FMO DATABASE

FMODB ID: Z6MYN

Calculation Name: 4F3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JIF9

Base Structure: X-ray

Registration Date: 2023-09-20

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2727390.04516
FMO2-HF: Nuclear repulsion	2640945.609385
FMO2-HF: Total energy	-86444.435776
FMO2-MP2: Total energy	-86698.890048

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:26:LYS)

Summations of interaction energy for fragment #1(A:26: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.
-71.156	-77.739	32.576	-14.534	-11.456	-0.149

Interaction energy analysis for fragmet #1(A:26:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.909

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	28	LEU	0	-0.022	-0.007	2.602	-9.999	-6.480	0.808	-1.561	-2.766	-0.002
4	A	29	VAL	0	-0.005	-0.006	3.000	12.056	12.994	0.032	-0.285	-0.685	-0.001
5	A	30	VAL	0	-0.004	-0.005	4.810	-1.261	-1.196	-0.001	-0.001	-0.062	0.000
6	A	31	GLY	0	0.065	0.032	7.907	3.041	3.041	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.040	-0.030	10.527	0.677	0.677	0.000	0.000	0.000	0.000
8	A	33	ASP	-1	-0.756	-0.895	13.966	-15.369	-15.369	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.045	-0.029	17.466	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.068	-0.052	19.485	0.376	0.376	0.000	0.000	0.000	0.000
11	A	36	PHE	0	-0.003	-0.003	20.784	0.359	0.359	0.000	0.000	0.000	0.000
12	A	37	MET	0	0.039	0.058	22.945	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.016	0.008	25.276	0.202	0.202	0.000	0.000	0.000	0.000
14	A	39	PHE	0	0.013	0.003	20.785	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	40	GLH	0	-0.001	-0.050	16.834	-0.639	-0.639	0.000	0.000	0.000	0.000
16	A	41	PHE	0	0.016	0.006	20.089	0.481	0.481	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.883	0.931	22.180	13.043	13.043	0.000	0.000	0.000	0.000
18	A	43	GLN	0	0.026	0.023	23.148	0.486	0.486	0.000	0.000	0.000	0.000
19	A	44	GLY	0	0.031	0.014	25.762	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	45	ASP	-1	-0.889	-0.947	24.293	-13.294	-13.294	0.000	0.000	0.000	0.000
21	A	46	LYS	1	0.936	0.974	20.927	13.086	13.086	0.000	0.000	0.000	0.000
22	A	47	TYR	0	-0.040	-0.031	17.829	0.392	0.392	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.035	-0.021	19.429	-0.494	-0.494	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.089	0.024	21.294	0.096	0.096	0.000	0.000	0.000	0.000
25	A	50	PHE	0	0.007	0.008	20.789	-0.674	-0.674	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.756	-0.844	17.006	-17.361	-17.361	0.000	0.000	0.000	0.000
27	A	52	LEU	0	-0.018	0.006	15.121	-1.236	-1.236	0.000	0.000	0.000	0.000
28	A	53	ASP	-1	-0.776	-0.858	16.880	-14.974	-14.974	0.000	0.000	0.000	0.000
29	A	54	LEU	0	-0.029	-0.012	18.151	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	55	TRP	0	0.048	0.007	8.401	-0.310	-0.310	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.009	0.016	13.759	-1.131	-1.131	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.798	-0.874	14.308	-15.701	-15.701	0.000	0.000	0.000	0.000
33	A	58	ILE	0	0.020	-0.004	12.543	0.151	0.151	0.000	0.000	0.000	0.000
34	A	59	ALA	0	-0.013	0.001	9.877	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	60	LYS	1	0.831	0.903	10.229	15.172	15.172	0.000	0.000	0.000	0.000
36	A	61	GLY	0	0.008	0.007	12.679	0.481	0.481	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.074	-0.036	9.328	0.758	0.758	0.000	0.000	0.000	0.000
38	A	63	GLY	0	-0.009	0.020	8.882	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	64	TRP	0	-0.051	-0.035	5.336	-2.553	-2.553	0.000	0.000	0.000	0.000
40	A	65	THR	0	0.059	0.025	5.238	0.749	0.749	0.000	0.000	0.000	0.000
41	A	66	TYR	0	-0.014	-0.020	6.104	-5.110	-5.110	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.849	0.919	5.106	51.367	51.367	0.000	0.000	0.000	0.000
43	A	68	ILE	0	-0.006	-0.005	8.239	-2.885	-2.885	0.000	0.000	0.000	0.000
44	A	69	GLN	0	-0.010	-0.010	9.892	-0.434	-0.434	0.000	0.000	0.000	0.000
45	A	70	PRO	0	-0.019	-0.010	11.663	0.172	0.172	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.003	0.016	12.378	-1.024	-1.024	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.757	-0.854	16.090	-14.987	-14.987	0.000	0.000	0.000	0.000
48	A	73	PHE	0	0.019	0.000	17.616	-0.750	-0.750	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.034	-0.023	17.908	-0.633	-0.633	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.019	0.018	16.382	0.092	0.092	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.011	-0.005	12.612	-1.537	-1.537	0.000	0.000	0.000	0.000
52	A	77	ILE	0	0.019	0.003	12.914	-1.561	-1.561	0.000	0.000	0.000	0.000
53	A	78	PRO	0	0.026	0.006	13.877	-1.077	-1.077	0.000	0.000	0.000	0.000
54	A	79	ALA	0	0.033	0.023	10.059	-0.812	-0.812	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.031	-0.001	9.057	-3.523	-3.523	0.000	0.000	0.000	0.000
56	A	81	GLN	0	-0.018	-0.021	10.073	-1.155	-1.155	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.045	-0.032	10.702	0.048	0.048	0.000	0.000	0.000	0.000
58	A	83	GLN	0	-0.037	-0.016	6.062	-2.512	-2.512	0.000	0.000	0.000	0.000
59	A	84	ASN	0	-0.042	-0.003	5.083	-4.837	-4.794	-0.001	0.001	-0.042	0.000
60	A	85	ILE	0	-0.037	-0.008	5.287	-1.880	-1.880	0.000	0.000	0.000	0.000
61	A	86	ASP	-1	-0.771	-0.857	1.761	-151.389	-162.618	31.739	-12.667	-7.843	-0.146
62	A	87	VAL	0	-0.024	-0.021	4.687	6.861	6.942	-0.001	-0.021	-0.058	0.000
63	A	88	ALA	0	-0.003	0.005	8.210	-0.409	-0.409	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.028	-0.010	11.376	1.553	1.553	0.000	0.000	0.000	0.000
65	A	90	SER	0	0.038	-0.005	14.246	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.058	0.011	17.449	0.845	0.845	0.000	0.000	0.000	0.000
67	A	92	MET	0	-0.034	-0.009	14.732	0.723	0.723	0.000	0.000	0.000	0.000
68	A	93	THR	0	0.033	0.022	18.995	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	94	ILE	0	-0.038	-0.011	20.070	-0.209	-0.209	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.794	0.870	21.735	12.759	12.759	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.766	-0.852	22.255	-14.054	-14.054	0.000	0.000	0.000	0.000
72	A	97	GLU	-1	-0.820	-0.901	23.055	-12.727	-12.727	0.000	0.000	0.000	0.000
73	A	98	ARG	1	0.874	0.934	19.145	14.151	14.151	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.860	0.900	18.614	13.621	13.621	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.814	0.903	19.029	12.071	12.071	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.016	-0.003	17.346	-0.283	-0.283	0.000	0.000	0.000	0.000
77	A	102	ILE	0	-0.024	-0.005	13.434	-1.316	-1.316	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.804	-0.890	12.932	-19.318	-19.318	0.000	0.000	0.000	0.000
79	A	104	PHE	0	-0.014	-0.029	14.141	-0.733	-0.733	0.000	0.000	0.000	0.000
80	A	105	SER	0	-0.024	-0.009	15.506	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.862	-0.925	16.615	-14.426	-14.426	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.013	0.010	19.966	-0.510	-0.510	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.021	-0.045	18.083	0.474	0.474	0.000	0.000	0.000	0.000
84	A	109	TYR	0	0.022	0.041	22.323	0.452	0.452	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.841	-0.902	25.123	-11.877	-11.877	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.074	0.029	26.380	0.434	0.434	0.000	0.000	0.000	0.000
87	A	112	GLY	0	0.033	-0.008	29.032	0.329	0.329	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.076	0.011	28.598	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	114	ALA	0	0.034	0.007	32.079	0.368	0.368	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.036	0.023	34.420	-0.188	-0.188	0.000	0.000	0.000	0.000
91	A	116	MET	0	-0.039	0.005	33.837	0.118	0.118	0.000	0.000	0.000	0.000
92	A	117	VAL	0	0.024	0.000	37.879	0.039	0.039	0.000	0.000	0.000	0.000
93	A	118	GLN	0	0.064	0.021	41.050	0.123	0.123	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.001	-0.007	42.893	0.109	0.109	0.000	0.000	0.000	0.000
95	A	120	ASN	0	0.001	-0.007	44.970	0.252	0.252	0.000	0.000	0.000	0.000
96	A	121	ASN	0	0.020	0.031	44.721	0.247	0.247	0.000	0.000	0.000	0.000
97	A	122	THR	0	0.061	0.026	47.217	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	123	THR	0	-0.017	-0.007	48.768	0.051	0.051	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.010	0.005	42.930	0.038	0.038	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.869	0.928	46.054	6.425	6.425	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.055	-0.046	43.427	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	127	ILE	0	0.059	0.010	36.926	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.849	-0.925	40.860	-7.399	-7.399	0.000	0.000	0.000	0.000
104	A	129	ASP	-1	-0.807	-0.880	43.484	-6.877	-6.877	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.021	-0.016	38.702	0.064	0.064	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.002	0.007	42.270	-0.225	-0.225	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.003	-0.016	44.061	0.172	0.172	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.777	0.897	42.310	7.177	7.177	0.000	0.000	0.000	0.000
109	A	134	VAL	0	-0.038	-0.024	39.080	-0.146	-0.146	0.000	0.000	0.000	0.000
110	A	135	ILE	0	0.007	0.000	35.125	0.021	0.021	0.000	0.000	0.000	0.000
111	A	136	ALA	0	-0.010	0.000	33.900	-0.173	-0.173	0.000	0.000	0.000	0.000
112	A	137	ALA	0	0.026	0.003	30.320	0.007	0.007	0.000	0.000	0.000	0.000
113	A	138	LYS	1	0.835	0.925	21.633	14.491	14.491	0.000	0.000	0.000	0.000
114	A	139	THR	0	0.030	-0.002	24.530	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	140	GLY	0	-0.009	-0.001	23.269	-0.534	-0.534	0.000	0.000	0.000	0.000
116	A	141	THR	0	-0.023	-0.003	22.805	-0.299	-0.299	0.000	0.000	0.000	0.000
117	A	142	ALA	0	0.008	-0.004	24.380	0.368	0.368	0.000	0.000	0.000	0.000
118	A	143	THR	0	0.015	-0.014	26.211	0.431	0.431	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.037	-0.009	27.785	0.546	0.546	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.845	-0.932	26.006	-12.065	-12.065	0.000	0.000	0.000	0.000
121	A	146	TRP	0	0.003	-0.004	29.661	0.412	0.412	0.000	0.000	0.000	0.000
122	A	147	ILE	0	0.012	-0.007	32.084	0.359	0.359	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.925	0.962	31.033	10.292	10.292	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.005	0.017	33.506	0.210	0.210	0.000	0.000	0.000	0.000
125	A	150	HIS	1	0.803	0.899	34.179	9.314	9.314	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.025	0.038	37.508	0.155	0.155	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.957	0.980	39.675	7.212	7.212	0.000	0.000	0.000	0.000
128	A	153	PRO	0	-0.004	0.016	37.844	0.217	0.217	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.954	0.979	41.139	7.231	7.231	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.830	-0.888	37.818	-8.381	-8.381	0.000	0.000	0.000	0.000
131	A	156	ILE	0	0.003	0.001	32.885	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	157	ARG	1	0.778	0.857	34.148	8.258	8.258	0.000	0.000	0.000	0.000
133	A	158	GLN	0	0.002	-0.016	28.425	-0.488	-0.488	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.013	0.009	28.901	0.265	0.265	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.023	0.015	23.824	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.032	-0.035	22.085	-0.914	-0.914	0.000	0.000	0.000	0.000
137	A	162	ILE	0	0.019	0.016	25.374	0.409	0.409	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.788	-0.867	26.473	-11.708	-11.708	0.000	0.000	0.000	0.000
139	A	164	GLN	0	0.034	0.000	26.777	0.380	0.380	0.000	0.000	0.000	0.000
140	A	165	ALA	0	-0.015	0.007	30.738	0.382	0.382	0.000	0.000	0.000	0.000
141	A	166	TYR	0	0.009	-0.036	29.989	0.459	0.459	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.035	0.025	33.666	0.340	0.340	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.016	-0.012	35.139	0.325	0.325	0.000	0.000	0.000	0.000
144	A	169	LEU	0	-0.020	0.014	36.885	0.285	0.285	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.829	-0.905	37.698	-8.148	-8.148	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.050	-0.020	39.512	0.246	0.246	0.000	0.000	0.000	0.000
147	A	172	GLY	0	-0.013	-0.007	41.290	0.156	0.156	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.875	0.940	39.728	7.655	7.655	0.000	0.000	0.000	0.000
149	A	174	VAL	0	-0.016	-0.006	37.389	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.839	-0.904	40.675	-7.317	-7.317	0.000	0.000	0.000	0.000
151	A	176	ALA	0	-0.009	-0.015	39.306	0.094	0.094	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.007	0.011	34.069	-0.139	-0.139	0.000	0.000	0.000	0.000
153	A	178	MET	0	-0.031	-0.016	33.492	0.249	0.249	0.000	0.000	0.000	0.000
154	A	179	HIS	0	0.037	0.014	25.297	0.109	0.109	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.742	-0.816	25.571	-12.222	-12.222	0.000	0.000	0.000	0.000
156	A	181	THR	0	0.025	-0.005	28.986	0.256	0.256	0.000	0.000	0.000	0.000
157	A	182	PRO	0	0.040	0.006	27.806	0.272	0.272	0.000	0.000	0.000	0.000
158	A	183	ASN	0	-0.008	0.015	26.831	0.353	0.353	0.000	0.000	0.000	0.000
159	A	184	VAL	0	0.023	0.014	29.182	0.215	0.215	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.012	-0.012	32.708	0.276	0.276	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.013	0.013	29.923	0.219	0.219	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.086	0.044	31.884	0.244	0.244	0.000	0.000	0.000	0.000
163	A	188	VAL	0	-0.027	-0.010	33.407	0.269	0.269	0.000	0.000	0.000	0.000
164	A	189	ASN	0	-0.079	-0.055	35.611	0.604	0.604	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.017	0.008	33.184	0.229	0.229	0.000	0.000	0.000	0.000
166	A	191	GLU	-1	-0.858	-0.941	31.878	-9.866	-9.866	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.023	0.005	35.466	0.216	0.216	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.818	0.900	37.517	8.399	8.399	0.000	0.000	0.000	0.000
169	A	194	GLY	0	-0.017	-0.003	40.262	0.116	0.116	0.000	0.000	0.000	0.000
170	A	195	ARG	1	0.858	0.929	39.240	8.282	8.282	0.000	0.000	0.000	0.000
171	A	196	VAL	0	-0.018	-0.016	37.215	0.106	0.106	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.798	0.897	40.392	7.122	7.122	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.039	0.013	37.542	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	199	ALA	0	-0.045	-0.019	39.608	0.239	0.239	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.047	0.025	41.056	-0.069	-0.069	0.000	0.000	0.000	0.000
176	A	201	ALA	0	-0.038	-0.022	40.839	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	202	PRO	0	-0.012	-0.014	35.220	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	203	VAL	0	-0.012	0.006	34.486	0.198	0.198	0.000	0.000	0.000	0.000
179	A	204	SER	0	-0.006	-0.017	32.796	-0.282	-0.282	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.006	0.002	31.762	0.245	0.245	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.816	-0.872	26.950	-11.856	-11.856	0.000	0.000	0.000	0.000
182	A	207	LYS	1	0.876	0.918	24.700	11.490	11.490	0.000	0.000	0.000	0.000
183	A	208	TYR	0	0.156	0.196	20.290	-0.256	-0.256	0.000	0.000	0.000	0.000
184	A	209	GLY	0	-0.007	-0.012	18.500	0.462	0.462	0.000	0.000	0.000	0.000
185	A	210	ILE	0	-0.035	-0.011	12.451	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	211	GLY	0	0.041	0.026	13.314	0.374	0.374	0.000	0.000	0.000	0.000
187	A	212	PHE	0	0.011	-0.025	8.636	-2.496	-2.496	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.046	0.026	6.375	3.121	3.121	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.782	0.886	9.695	19.254	19.254	0.000	0.000	0.000	0.000
190	A	215	GLY	0	0.012	0.009	11.551	-0.818	-0.818	0.000	0.000	0.000	0.000
191	A	216	SER	0	-0.026	-0.003	7.318	-1.326	-1.326	0.000	0.000	0.000	0.000
192	A	217	PRO	0	0.026	0.003	7.719	2.233	2.233	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.033	-0.012	5.184	2.198	2.198	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.048	0.022	9.326	1.974	1.974	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.031	0.023	12.902	1.457	1.457	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.818	0.882	10.486	20.822	20.822	0.000	0.000	0.000	0.000
197	A	222	VAL	0	0.029	0.014	11.366	1.046	1.046	0.000	0.000	0.000	0.000
198	A	223	ASN	0	0.028	0.003	13.950	0.284	0.284	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.002	0.010	15.882	1.121	1.121	0.000	0.000	0.000	0.000
200	A	225	GLU	-1	-0.823	-0.892	13.988	-16.033	-16.033	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.007	0.008	16.913	0.936	0.936	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.016	-0.012	19.326	0.854	0.854	0.000	0.000	0.000	0.000
203	A	228	ARG	1	0.882	0.929	16.664	15.945	15.945	0.000	0.000	0.000	0.000
204	A	229	MET	0	-0.020	0.001	18.490	0.350	0.350	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.861	0.929	21.943	13.836	13.836	0.000	0.000	0.000	0.000
206	A	231	ALA	0	-0.016	0.014	24.620	0.513	0.513	0.000	0.000	0.000	0.000
207	A	232	ASP	-1	-0.773	-0.871	22.363	-12.696	-12.696	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.061	0.023	25.954	0.253	0.253	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.742	0.830	17.678	14.772	14.772	0.000	0.000	0.000	0.000
210	A	235	TYR	0	-0.015	-0.026	23.205	0.106	0.106	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.039	0.019	24.313	0.080	0.080	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.857	0.935	26.251	11.480	11.480	0.000	0.000	0.000	0.000
213	A	238	ILE	0	0.024	0.007	21.016	0.185	0.185	0.000	0.000	0.000	0.000
214	A	239	TYR	0	-0.026	0.012	25.370	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.817	0.875	27.612	9.376	9.376	0.000	0.000	0.000	0.000
216	A	241	LYS	1	0.779	0.878	23.667	13.614	13.614	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.047	-0.032	23.591	0.224	0.224	0.000	0.000	0.000	0.000
218	A	243	PHE	0	-0.016	-0.008	25.953	0.056	0.056	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.012	0.041	31.183	0.315	0.315	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.011	0.006	34.122	0.261	0.261	0.000	0.000	0.000	0.000
221	A	246	GLU	-1	-0.834	-0.935	32.672	-9.418	-9.418	0.000	0.000	0.000	0.000
222	A	247	PRO	0	0.015	-0.020	28.860	0.104	0.104	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.109	0.014	29.096	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	249	LYN	1	-0.210	-0.186	23.977	11.935	11.935	0.000	0.000	0.000	0.000
225	A	250	SER	-1	0.046	-0.161	24.810	-11.825	-11.825	0.000	0.000	0.000	0.000
226	A	300	GLN	0	-0.171	-0.003	20.869	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LYS)