0.006	0.005	60.531	0.078	0.078	0.000	0.000	0.000	0.000
79	A	2960	GLN	0	-0.022	-0.012	62.172	0.150	0.150	0.000	0.000	0.000	0.000
80	A	2961	THR	0	-0.014	-0.011	64.202	0.062	0.062	0.000	0.000	0.000	0.000
81	A	2962	VAL	0	0.019	0.011	64.052	0.088	0.088	0.000	0.000	0.000	0.000
82	A	2963	GLN	0	0.037	0.009	65.598	0.138	0.138	0.000	0.000	0.000	0.000
83	A	2964	LYS	1	0.811	0.911	68.011	4.465	4.465	0.000	0.000	0.000	0.000
84	A	2965	MET	0	0.025	0.010	69.172	0.051	0.051	0.000	0.000	0.000	0.000
85	A	2966	ASN	0	-0.081	-0.037	69.905	0.089	0.089	0.000	0.000	0.000	0.000
86	A	2967	THR	0	-0.038	-0.028	71.871	0.042	0.042	0.000	0.000	0.000	0.000
87	A	2968	ASP	-1	-0.834	-0.888	74.101	-4.176	-4.176	0.000	0.000	0.000	0.000
88	A	2969	GLY	0	0.027	0.018	75.173	0.061	0.061	0.000	0.000	0.000	0.000
89	A	2970	ILE	0	0.003	-0.003	72.859	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	2971	LYS	1	0.917	0.961	74.870	4.294	4.294	0.000	0.000	0.000	0.000
91	A	2972	PHE	0	-0.035	-0.028	76.797	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	2973	PHE	0	-0.031	0.002	78.453	0.060	0.060	0.000	0.000	0.000	0.000
93	A	2974	HIS	0	0.025	0.017	76.551	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	2975	THR	0	-0.018	-0.025	79.980	0.072	0.072	0.000	0.000	0.000	0.000
95	A	2976	ASN	0	-0.052	-0.030	80.206	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	2977	ALA	0	0.028	0.022	80.037	0.052	0.052	0.000	0.000	0.000	0.000
97	A	2978	ASP	-1	-0.776	-0.862	81.541	-3.764	-3.764	0.000	0.000	0.000	0.000
98	A	2979	THR	0	-0.024	-0.023	79.156	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	2980	SER	0	-0.066	-0.042	81.140	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	2981	LYS	1	0.808	0.909	81.737	3.711	3.711	0.000	0.000	0.000	0.000
101	A	2982	GLY	0	0.058	0.020	82.595	0.047	0.047	0.000	0.000	0.000	0.000
102	A	2983	ASP	-1	-0.857	-0.910	84.543	-3.535	-3.535	0.000	0.000	0.000	0.000
103	A	2984	LEU	0	-0.007	-0.016	83.417	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	2985	GLY	0	0.026	0.021	80.108	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	2986	THR	0	-0.029	-0.021	75.706	0.046	0.046	0.000	0.000	0.000	0.000
106	A	2987	THR	0	0.045	0.030	76.038	0.024	0.024	0.000	0.000	0.000	0.000
107	A	2988	ASN	0	-0.045	-0.021	79.011	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	2989	ASP	-1	-0.842	-0.918	77.387	-4.026	-4.026	0.000	0.000	0.000	0.000
109	A	2990	SER	0	-0.088	-0.037	80.310	0.055	0.055	0.000	0.000	0.000	0.000
110	A	2991	SER	0	-0.015	-0.025	81.227	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	2992	ALA	0	0.011	0.009	81.582	0.054	0.054	0.000	0.000	0.000	0.000
112	A	2993	GLY	0	0.042	0.027	82.439	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	2994	GLY	0	0.007	0.020	84.058	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2995	LEU	0	0.020	0.010	82.638	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	2996	ASN	0	-0.032	-0.034	83.337	0.009	0.009	0.000	0.000	0.000	0.000
116	A	2997	SER	0	-0.012	0.005	84.563	0.028	0.028	0.000	0.000	0.000	0.000
117	A	2998	THR	0	-0.035	-0.032	83.847	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	2999	ALA	0	-0.005	0.009	83.686	0.054	0.054	0.000	0.000	0.000	0.000
119	A	3000	ILE	0	0.007	0.008	83.101	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	3001	GLY	0	0.047	0.006	83.520	0.055	0.055	0.000	0.000	0.000	0.000
121	A	3002	VAL	0	0.013	0.009	83.287	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	3003	ASN	0	0.027	-0.004	83.972	0.025	0.025	0.000	0.000	0.000	0.000
123	A	3004	ALA	0	-0.048	0.019	85.512	0.047	0.047	0.000	0.000	0.000	0.000
124	A	3005	ILE	0	-0.003	-0.032	85.559	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	3006	VAL	0	-0.017	-0.002	86.636	0.052	0.052	0.000	0.000	0.000	0.000
126	A	3007	ALA	0	0.016	0.009	86.672	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	3008	ASN	0	-0.043	-0.036	84.269	0.010	0.010	0.000	0.000	0.000	0.000
128	A	3009	GLY	0	0.034	0.025	86.947	0.037	0.037	0.000	0.000	0.000	0.000
129	A	3010	ALA	0	-0.019	0.016	89.454	0.042	0.042	0.000	0.000	0.000	0.000
130	A	3011	ASP	-1	-0.813	-0.922	87.806	-3.633	-3.633	0.000	0.000	0.000	0.000
131	A	3012	SER	0	-0.069	-0.047	87.939	0.042	0.042	0.000	0.000	0.000	0.000
132	A	3013	SER	0	-0.015	0.006	89.280	0.033	0.033	0.000	0.000	0.000	0.000
133	A	3014	VAL	0	-0.004	-0.013	88.459	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	3015	ALA	0	0.016	0.022	88.091	0.048	0.048	0.000	0.000	0.000	0.000
135	A	3016	LEU	0	0.000	-0.002	87.464	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	3017	GLY	0	0.072	0.027	88.428	0.044	0.044	0.000	0.000	0.000	0.000
137	A	3018	HIS	0	-0.037	-0.012	87.759	0.010	0.010	0.000	0.000	0.000	0.000
138	A	3019	ASN	0	0.006	-0.003	88.828	0.021	0.021	0.000	0.000	0.000	0.000
139	A	3020	THR	0	-0.053	-0.012	89.930	0.028	0.028	0.000	0.000	0.000	0.000
140	A	3021	LYS	1	0.857	0.921	90.039	3.444	3.444	0.000	0.000	0.000	0.000
141	A	3022	VAL	0	-0.015	0.000	91.322	0.043	0.043	0.000	0.000	0.000	0.000
142	A	3023	ASN	0	-0.001	-0.021	91.479	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	3024	GLY	0	0.042	0.053	93.674	0.002	0.002	0.000	0.000	0.000	0.000
144	A	3025	LYS	1	0.832	0.889	90.722	3.444	3.444	0.000	0.000	0.000	0.000
145	A	3026	GLN	0	-0.013	-0.002	92.701	0.075	0.075	0.000	0.000	0.000	0.000
146	A	3027	SER	0	-0.001	0.005	93.731	0.035	0.035	0.000	0.000	0.000	0.000
147	A	3028	ILE	0	-0.011	-0.016	93.237	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	3029	ALA	0	0.013	0.016	93.148	0.044	0.044	0.000	0.000	0.000	0.000
149	A	3030	ILE	0	-0.024	-0.017	92.578	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	3031	GLY	0	0.010	0.008	92.839	0.046	0.046	0.000	0.000	0.000	0.000
151	A	3032	SER	0	-0.052	-0.030	92.641	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	3033	GLY	0	0.051	0.012	93.488	0.042	0.042	0.000	0.000	0.000	0.000
153	A	3034	ALA	0	-0.053	0.008	95.093	0.032	0.032	0.000	0.000	0.000	0.000
154	A	3035	GLU	-1	-0.794	-0.904	94.974	-3.302	-3.302	0.000	0.000	0.000	0.000
155	A	3036	ALA	0	-0.006	-0.004	95.745	0.040	0.040	0.000	0.000	0.000	0.000
156	A	3037	LEU	0	-0.028	-0.030	95.979	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	3038	GLY	0	0.094	0.079	97.850	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	3039	ASN	0	-0.062	-0.030	96.786	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	3040	GLN	0	-0.032	-0.014	97.413	0.070	0.070	0.000	0.000	0.000	0.000
160	A	3041	SER	0	-0.013	-0.007	98.298	0.027	0.027	0.000	0.000	0.000	0.000
161	A	3042	ILE	0	0.016	-0.010	97.875	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	3043	SER	0	-0.024	-0.004	97.799	0.047	0.047	0.000	0.000	0.000	0.000
163	A	3044	ILE	0	-0.006	-0.011	97.141	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	3045	GLY	0	0.023	0.007	97.628	0.040	0.040	0.000	0.000	0.000	0.000
165	A	3046	THR	0	-0.011	-0.020	97.452	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	3047	GLY	0	0.010	0.000	98.189	0.039	0.039	0.000	0.000	0.000	0.000
167	A	3048	ASN	0	-0.042	-0.010	99.762	0.048	0.048	0.000	0.000	0.000	0.000
168	A	3049	LYS	1	0.825	0.885	99.077	3.162	3.162	0.000	0.000	0.000	0.000
169	A	3050	VAL	0	-0.018	0.001	100.615	0.038	0.038	0.000	0.000	0.000	0.000
170	A	3051	THR	0	-0.061	-0.060	100.650	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	3052	GLY	0	0.050	0.051	102.610	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	3053	ASP	-1	-0.831	-0.921	101.277	-3.174	-3.174	0.000	0.000	0.000	0.000
173	A	3054	HIS	0	-0.037	-0.034	102.093	0.043	0.043	0.000	0.000	0.000	0.000
174	A	3055	SER	0	0.003	0.017	103.333	0.026	0.026	0.000	0.000	0.000	0.000
175	A	3056	GLY	0	0.030	-0.009	102.637	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	3057	ALA	0	-0.031	-0.015	102.668	0.041	0.041	0.000	0.000	0.000	0.000
177	A	3058	ILE	0	-0.025	-0.006	101.483	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	3059	GLY	0	0.043	0.019	102.630	0.039	0.039	0.000	0.000	0.000	0.000
179	A	3060	ASP	-1	-0.906	-0.946	102.214	-3.116	-3.116	0.000	0.000	0.000	0.000
180	A	3061	GLY	0	0.064	0.027	103.080	0.037	0.037	0.000	0.000	0.000	0.000
181	A	3062	THR	0	-0.070	-0.036	104.736	0.037	0.037	0.000	0.000	0.000	0.000
182	A	3063	ILE	0	-0.030	-0.018	104.446	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	3064	VAL	0	-0.030	-0.015	105.362	0.035	0.035	0.000	0.000	0.000	0.000
184	A	3065	ASN	0	0.012	-0.002	105.396	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	3066	GLY	0	0.034	0.051	107.372	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	3067	ALA	0	0.043	0.018	107.017	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	3068	ASN	0	-0.059	-0.048	106.884	0.001	0.001	0.000	0.000	0.000	0.000
188	A	3069	SER	0	-0.026	-0.012	107.977	0.025	0.025	0.000	0.000	0.000	0.000
189	A	3070	TYR	0	-0.065	-0.048	103.803	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	3071	SER	0	0.007	0.011	107.282	0.047	0.047	0.000	0.000	0.000	0.000
191	A	3072	VAL	0	-0.049	-0.018	106.763	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	3073	GLY	0	0.035	0.013	107.355	0.035	0.035	0.000	0.000	0.000	0.000
193	A	3074	ASN	0	-0.020	-0.005	105.829	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	3075	ASN	0	-0.058	-0.031	107.663	0.013	0.013	0.000	0.000	0.000	0.000
195	A	3076	ASN	0	-0.013	-0.015	109.273	0.049	0.049	0.000	0.000	0.000	0.000
196	A	3077	GLN	0	0.000	-0.017	109.242	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	3078	VAL	0	0.022	0.013	109.913	0.029	0.029	0.000	0.000	0.000	0.000
198	A	3079	LEU	0	-0.011	-0.013	110.280	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	3080	THR	0	-0.015	0.024	112.219	0.005	0.005	0.000	0.000	0.000	0.000
200	A	3081	ASP	-1	-0.795	-0.887	111.110	-2.888	-2.888	0.000	0.000	0.000	0.000
201	A	3082	ASP	-1	-0.854	-0.909	111.616	-2.841	-2.841	0.000	0.000	0.000	0.000
202	A	3083	THR	0	-0.060	-0.024	112.396	0.034	0.034	0.000	0.000	0.000	0.000
203	A	3084	PHE	0	0.003	0.001	109.686	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	3085	VAL	0	-0.010	-0.010	111.817	0.033	0.033	0.000	0.000	0.000	0.000
205	A	3086	LEU	0	0.004	0.012	111.091	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	3087	GLY	0	0.014	-0.001	112.416	0.035	0.035	0.000	0.000	0.000	0.000
207	A	3088	ASN	0	0.006	0.036	111.060	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	3089	ASN	0	0.009	-0.015	112.305	0.017	0.017	0.000	0.000	0.000	0.000
209	A	3090	VAL	0	-0.016	0.015	113.857	0.026	0.026	0.000	0.000	0.000	0.000
210	A	3091	THR	0	0.006	-0.012	113.567	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	3092	LYS	1	0.868	0.925	115.667	2.661	2.661	0.000	0.000	0.000	0.000
212	A	3093	THR	0	-0.003	-0.014	115.162	0.001	0.001	0.000	0.000	0.000	0.000
213	A	3094	ILE	0	-0.011	0.004	118.200	0.009	0.009	0.000	0.000	0.000	0.000
214	A	3095	ALA	0	0.029	0.023	116.521	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	3096	GLY	0	0.046	0.020	116.177	0.027	0.027	0.000	0.000	0.000	0.000
216	A	3097	SER	0	-0.050	-0.016	117.454	0.018	0.018	0.000	0.000	0.000	0.000
217	A	3098	VAL	0	0.009	-0.005	116.302	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	3099	VAL	0	-0.021	-0.005	116.542	0.031	0.031	0.000	0.000	0.000	0.000
219	A	3100	LEU	0	0.020	0.015	116.263	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	3101	GLY	0	0.017	0.010	116.677	0.028	0.028	0.000	0.000	0.000	0.000
221	A	3102	ASN	0	-0.031	-0.023	115.941	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	3103	GLY	0	0.028	0.014	116.990	0.028	0.028	0.000	0.000	0.000	0.000
223	A	3104	SER	0	-0.062	-0.039	118.894	0.027	0.027	0.000	0.000	0.000	0.000
224	A	3105	ALA	0	-0.018	-0.017	119.178	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	3106	ALA	0	0.014	0.017	119.891	0.021	0.021	0.000	0.000	0.000	0.000
226	A	3107	THR	0	-0.018	-0.022	121.274	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	3108	THR	0	0.005	0.017	124.004	0.004	0.004	0.000	0.000	0.000	0.000
228	A	3109	GLY	0	0.037	0.006	124.370	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	3110	ALA	0	-0.012	0.027	124.919	0.013	0.013	0.000	0.000	0.000	0.000
230	A	3111	GLY	0	-0.022	-0.017	126.671	0.005	0.005	0.000	0.000	0.000	0.000
231	A	3112	GLU	-1	-0.869	-0.943	128.915	-2.466	-2.466	0.000	0.000	0.000	0.000
232	A	3113	ALA	0	-0.023	-0.016	131.816	0.003	0.003	0.000	0.000	0.000	0.000
233	A	3114	GLY	0	0.038	0.025	135.368	0.003	0.003	0.000	0.000	0.000	0.000
234	A	3115	TYR	0	-0.029	-0.019	136.214	0.023	0.023	0.000	0.000	0.000	0.000
235	A	3116	ALA	0	0.036	0.010	139.178	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	3117	LEU	0	0.007	0.007	142.357	0.010	0.010	0.000	0.000	0.000	0.000
237	A	3118	SER	0	0.018	0.004	146.063	0.003	0.003	0.000	0.000	0.000	0.000
238	A	3119	VAL	0	-0.017	-0.025	147.937	0.004	0.004	0.000	0.000	0.000	0.000
239	A	3120	ALA	0	0.011	0.030	146.359	0.010	0.010	0.000	0.000	0.000	0.000
240	A	3121	THR	0	-0.001	-0.033	147.564	0.005	0.005	0.000	0.000	0.000	0.000
241	A	3122	ASN	0	0.008	-0.025	146.416	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	3123	ALA	0	0.015	0.023	144.417	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	3124	ASP	-1	-0.784	-0.862	142.864	-2.238	-2.238	0.000	0.000	0.000	0.000
244	A	3125	LYS	1	0.869	0.931	141.791	2.177	2.177	0.000	0.000	0.000	0.000
245	A	3126	ALA	0	-0.009	0.015	140.527	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	3127	ALA	0	-0.002	-0.002	138.558	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	3128	ILE	0	0.022	0.013	137.110	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	3129	THR	0	-0.011	-0.005	136.058	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	3130	LYS	1	0.827	0.915	133.668	2.383	2.383	0.000	0.000	0.000	0.000
250	A	3131	THR	0	-0.083	-0.047	132.021	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	3132	THR	0	-0.049	-0.030	131.383	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	3133	SER	0	-0.024	-0.015	127.172	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	3134	SER	0	0.005	-0.012	125.026	0.005	0.005	0.000	0.000	0.000	0.000
254	A	3135	THR	0	-0.022	-0.012	120.120	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	3136	GLY	0	-0.004	0.006	120.926	0.023	0.023	0.000	0.000	0.000	0.000
256	A	3137	ALA	0	-0.010	0.001	121.928	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	3138	VAL	0	0.029	0.007	120.895	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	3139	ALA	0	-0.012	-0.004	121.163	0.026	0.026	0.000	0.000	0.000	0.000
259	A	3140	VAL	0	0.034	0.008	121.059	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	3141	GLY	0	0.007	0.001	122.973	0.002	0.002	0.000	0.000	0.000	0.000
261	A	3142	ASP	-1	-0.750	-0.826	122.929	-2.607	-2.607	0.000	0.000	0.000	0.000
262	A	3143	ALA	0	0.035	0.020	124.982	0.006	0.006	0.000	0.000	0.000	0.000
263	A	3144	SER	0	-0.038	-0.045	126.148	0.021	0.021	0.000	0.000	0.000	0.000
264	A	3145	SER	0	-0.071	-0.052	124.040	0.006	0.006	0.000	0.000	0.000	0.000
265	A	3146	GLY	0	-0.031	-0.009	126.357	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	3147	ILE	0	-0.054	-0.007	121.880	0.003	0.003	0.000	0.000	0.000	0.000
267	A	3148	TYR	0	0.030	0.011	126.039	0.003	0.003	0.000	0.000	0.000	0.000
268	A	3149	ARG	1	0.807	0.876	120.531	2.647	2.647	0.000	0.000	0.000	0.000
269	A	3150	GLN	0	-0.007	0.003	126.900	0.003	0.003	0.000	0.000	0.000	0.000
270	A	3151	ILE	0	0.036	0.017	125.221	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	3152	THR	0	-0.014	-0.012	126.002	0.018	0.018	0.000	0.000	0.000	0.000
272	A	3153	GLY	0	0.022	0.005	126.172	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	3154	VAL	0	-0.018	0.001	127.414	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	3155	ALA	0	0.027	0.017	128.714	0.024	0.024	0.000	0.000	0.000	0.000
275	A	3156	ALA	0	-0.028	-0.014	130.582	0.003	0.003	0.000	0.000	0.000	0.000
276	A	3157	GLY	0	0.043	0.029	132.334	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	3158	SER	0	-0.081	-0.054	133.050	0.025	0.025	0.000	0.000	0.000	0.000
278	A	3159	VAL	0	-0.050	-0.026	131.498	0.018	0.018	0.000	0.000	0.000	0.000
279	A	3160	ASP	-1	-0.859	-0.933	134.043	-2.392	-2.392	0.000	0.000	0.000	0.000
280	A	3161	SER	0	0.003	0.006	129.771	0.006	0.006	0.000	0.000	0.000	0.000
281	A	3162	ASP	-1	-0.835	-0.878	130.174	-2.502	-2.502	0.000	0.000	0.000	0.000
282	A	3163	ALA	0	-0.019	-0.019	129.502	0.015	0.015	0.000	0.000	0.000	0.000
283	A	3164	VAL	0	0.024	0.018	131.496	0.004	0.004	0.000	0.000	0.000	0.000
284	A	3165	ASN	0	-0.020	-0.021	133.084	0.012	0.012	0.000	0.000	0.000	0.000
285	A	3166	VAL	0	0.048	-0.001	134.957	0.018	0.018	0.000	0.000	0.000	0.000
286	A	3167	ALA	0	-0.003	0.006	137.049	0.021	0.021	0.000	0.000	0.000	0.000
287	A	3168	GLN	0	-0.002	-0.016	135.927	0.008	0.008	0.000	0.000	0.000	0.000
288	A	3169	MET	0	0.029	0.024	139.511	0.009	0.009	0.000	0.000	0.000	0.000
289	A	3170	LYS	1	0.793	0.870	141.328	2.253	2.253	0.000	0.000	0.000	0.000
290	A	3171	GLN	0	-0.005	0.005	141.517	0.023	0.023	0.000	0.000	0.000	0.000
291	A	3172	ILE	0	-0.048	-0.023	144.059	0.020	0.020	0.000	0.000	0.000	0.000
292	A	3173	GLU	-1	-0.841	-0.912	144.440	-2.227	-2.227	0.000	0.000	0.000	0.000
293	A	3174	ASP	-1	-0.787	-0.891	146.681	-2.199	-2.199	0.000	0.000	0.000	0.000
294	A	3175	LYS	1	0.824	0.894	149.155	2.145	2.145	0.000	0.000	0.000	0.000
295	A	3176	ILE	0	0.004	0.008	149.669	0.020	0.020	0.000	0.000	0.000	0.000
296	A	3177	GLU	-1	-0.892	-0.937	151.362	-2.128	-2.128	0.000	0.000	0.000	0.000
297	A	3178	GLU	-1	-0.798	-0.861	153.570	-2.061	-2.061	0.000	0.000	0.000	0.000
298	A	3179	ILE	0	-0.025	-0.024	154.437	0.019	0.019	0.000	0.000	0.000	0.000
299	A	3180	LEU	0	0.022	0.003	154.441	0.019	0.019	0.000	0.000	0.000	0.000
300	A	3181	SER	0	-0.025	-0.018	157.502	0.018	0.018	0.000	0.000	0.000	0.000
301	A	3182	LYS	1	0.788	0.884	158.074	2.069	2.069	0.000	0.000	0.000	0.000
302	A	3183	ILE	0	-0.012	0.005	159.647	0.016	0.016	0.000	0.000	0.000	0.000
303	A	3184	TYR	0	0.051	0.033	162.000	0.018	0.018	0.000	0.000	0.000	0.000
304	A	3185	HIS	0	-0.042	-0.017	163.889	0.011	0.011	0.000	0.000	0.000	0.000
305	A	3186	ILE	0	0.013	-0.008	163.947	0.018	0.018	0.000	0.000	0.000	0.000
306	A	3187	GLU	-1	-0.908	-0.962	164.286	-1.969	-1.969	0.000	0.000	0.000	0.000
307	A	3188	ASN	0	-0.002	0.006	167.895	0.026	0.026	0.000	0.000	0.000	0.000
308	A	3189	GLU	-1	-0.797	-0.887	169.336	-1.890	-1.890	0.000	0.000	0.000	0.000
309	A	3190	ILE	0	0.005	-0.003	169.979	0.018	0.018	0.000	0.000	0.000	0.000
310	A	3191	ALA	0	-0.031	-0.013	171.987	0.015	0.015	0.000	0.000	0.000	0.000
311	A	3192	ARG	1	0.783	0.875	172.071	1.896	1.896	0.000	0.000	0.000	0.000
312	A	3193	ILE	0	0.058	0.031	175.390	0.015	0.015	0.000	0.000	0.000	0.000
313	A	3194	LYS	1	0.936	0.966	172.156	1.897	1.897	0.000	0.000	0.000	0.000
314	A	3195	LYS	1	0.875	0.944	175.893	1.855	1.855	0.000	0.000	0.000	0.000
315	A	3196	LEU	0	0.043	0.020	180.188	0.010	0.010	0.000	0.000	0.000	0.000
316	A	3197	ILE	0	-0.013	0.001	179.223	0.009	0.009	0.000	0.000	0.000	0.000
317	A	3198	LYS	1	0.854	0.941	180.373	1.810	1.810	0.000	0.000	0.000	0.000

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