FMO DATABASE

FMODB ID: QYKYY

Calculation Name: 5CPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CPC

Chain ID: A

ChEMBL ID:

UniProt ID: P40722

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3929961.155438
FMO2-HF: Nuclear repulsion	3814509.474946
FMO2-HF: Total energy	-115451.680492
FMO2-MP2: Total energy	-115780.149587

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:30:LYS)

Summations of interaction energy for fragment #1(A:30: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.
-93.837	-90.82	0.001	-1.232	-1.787	0.002

Interaction energy analysis for fragmet #1(A:30:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.027 / q_NPA : 1.006

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	32	ILE	0	0.034	0.035	3.873	-5.798	-3.682	-0.009	-1.006	-1.102	0.003
4	A	33	HIS	1	0.876	0.901	5.205	39.472	39.472	0.000	0.000	0.000	0.000
5	A	34	MET	0	0.006	0.041	8.694	1.669	1.669	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.058	0.010	11.262	0.293	0.293	0.000	0.000	0.000	0.000
7	A	36	GLY	0	0.026	0.019	13.817	0.896	0.896	0.000	0.000	0.000	0.000
8	A	37	TRP	0	0.031	0.011	8.627	1.595	1.595	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.844	-0.909	9.694	-27.961	-27.961	0.000	0.000	0.000	0.000
10	A	39	LYS	1	0.973	0.984	11.669	16.445	16.445	0.000	0.000	0.000	0.000
11	A	40	VAL	0	0.004	0.010	15.020	0.914	0.914	0.000	0.000	0.000	0.000
12	A	41	GLN	0	0.020	0.019	9.353	0.744	0.744	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.934	-0.973	13.525	-17.662	-17.662	0.000	0.000	0.000	0.000
14	A	43	HIS	0	-0.077	-0.027	15.797	1.205	1.205	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.032	-0.010	15.034	0.688	0.688	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.904	0.936	15.739	11.882	11.882	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.058	0.014	12.660	-0.369	-0.369	0.000	0.000	0.000	0.000
18	A	47	GLU	-1	-0.781	-0.869	13.012	-13.499	-13.499	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.836	0.904	15.433	12.888	12.888	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.848	0.937	10.439	19.945	19.945	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.835	-0.919	9.327	-21.801	-21.801	0.000	0.000	0.000	0.000
22	A	51	HIS	0	-0.005	-0.004	11.909	-0.180	-0.180	0.000	0.000	0.000	0.000
23	A	52	ALA	0	-0.003	-0.007	14.678	0.138	0.138	0.000	0.000	0.000	0.000
24	A	53	LEU	0	0.001	0.004	8.571	0.089	0.089	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.754	-0.829	12.855	-17.601	-17.601	0.000	0.000	0.000	0.000
26	A	55	VAL	0	-0.016	-0.002	14.843	0.554	0.554	0.000	0.000	0.000	0.000
27	A	56	LEU	0	-0.021	-0.007	13.398	0.410	0.410	0.000	0.000	0.000	0.000
28	A	57	HIS	0	-0.040	-0.036	13.549	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	58	SER	0	-0.083	-0.053	15.411	0.607	0.607	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.043	-0.016	18.884	0.604	0.604	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.055	-0.036	14.088	0.245	0.245	0.000	0.000	0.000	0.000
32	A	61	HIS	1	0.862	0.946	16.720	15.582	15.582	0.000	0.000	0.000	0.000
33	A	69	GLY	0	-0.040	-0.036	23.806	0.088	0.088	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.907	-0.952	18.460	-16.720	-16.720	0.000	0.000	0.000	0.000
35	A	71	MET	0	-0.020	0.000	21.845	0.556	0.556	0.000	0.000	0.000	0.000
36	A	72	GLU	-1	-0.862	-0.904	22.265	-11.705	-11.705	0.000	0.000	0.000	0.000
37	A	73	VAL	0	-0.001	-0.009	18.659	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	74	ASN	0	-0.018	-0.016	22.117	0.458	0.458	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.015	-0.010	17.974	-0.240	-0.240	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.818	-0.889	19.618	-14.759	-14.759	0.000	0.000	0.000	0.000
41	A	77	ASP	-1	-0.799	-0.876	21.268	-12.016	-12.016	0.000	0.000	0.000	0.000
42	A	78	ILE	0	0.015	0.018	17.712	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	79	ASN	0	0.001	-0.021	15.152	-1.502	-1.502	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.826	0.922	17.352	11.450	11.450	0.000	0.000	0.000	0.000
45	A	81	ILE	0	0.005	0.022	18.118	0.055	0.055	0.000	0.000	0.000	0.000
46	A	82	TYR	0	0.067	0.039	9.149	-0.550	-0.550	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.003	0.000	15.027	-0.190	-0.190	0.000	0.000	0.000	0.000
48	A	84	PHE	0	-0.015	-0.012	16.680	0.309	0.309	0.000	0.000	0.000	0.000
49	A	85	LYS	1	0.921	0.983	13.751	16.493	16.493	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.795	0.853	11.716	18.806	18.806	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.016	-0.007	14.759	0.339	0.339	0.000	0.000	0.000	0.000
52	A	88	GLN	0	0.021	0.014	18.017	-0.446	-0.446	0.000	0.000	0.000	0.000
53	A	89	HIS	0	-0.109	-0.054	11.721	-0.586	-0.586	0.000	0.000	0.000	0.000
54	A	90	LEU	0	0.001	0.003	15.341	0.035	0.035	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.035	0.006	17.910	0.620	0.620	0.000	0.000	0.000	0.000
56	A	92	CYS	0	-0.013	-0.021	20.585	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	93	PRO	0	0.050	0.008	20.260	0.053	0.053	0.000	0.000	0.000	0.000
58	A	94	ALA	0	0.007	0.009	22.079	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	95	HIS	0	0.016	0.003	24.840	0.073	0.073	0.000	0.000	0.000	0.000
60	A	96	GLN	0	-0.026	-0.016	17.929	-0.377	-0.377	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.870	-0.924	22.793	-11.214	-11.214	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.030	-0.021	25.194	0.133	0.133	0.000	0.000	0.000	0.000
63	A	99	PHE	0	-0.071	-0.007	22.297	0.157	0.157	0.000	0.000	0.000	0.000
64	A	100	THR	0	0.002	-0.001	23.374	-0.150	-0.150	0.000	0.000	0.000	0.000
65	A	101	ILE	0	0.045	0.016	21.229	0.113	0.113	0.000	0.000	0.000	0.000
66	A	102	LYS	1	0.856	0.942	25.384	9.960	9.960	0.000	0.000	0.000	0.000
67	A	103	MET	0	-0.027	0.015	28.514	-0.239	-0.239	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.737	-0.833	30.811	-8.782	-8.782	0.000	0.000	0.000	0.000
69	A	105	ALA	0	0.000	0.002	34.298	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	106	SER	0	-0.064	-0.056	35.880	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	107	GLN	0	-0.018	-0.042	32.184	-0.380	-0.380	0.000	0.000	0.000	0.000
72	A	108	THR	0	-0.023	-0.021	31.653	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	109	GLN	0	-0.010	-0.002	29.911	-0.447	-0.447	0.000	0.000	0.000	0.000
74	A	110	PHE	0	0.010	-0.003	25.484	0.072	0.072	0.000	0.000	0.000	0.000
75	A	111	LEU	0	-0.023	-0.026	27.739	0.061	0.061	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.001	0.004	22.277	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	113	MET	0	-0.050	-0.023	25.870	0.355	0.355	0.000	0.000	0.000	0.000
78	A	114	VAL	0	0.045	0.024	24.894	-0.380	-0.380	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.001	-0.012	27.290	0.330	0.330	0.000	0.000	0.000	0.000
80	A	116	ASP	-1	-0.896	-0.963	30.109	-8.555	-8.555	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.063	-0.022	30.481	0.202	0.202	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.011	-0.008	29.706	-0.339	-0.339	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.032	-0.013	25.119	0.159	0.159	0.000	0.000	0.000	0.000
84	A	120	SER	0	0.008	-0.010	25.690	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	121	GLN	0	0.000	0.003	27.817	0.068	0.068	0.000	0.000	0.000	0.000
86	A	122	SER	0	-0.031	-0.040	25.000	-0.295	-0.295	0.000	0.000	0.000	0.000
87	A	123	ASN	0	0.017	0.015	27.130	0.203	0.203	0.000	0.000	0.000	0.000
88	A	124	ILE	0	0.004	-0.009	26.346	-0.434	-0.434	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.856	0.905	26.740	8.906	8.906	0.000	0.000	0.000	0.000
90	A	126	ASP	-1	-0.830	-0.891	26.852	-10.730	-10.730	0.000	0.000	0.000	0.000
91	A	127	ILE	0	-0.057	-0.030	21.555	-0.412	-0.412	0.000	0.000	0.000	0.000
92	A	128	LEU	0	-0.001	-0.008	22.315	-0.649	-0.649	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.032	-0.002	23.253	0.323	0.323	0.000	0.000	0.000	0.000
94	A	130	ILE	0	0.000	0.003	25.255	0.085	0.085	0.000	0.000	0.000	0.000
95	A	131	SER	0	0.067	0.050	28.316	0.074	0.074	0.000	0.000	0.000	0.000
96	A	132	ASP	-1	-0.894	-0.969	31.741	-9.008	-9.008	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.959	-0.949	33.697	-8.489	-8.489	0.000	0.000	0.000	0.000
98	A	134	ALA	0	0.003	0.005	32.148	0.101	0.101	0.000	0.000	0.000	0.000
99	A	135	VAL	0	-0.029	-0.016	34.046	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	136	ILE	0	-0.005	0.000	29.716	-0.289	-0.289	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.821	-0.904	32.098	-8.645	-8.645	0.000	0.000	0.000	0.000
102	A	138	SER	0	-0.021	-0.012	31.755	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	139	MET	0	-0.048	-0.020	26.079	-0.206	-0.206	0.000	0.000	0.000	0.000
104	A	140	SER	0	0.009	-0.014	30.216	0.135	0.135	0.000	0.000	0.000	0.000
105	A	141	ARG	1	0.925	0.939	28.075	9.865	9.865	0.000	0.000	0.000	0.000
106	A	142	GLU	-1	-0.846	-0.933	26.744	-10.594	-10.594	0.000	0.000	0.000	0.000
107	A	143	GLU	-1	-0.767	-0.852	25.125	-11.213	-11.213	0.000	0.000	0.000	0.000
108	A	144	ARG	1	0.914	0.957	24.572	9.990	9.990	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.043	-0.024	21.281	0.044	0.044	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.082	0.041	19.204	-0.685	-0.685	0.000	0.000	0.000	0.000
111	A	147	PHE	0	0.004	-0.013	19.753	-0.890	-0.890	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.002	-0.007	20.139	-0.573	-0.573	0.000	0.000	0.000	0.000
113	A	149	GLN	0	0.075	0.047	16.556	0.005	0.005	0.000	0.000	0.000	0.000
114	A	150	ILE	0	0.000	-0.003	15.271	-1.486	-1.486	0.000	0.000	0.000	0.000
115	A	151	CYS	0	-0.047	-0.018	15.414	-0.866	-0.866	0.000	0.000	0.000	0.000
116	A	152	GLU	-1	-0.925	-0.960	13.763	-18.371	-18.371	0.000	0.000	0.000	0.000
117	A	153	VAL	0	-0.012	0.000	9.823	-1.607	-1.607	0.000	0.000	0.000	0.000
118	A	154	ILE	0	0.016	-0.007	10.837	-2.282	-2.282	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.023	0.016	12.705	-0.591	-0.591	0.000	0.000	0.000	0.000
120	A	156	SER	0	-0.013	-0.024	8.601	-1.459	-1.459	0.000	0.000	0.000	0.000
121	A	157	LYS	1	0.776	0.871	5.053	42.948	42.948	0.000	0.000	0.000	0.000
122	A	158	MET	0	-0.003	0.003	8.981	-0.714	-0.714	0.000	0.000	0.000	0.000
123	A	159	THR	0	-0.058	-0.007	10.919	1.230	1.230	0.000	0.000	0.000	0.000
124	A	160	TRP	0	0.004	-0.031	6.672	0.254	0.254	0.000	0.000	0.000	0.000
125	A	161	HIS	1	0.744	0.859	3.551	41.851	42.479	0.010	-0.145	-0.494	-0.001
126	A	162	PRO	0	0.100	0.057	7.911	-0.453	-0.453	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.813	-0.909	6.364	-36.033	-36.033	0.000	0.000	0.000	0.000
128	A	164	LEU	0	-0.065	-0.037	5.486	0.310	0.310	0.000	0.000	0.000	0.000
129	A	165	LEU	0	-0.016	-0.017	9.440	0.900	0.900	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.062	-0.014	12.802	0.733	0.733	0.000	0.000	0.000	0.000
131	A	167	GLU	-1	-0.881	-0.893	11.169	-24.872	-24.872	0.000	0.000	0.000	0.000
132	A	168	SER	0	0.005	-0.002	13.634	1.757	1.757	0.000	0.000	0.000	0.000
133	A	169	ILE	0	0.066	0.013	13.886	-1.391	-1.391	0.000	0.000	0.000	0.000
134	A	170	SER	0	-0.004	0.004	14.121	-0.738	-0.738	0.000	0.000	0.000	0.000
135	A	171	THR	0	-0.074	-0.057	9.206	-0.549	-0.549	0.000	0.000	0.000	0.000
136	A	172	LEU	0	0.028	0.015	9.492	-3.132	-3.132	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.923	0.962	10.222	15.658	15.658	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.985	1.002	9.013	29.270	29.270	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.899	-0.916	4.111	-62.650	-62.377	0.000	-0.081	-0.191	0.000
140	A	176	VAL	0	-0.031	-0.019	7.875	-1.164	-1.164	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.021	-0.036	10.677	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	178	GLY	0	-0.032	-0.018	9.548	1.173	1.173	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.057	-0.028	7.445	0.806	0.806	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.035	0.021	9.222	2.516	2.516	0.000	0.000	0.000	0.000
145	A	181	GLN	0	0.057	0.031	9.270	0.030	0.030	0.000	0.000	0.000	0.000
146	A	182	ILE	0	0.031	0.036	12.369	1.661	1.661	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.910	0.951	12.862	22.533	22.533	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.037	-0.038	14.646	1.235	1.235	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.007	0.010	16.557	1.007	1.007	0.000	0.000	0.000	0.000
150	A	186	VAL	0	-0.021	-0.025	17.836	0.856	0.856	0.000	0.000	0.000	0.000
151	A	187	TYR	0	0.008	0.000	19.058	0.415	0.415	0.000	0.000	0.000	0.000
152	A	188	GLU	-1	-0.946	-0.957	20.965	-13.446	-13.446	0.000	0.000	0.000	0.000
153	A	189	MET	0	-0.037	-0.017	22.695	0.636	0.636	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.060	-0.019	24.146	0.619	0.619	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.784	0.890	24.634	12.764	12.764	0.000	0.000	0.000	0.000
156	A	192	PRO	0	0.031	0.039	25.216	-0.286	-0.286	0.000	0.000	0.000	0.000
157	A	193	ALA	0	-0.047	-0.025	25.668	-0.227	-0.227	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.760	-0.815	23.990	-12.148	-12.148	0.000	0.000	0.000	0.000
159	A	195	ALA	0	0.041	0.012	20.816	-0.485	-0.485	0.000	0.000	0.000	0.000
160	A	196	PRO	0	-0.014	-0.030	17.124	0.159	0.159	0.000	0.000	0.000	0.000
161	A	197	ASP	-1	-0.885	-0.942	16.410	-19.442	-19.442	0.000	0.000	0.000	0.000
162	A	198	HIS	0	-0.041	-0.006	19.118	-0.130	-0.130	0.000	0.000	0.000	0.000
163	A	199	PRO	0	-0.014	-0.001	22.445	-0.322	-0.322	0.000	0.000	0.000	0.000
164	A	200	LEU	0	-0.053	-0.018	23.950	0.385	0.385	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.031	0.022	25.988	0.187	0.187	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.865	-0.938	29.734	-10.239	-10.239	0.000	0.000	0.000	0.000
167	A	203	TRP	0	-0.010	-0.022	31.888	0.243	0.243	0.000	0.000	0.000	0.000
168	A	204	GLN	0	-0.030	-0.016	33.769	0.394	0.394	0.000	0.000	0.000	0.000
169	A	205	ASP	-1	-0.856	-0.930	37.545	-7.978	-7.978	0.000	0.000	0.000	0.000
170	A	206	SER	0	0.013	0.003	39.419	0.150	0.150	0.000	0.000	0.000	0.000
171	A	207	LEU	0	-0.063	-0.010	38.237	0.113	0.113	0.000	0.000	0.000	0.000
172	A	208	THR	0	0.000	-0.027	42.258	0.077	0.077	0.000	0.000	0.000	0.000
173	A	209	ALA	0	0.018	-0.011	43.860	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.883	-0.942	44.428	-6.718	-6.718	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.782	-0.872	41.981	-7.437	-7.437	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.827	0.921	39.606	7.604	7.604	0.000	0.000	0.000	0.000
177	A	213	SER	0	-0.043	-0.031	39.810	-0.171	-0.171	0.000	0.000	0.000	0.000
178	A	214	MET	0	-0.042	-0.007	41.366	-0.108	-0.108	0.000	0.000	0.000	0.000
179	A	215	LEU	0	0.007	-0.003	36.316	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	216	ALA	0	0.017	0.027	36.318	-0.302	-0.302	0.000	0.000	0.000	0.000
181	A	217	CYS	0	-0.013	-0.008	35.943	-0.170	-0.170	0.000	0.000	0.000	0.000
182	A	218	ILE	0	-0.032	0.004	32.637	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	219	ASN	0	-0.036	-0.031	29.814	-0.658	-0.658	0.000	0.000	0.000	0.000
184	A	220	ALA	0	-0.002	0.002	32.025	0.041	0.041	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.038	-0.024	33.935	0.121	0.121	0.000	0.000	0.000	0.000
186	A	222	ASN	0	-0.056	-0.018	33.030	0.377	0.377	0.000	0.000	0.000	0.000
187	A	223	PHE	0	0.039	0.009	35.336	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.815	-0.872	30.180	-9.976	-9.976	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.047	0.025	31.609	-0.271	-0.271	0.000	0.000	0.000	0.000
190	A	226	THR	0	-0.041	-0.041	27.306	-0.390	-0.390	0.000	0.000	0.000	0.000
191	A	227	THR	0	-0.046	-0.031	26.156	-0.441	-0.441	0.000	0.000	0.000	0.000
192	A	228	GLN	0	-0.026	-0.008	27.964	-0.331	-0.331	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.052	0.004	28.941	0.220	0.220	0.000	0.000	0.000	0.000
194	A	230	CYS	0	-0.058	-0.011	24.079	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	231	LYS	1	0.860	0.919	24.842	10.356	10.356	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.007	0.012	27.066	0.138	0.138	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.000	0.002	27.887	-0.416	-0.416	0.000	0.000	0.000	0.000
198	A	234	TYR	0	-0.024	-0.071	27.425	0.487	0.487	0.000	0.000	0.000	0.000
199	A	235	GLN	0	0.012	0.011	29.866	-0.510	-0.510	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.793	-0.847	32.130	-8.733	-8.733	0.000	0.000	0.000	0.000
201	A	237	VAL	0	-0.029	-0.022	34.671	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	238	GLN	0	-0.022	-0.032	37.049	0.020	0.020	0.000	0.000	0.000	0.000
203	A	239	GLY	0	-0.025	-0.005	39.680	0.174	0.174	0.000	0.000	0.000	0.000
204	A	240	GLU	-1	-0.917	-0.930	39.988	-7.401	-7.401	0.000	0.000	0.000	0.000
205	A	241	VAL	0	-0.018	-0.013	34.798	-0.240	-0.240	0.000	0.000	0.000	0.000
206	A	242	ALA	0	-0.001	0.014	35.243	0.174	0.174	0.000	0.000	0.000	0.000
207	A	243	PHE	0	0.047	0.011	33.069	-0.366	-0.366	0.000	0.000	0.000	0.000
208	A	244	SER	0	-0.034	-0.022	30.951	0.226	0.226	0.000	0.000	0.000	0.000
209	A	245	MET	0	-0.027	0.006	29.562	-0.254	-0.254	0.000	0.000	0.000	0.000
210	A	246	MET	0	-0.001	0.006	22.045	-0.143	-0.143	0.000	0.000	0.000	0.000
211	A	247	HIS	0	0.024	0.004	26.635	-0.205	-0.205	0.000	0.000	0.000	0.000
212	A	248	PRO	0	0.059	0.033	26.287	-0.536	-0.536	0.000	0.000	0.000	0.000
213	A	249	CYS	0	-0.042	-0.025	25.464	-0.237	-0.237	0.000	0.000	0.000	0.000
214	A	250	ILE	0	0.001	0.014	21.361	-0.598	-0.598	0.000	0.000	0.000	0.000
215	A	251	SER	0	0.064	0.010	21.423	-0.597	-0.597	0.000	0.000	0.000	0.000
216	A	252	TYR	0	-0.048	-0.027	21.962	-0.559	-0.559	0.000	0.000	0.000	0.000
217	A	253	LEU	0	-0.023	-0.021	18.378	-0.469	-0.469	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.059	-0.021	16.550	-1.028	-1.028	0.000	0.000	0.000	0.000
219	A	255	HIS	0	-0.016	-0.029	17.094	-1.399	-1.399	0.000	0.000	0.000	0.000
220	A	256	SER	0	-0.072	-0.042	19.510	0.233	0.233	0.000	0.000	0.000	0.000
221	A	257	TYR	0	-0.013	0.016	17.171	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	258	SER	0	0.028	0.022	18.991	-1.145	-1.145	0.000	0.000	0.000	0.000
223	A	259	PRO	0	0.043	0.027	16.779	0.689	0.689	0.000	0.000	0.000	0.000
224	A	260	PHE	0	0.009	-0.014	18.086	0.356	0.356	0.000	0.000	0.000	0.000
225	A	261	SER	0	-0.055	-0.051	22.203	0.308	0.308	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.901	-0.942	25.454	-10.088	-10.088	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.065	-0.032	23.712	0.386	0.386	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.984	1.013	26.384	10.635	10.635	0.000	0.000	0.000	0.000
229	A	265	PRO	0	0.030	-0.006	28.531	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	266	THR	0	-0.012	-0.004	26.815	0.302	0.302	0.000	0.000	0.000	0.000
231	A	267	ASN	0	-0.009	-0.014	23.599	-0.262	-0.262	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.014	-0.022	26.690	-0.116	-0.116	0.000	0.000	0.000	0.000
233	A	269	GLY	0	-0.018	0.003	30.077	0.224	0.224	0.000	0.000	0.000	0.000
234	A	270	PHE	0	-0.021	-0.020	25.732	0.151	0.151	0.000	0.000	0.000	0.000
235	A	271	LEU	0	0.027	0.019	27.138	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.962	0.989	29.068	8.632	8.632	0.000	0.000	0.000	0.000
237	A	273	LYS	1	0.964	0.979	30.706	9.965	9.965	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.010	0.013	25.603	0.181	0.181	0.000	0.000	0.000	0.000
239	A	275	ASN	0	-0.010	-0.026	30.178	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	276	GLN	0	-0.066	-0.024	32.850	0.213	0.213	0.000	0.000	0.000	0.000
241	A	277	ASP	-1	-0.782	-0.889	32.185	-9.615	-9.615	0.000	0.000	0.000	0.000
242	A	278	TYR	0	-0.006	-0.009	30.926	0.273	0.273	0.000	0.000	0.000	0.000
243	A	279	ASN	0	-0.023	-0.032	33.713	0.149	0.149	0.000	0.000	0.000	0.000
244	A	280	ASP	-1	-0.858	-0.910	37.253	-7.813	-7.813	0.000	0.000	0.000	0.000
245	A	281	TYR	0	-0.032	-0.043	34.927	0.129	0.129	0.000	0.000	0.000	0.000
246	A	282	HIS	0	0.025	-0.010	34.111	0.365	0.365	0.000	0.000	0.000	0.000
247	A	283	ALA	0	-0.057	-0.013	38.810	0.215	0.215	0.000	0.000	0.000	0.000
248	A	284	LYS	1	0.794	0.885	40.909	7.981	7.981	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.852	0.924	36.637	8.713	8.713	0.000	0.000	0.000	0.000
250	A	286	MET	0	-0.003	-0.001	40.591	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	287	PHE	0	-0.047	-0.022	43.248	0.140	0.140	0.000	0.000	0.000	0.000
252	A	288	ILE	0	0.018	-0.009	37.095	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	289	ASP	-1	-0.718	-0.828	37.759	-8.689	-8.689	0.000	0.000	0.000	0.000
254	A	290	VAL	0	0.020	0.026	39.500	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	291	ILE	0	-0.053	-0.030	39.116	0.008	0.008	0.000	0.000	0.000	0.000
256	A	292	LEU	0	-0.008	-0.001	33.925	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	293	GLU	-1	-0.901	-0.954	36.653	-7.879	-7.879	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.847	0.919	38.669	7.408	7.408	0.000	0.000	0.000	0.000
259	A	295	LEU	0	0.011	0.017	35.046	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	296	TYR	0	-0.027	-0.038	31.588	-0.182	-0.182	0.000	0.000	0.000	0.000
261	A	297	LEU	0	-0.047	-0.032	35.086	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	298	THR	0	-0.089	-0.062	37.606	0.047	0.047	0.000	0.000	0.000	0.000
263	A	299	HIS	0	0.008	0.011	32.523	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	300	GLU	-1	-0.988	-0.996	32.248	-9.905	-9.905	0.000	0.000	0.000	0.000
265	A	301	ARG	1	0.854	0.915	32.211	8.415	8.415	0.000	0.000	0.000	0.000
266	A	302	SER	0	0.050	0.016	27.628	-0.362	-0.362	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.035	-0.029	29.166	0.348	0.348	0.000	0.000	0.000	0.000
268	A	304	HIS	0	-0.090	-0.036	22.289	-0.306	-0.306	0.000	0.000	0.000	0.000
269	A	305	ILE	0	0.032	0.028	26.917	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	306	GLY	0	0.018	0.016	27.461	-0.405	-0.405	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.872	0.928	28.249	10.195	10.195	0.000	0.000	0.000	0.000
272	A	308	ASP	-1	-0.871	-0.930	28.758	-10.057	-10.057	0.000	0.000	0.000	0.000
273	A	309	GLY	0	0.020	0.018	26.417	-0.228	-0.228	0.000	0.000	0.000	0.000
274	A	310	CYS	0	-0.105	-0.058	24.134	-0.686	-0.686	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.007	-0.032	23.728	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	312	ARG	1	0.849	0.919	21.831	11.521	11.521	0.000	0.000	0.000	0.000
277	A	313	ASN	0	0.020	0.001	23.278	0.058	0.058	0.000	0.000	0.000	0.000
278	A	314	ILE	0	-0.022	0.007	18.682	0.131	0.131	0.000	0.000	0.000	0.000
279	A	315	LEU	0	0.021	0.021	20.842	0.082	0.082	0.000	0.000	0.000	0.000
280	A	316	LEU	0	-0.029	-0.028	15.527	-0.194	-0.194	0.000	0.000	0.000	0.000
281	A	317	THR	0	0.030	0.028	12.189	-0.519	-0.519	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LYS)