FMO DATABASE

FMODB ID: 6N2JZ

Calculation Name: 1URP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1URP

Chain ID: C

ChEMBL ID:

UniProt ID: P02925

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	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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3272273.829808
FMO2-HF: Nuclear repulsion	3173407.175802
FMO2-HF: Total energy	-98866.654006
FMO2-MP2: Total energy	-99159.225059

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(C:1:LYS)

Summations of interaction energy for fragment #1(C:1: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.
-123.741	-113.146	15.454	-10.691	-15.358	-0.135

Interaction energy analysis for fragmet #1(C:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.945

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	C	3	THR	0	-0.041	-0.026	2.737	-13.378	-9.817	0.467	-1.950	-2.078	-0.008
4	C	4	ILE	0	-0.007	0.014	5.243	4.702	4.766	-0.001	-0.005	-0.058	0.000
5	C	5	ALA	0	0.013	0.014	8.126	-1.481	-1.481	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.017	-0.010	11.027	1.039	1.039	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.015	0.017	13.461	0.244	0.244	0.000	0.000	0.000	0.000
8	C	8	VAL	0	-0.015	-0.013	16.904	0.508	0.508	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.022	0.002	18.729	0.644	0.644	0.000	0.000	0.000	0.000
10	C	10	THR	0	0.000	-0.023	22.008	0.624	0.624	0.000	0.000	0.000	0.000
11	C	11	LEU	0	0.035	0.017	17.150	-0.596	-0.596	0.000	0.000	0.000	0.000
12	C	12	ASN	0	-0.024	-0.015	21.510	0.342	0.342	0.000	0.000	0.000	0.000
13	C	13	ASN	0	0.010	0.010	24.044	0.418	0.418	0.000	0.000	0.000	0.000
14	C	14	PRO	0	0.083	0.029	23.134	-0.633	-0.633	0.000	0.000	0.000	0.000
15	C	15	PHE	0	0.021	0.025	22.096	-0.711	-0.711	0.000	0.000	0.000	0.000
16	C	16	PHE	0	0.038	0.000	20.645	-0.472	-0.472	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.012	0.011	18.348	-1.046	-1.046	0.000	0.000	0.000	0.000
18	C	18	SER	0	0.013	-0.006	17.233	-0.982	-0.982	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.017	0.008	16.460	-0.961	-0.961	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.897	0.934	13.526	19.142	19.142	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.849	-0.921	12.750	-22.133	-22.133	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.033	-0.024	12.366	-1.600	-1.600	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.001	0.004	11.715	-1.229	-1.229	0.000	0.000	0.000	0.000
24	C	24	GLN	0	-0.041	-0.039	5.959	-0.091	-0.091	0.000	0.000	0.000	0.000
25	C	25	LYS	1	0.890	0.953	7.443	17.464	17.464	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.815	-0.891	8.320	-28.401	-28.401	0.000	0.000	0.000	0.000
27	C	27	ALA	0	0.009	0.000	5.708	-1.719	-1.719	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.878	-0.925	3.532	-64.047	-63.785	0.000	-0.065	-0.198	0.000
29	C	29	LYS	1	0.757	0.870	4.612	21.248	21.328	-0.001	-0.003	-0.075	0.000
30	C	30	LEU	0	-0.047	-0.021	6.613	1.779	1.779	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.010	0.023	2.663	1.662	2.664	0.297	-0.503	-0.796	-0.006
32	C	32	TYR	0	-0.063	-0.064	2.147	-25.781	-22.380	6.018	-4.838	-4.581	-0.073
33	C	33	ASN	0	-0.042	-0.030	2.409	-30.930	-28.375	8.545	-3.777	-7.323	-0.049
34	C	34	LEU	0	0.005	0.007	3.028	8.529	8.199	0.129	0.450	-0.249	0.001
35	C	35	VAL	0	-0.007	0.004	6.719	1.667	1.667	0.000	0.000	0.000	0.000
36	C	36	VAL	0	-0.001	-0.008	9.453	1.299	1.299	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.018	-0.006	12.620	0.808	0.808	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.810	-0.909	16.061	-14.333	-14.333	0.000	0.000	0.000	0.000
39	C	39	SER	0	0.023	0.002	19.285	0.237	0.237	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.083	-0.046	22.353	0.951	0.951	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.004	-0.021	24.792	0.274	0.274	0.000	0.000	0.000	0.000
42	C	42	ASN	0	0.010	0.013	26.140	0.552	0.552	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.094	0.042	26.350	-0.397	-0.397	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.014	0.018	26.756	-0.268	-0.268	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.893	0.958	22.619	12.485	12.485	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.769	-0.867	22.180	-13.773	-13.773	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.021	-0.012	22.048	-0.529	-0.529	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.000	-0.005	23.017	-0.257	-0.257	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.037	-0.028	18.534	-0.373	-0.373	0.000	0.000	0.000	0.000
50	C	50	VAL	0	0.012	0.004	18.137	-0.821	-0.821	0.000	0.000	0.000	0.000
51	C	51	GLN	0	-0.032	-0.027	18.691	-0.319	-0.319	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.819	-0.883	16.945	-17.478	-17.478	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.002	-0.010	12.679	-0.684	-0.684	0.000	0.000	0.000	0.000
54	C	54	THR	0	-0.072	-0.039	14.688	-0.479	-0.479	0.000	0.000	0.000	0.000
55	C	55	VAL	0	-0.008	-0.002	16.331	-0.201	-0.201	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.775	0.877	12.282	19.554	19.554	0.000	0.000	0.000	0.000
57	C	57	GLY	0	-0.003	0.011	11.505	-1.438	-1.438	0.000	0.000	0.000	0.000
58	C	58	THR	0	-0.044	-0.026	10.318	-2.092	-2.092	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.868	0.921	6.726	30.730	30.730	0.000	0.000	0.000	0.000
60	C	60	ILE	0	0.002	-0.012	10.766	1.683	1.683	0.000	0.000	0.000	0.000
61	C	61	LEU	0	-0.021	-0.008	11.975	-1.300	-1.300	0.000	0.000	0.000	0.000
62	C	62	LEU	0	0.010	0.016	12.307	1.163	1.163	0.000	0.000	0.000	0.000
63	C	63	ILE	0	0.015	-0.010	15.483	-0.111	-0.111	0.000	0.000	0.000	0.000
64	C	64	ASN	0	0.005	0.008	18.620	0.516	0.516	0.000	0.000	0.000	0.000
65	C	65	PRO	0	0.000	0.006	20.812	0.110	0.110	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.073	-0.051	23.988	0.343	0.343	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.850	-0.932	26.215	-9.833	-9.833	0.000	0.000	0.000	0.000
68	C	68	SER	0	-0.046	-0.034	28.408	-0.198	-0.198	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.834	-0.898	29.463	-9.621	-9.621	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.065	-0.032	29.637	0.012	0.012	0.000	0.000	0.000	0.000
71	C	71	VAL	0	-0.018	0.002	23.968	-0.123	-0.123	0.000	0.000	0.000	0.000
72	C	72	GLY	0	0.023	0.013	26.048	-0.293	-0.293	0.000	0.000	0.000	0.000
73	C	73	ASN	0	0.000	-0.021	27.248	-0.088	-0.088	0.000	0.000	0.000	0.000
74	C	74	ALA	0	0.057	0.031	22.935	-0.117	-0.117	0.000	0.000	0.000	0.000
75	C	75	VAL	0	0.010	0.005	22.450	-0.488	-0.488	0.000	0.000	0.000	0.000
76	C	76	LYS	1	0.925	0.961	23.164	10.029	10.029	0.000	0.000	0.000	0.000
77	C	77	MET	0	-0.033	0.009	22.510	0.138	0.138	0.000	0.000	0.000	0.000
78	C	78	ALA	0	0.045	0.022	18.963	-0.201	-0.201	0.000	0.000	0.000	0.000
79	C	79	ASN	0	-0.017	-0.019	20.358	0.218	0.218	0.000	0.000	0.000	0.000
80	C	80	GLN	0	-0.022	-0.010	22.814	-0.062	-0.062	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.021	0.000	19.039	0.201	0.201	0.000	0.000	0.000	0.000
82	C	82	ASN	0	-0.068	-0.034	18.620	-0.491	-0.491	0.000	0.000	0.000	0.000
83	C	83	ILE	0	-0.018	0.014	14.350	-0.600	-0.600	0.000	0.000	0.000	0.000
84	C	84	PRO	0	0.000	0.000	15.136	0.629	0.629	0.000	0.000	0.000	0.000
85	C	85	VAL	0	0.020	0.013	16.325	-0.909	-0.909	0.000	0.000	0.000	0.000
86	C	86	ILE	0	0.003	0.011	15.312	0.548	0.548	0.000	0.000	0.000	0.000
87	C	87	THR	0	0.003	-0.015	18.500	-0.399	-0.399	0.000	0.000	0.000	0.000
88	C	88	LEU	0	-0.004	0.003	16.062	-0.180	-0.180	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.884	-0.961	20.796	-12.484	-12.484	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.841	0.921	23.870	12.876	12.876	0.000	0.000	0.000	0.000
91	C	91	GLN	0	0.005	0.002	24.934	-0.342	-0.342	0.000	0.000	0.000	0.000
92	C	92	ALA	0	0.072	0.045	25.121	0.164	0.164	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.073	-0.050	27.157	0.001	0.001	0.000	0.000	0.000	0.000
94	C	94	LYS	1	0.887	0.938	29.718	9.596	9.596	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.037	0.010	26.588	-0.273	-0.273	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.974	-0.982	24.761	-11.560	-11.560	0.000	0.000	0.000	0.000
97	C	97	VAL	0	-0.010	-0.009	21.750	-0.568	-0.568	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.031	-0.016	19.288	0.387	0.387	0.000	0.000	0.000	0.000
99	C	99	SER	0	-0.021	-0.035	20.032	0.157	0.157	0.000	0.000	0.000	0.000
100	C	100	HIS	0	0.024	0.038	21.266	-0.571	-0.571	0.000	0.000	0.000	0.000
101	C	101	ILE	0	-0.001	-0.002	18.641	0.342	0.342	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.009	-0.002	21.847	-0.124	-0.124	0.000	0.000	0.000	0.000
103	C	103	SER	0	0.053	0.007	24.177	-0.321	-0.321	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.845	-0.916	26.055	-10.479	-10.479	0.000	0.000	0.000	0.000
105	C	105	ASN	0	0.012	-0.010	28.712	0.383	0.383	0.000	0.000	0.000	0.000
106	C	106	VAL	0	0.012	0.027	31.674	0.343	0.343	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.013	0.012	29.722	0.391	0.391	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.017	-0.006	32.183	0.240	0.240	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.013	0.001	33.365	0.245	0.245	0.000	0.000	0.000	0.000
110	C	110	LYS	1	0.858	0.919	36.369	8.659	8.659	0.000	0.000	0.000	0.000
111	C	111	ILE	0	-0.009	-0.012	32.563	0.257	0.257	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.005	-0.002	36.755	0.219	0.219	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.049	0.013	38.773	0.231	0.231	0.000	0.000	0.000	0.000
114	C	114	ASP	-1	-0.805	-0.876	39.076	-7.944	-7.944	0.000	0.000	0.000	0.000
115	C	115	TYR	0	-0.064	-0.028	39.643	0.219	0.219	0.000	0.000	0.000	0.000
116	C	116	ILE	0	0.055	0.008	41.647	0.178	0.178	0.000	0.000	0.000	0.000
117	C	117	ALA	0	0.045	0.034	44.588	0.190	0.190	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.881	0.957	41.430	7.866	7.866	0.000	0.000	0.000	0.000
119	C	119	LYS	1	0.866	0.929	44.528	7.152	7.152	0.000	0.000	0.000	0.000
120	C	120	ALA	0	0.004	-0.005	47.353	0.133	0.133	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.006	0.005	48.982	0.162	0.162	0.000	0.000	0.000	0.000
122	C	122	GLU	-1	-0.845	-0.923	48.553	-6.861	-6.861	0.000	0.000	0.000	0.000
123	C	123	GLY	0	-0.028	-0.014	50.891	0.128	0.128	0.000	0.000	0.000	0.000
124	C	124	ALA	0	-0.062	-0.012	49.864	0.106	0.106	0.000	0.000	0.000	0.000
125	C	125	LYS	1	0.882	0.926	51.682	5.552	5.552	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.023	-0.015	47.531	-0.037	-0.037	0.000	0.000	0.000	0.000
127	C	127	ILE	0	0.022	0.012	48.503	0.074	0.074	0.000	0.000	0.000	0.000
128	C	128	GLU	-1	-0.838	-0.906	42.387	-7.721	-7.721	0.000	0.000	0.000	0.000
129	C	129	LEU	0	-0.013	-0.015	43.842	0.105	0.105	0.000	0.000	0.000	0.000
130	C	130	GLN	0	-0.001	-0.036	41.727	-0.274	-0.274	0.000	0.000	0.000	0.000
131	C	131	GLY	0	0.047	0.002	38.900	0.086	0.086	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.035	-0.006	37.456	0.155	0.155	0.000	0.000	0.000	0.000
133	C	133	ALA	0	0.054	0.032	39.388	-0.187	-0.187	0.000	0.000	0.000	0.000
134	C	134	GLY	0	-0.002	-0.002	39.580	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.024	-0.018	34.888	-0.285	-0.285	0.000	0.000	0.000	0.000
136	C	136	SER	0	0.010	-0.007	30.788	0.192	0.192	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.034	0.021	32.150	0.061	0.061	0.000	0.000	0.000	0.000
138	C	138	ALA	0	0.038	0.022	33.640	0.079	0.079	0.000	0.000	0.000	0.000
139	C	139	ARG	1	0.885	0.949	33.194	9.548	9.548	0.000	0.000	0.000	0.000
140	C	140	GLU	-1	-0.846	-0.933	31.232	-10.399	-10.399	0.000	0.000	0.000	0.000
141	C	141	ARG	1	0.770	0.861	30.932	9.993	9.993	0.000	0.000	0.000	0.000
142	C	142	GLY	0	0.037	0.025	36.375	0.156	0.156	0.000	0.000	0.000	0.000
143	C	143	GLU	-1	-0.956	-0.985	36.762	-8.714	-8.714	0.000	0.000	0.000	0.000
144	C	144	GLY	0	0.039	0.010	37.072	0.110	0.110	0.000	0.000	0.000	0.000
145	C	145	PHE	0	-0.011	-0.012	37.873	0.156	0.156	0.000	0.000	0.000	0.000
146	C	146	GLN	0	0.027	0.010	40.821	0.299	0.299	0.000	0.000	0.000	0.000
147	C	147	GLN	0	-0.025	-0.003	36.754	0.146	0.146	0.000	0.000	0.000	0.000
148	C	148	ALA	0	-0.052	-0.014	41.176	0.141	0.141	0.000	0.000	0.000	0.000
149	C	149	VAL	0	-0.004	0.006	42.900	0.178	0.178	0.000	0.000	0.000	0.000
150	C	150	ALA	0	0.019	0.010	45.387	0.188	0.188	0.000	0.000	0.000	0.000
151	C	151	ALA	0	-0.058	-0.024	43.973	0.149	0.149	0.000	0.000	0.000	0.000
152	C	152	HIS	1	0.754	0.834	42.827	7.395	7.395	0.000	0.000	0.000	0.000
153	C	153	LYS	1	0.925	0.967	47.675	6.632	6.632	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.031	0.002	44.664	0.099	0.099	0.000	0.000	0.000	0.000
155	C	155	ASN	0	0.012	0.007	50.057	0.009	0.009	0.000	0.000	0.000	0.000
156	C	156	VAL	0	-0.004	-0.011	48.047	-0.022	-0.022	0.000	0.000	0.000	0.000
157	C	157	LEU	0	-0.018	0.007	50.977	0.057	0.057	0.000	0.000	0.000	0.000
158	C	158	ALA	0	0.007	0.001	51.547	0.083	0.083	0.000	0.000	0.000	0.000
159	C	159	SER	0	-0.001	-0.014	45.967	-0.136	-0.136	0.000	0.000	0.000	0.000
160	C	160	GLN	0	-0.016	-0.010	47.525	0.080	0.080	0.000	0.000	0.000	0.000
161	C	161	PRO	0	0.013	0.040	44.515	-0.106	-0.106	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.034	0.000	43.776	0.159	0.159	0.000	0.000	0.000	0.000
163	C	163	ASP	-1	-0.857	-0.932	41.581	-7.502	-7.502	0.000	0.000	0.000	0.000
164	C	164	PHE	0	-0.033	-0.038	35.964	-0.146	-0.146	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.772	-0.892	38.895	-7.634	-7.634	0.000	0.000	0.000	0.000
166	C	166	ARG	1	0.737	0.834	38.889	8.198	8.198	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.009	-0.010	43.182	0.189	0.189	0.000	0.000	0.000	0.000
168	C	168	LYS	1	0.894	0.931	44.241	7.457	7.457	0.000	0.000	0.000	0.000
169	C	169	GLY	0	0.016	0.012	44.964	0.114	0.114	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.036	-0.005	45.835	0.110	0.110	0.000	0.000	0.000	0.000
171	C	171	ASN	0	-0.068	-0.048	48.650	0.255	0.255	0.000	0.000	0.000	0.000
172	C	172	VAL	0	0.002	0.001	48.267	0.145	0.145	0.000	0.000	0.000	0.000
173	C	173	MET	0	0.031	0.026	48.590	0.051	0.051	0.000	0.000	0.000	0.000
174	C	174	GLN	0	-0.007	-0.005	50.571	0.119	0.119	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.015	-0.009	53.709	0.216	0.216	0.000	0.000	0.000	0.000
176	C	176	LEU	0	-0.017	-0.016	50.205	0.097	0.097	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.013	-0.007	52.895	0.065	0.065	0.000	0.000	0.000	0.000
178	C	178	THR	0	-0.074	-0.033	55.345	0.110	0.110	0.000	0.000	0.000	0.000
179	C	179	ALA	0	-0.025	-0.003	57.155	0.098	0.098	0.000	0.000	0.000	0.000
180	C	180	HIS	0	-0.018	-0.006	55.403	0.075	0.075	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.031	0.021	56.169	-0.103	-0.103	0.000	0.000	0.000	0.000
182	C	182	ASP	-1	-0.895	-0.939	57.827	-5.622	-5.622	0.000	0.000	0.000	0.000
183	C	183	VAL	0	-0.003	-0.001	51.303	-0.058	-0.058	0.000	0.000	0.000	0.000
184	C	184	GLN	0	-0.005	-0.007	52.156	0.053	0.053	0.000	0.000	0.000	0.000
185	C	185	ALA	0	-0.039	-0.024	47.033	-0.074	-0.074	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.011	0.000	45.323	0.048	0.048	0.000	0.000	0.000	0.000
187	C	187	PHE	0	0.003	0.007	37.743	-0.178	-0.178	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.010	0.011	41.397	0.104	0.104	0.000	0.000	0.000	0.000
189	C	189	GLN	0	-0.001	-0.011	37.668	-0.306	-0.306	0.000	0.000	0.000	0.000
190	C	190	ASN	0	0.068	0.016	35.573	-0.078	-0.078	0.000	0.000	0.000	0.000
191	C	191	ASP	-1	-0.700	-0.803	34.673	-8.960	-8.960	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.840	-0.869	36.995	-8.191	-8.191	0.000	0.000	0.000	0.000
193	C	193	MET	0	-0.004	0.049	39.442	0.291	0.291	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.017	0.013	40.441	0.229	0.229	0.000	0.000	0.000	0.000
195	C	195	LEU	0	-0.029	-0.020	38.841	0.223	0.223	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.006	-0.003	42.940	0.199	0.199	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.019	-0.012	45.107	0.203	0.203	0.000	0.000	0.000	0.000
198	C	198	LEU	0	0.012	0.001	43.488	0.156	0.156	0.000	0.000	0.000	0.000
199	C	199	ARG	1	0.854	0.938	47.157	6.723	6.723	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.035	0.013	49.039	0.164	0.164	0.000	0.000	0.000	0.000
201	C	201	LEU	0	0.006	0.005	48.699	0.145	0.145	0.000	0.000	0.000	0.000
202	C	202	GLN	0	-0.011	0.011	50.495	0.037	0.037	0.000	0.000	0.000	0.000
203	C	203	THR	0	-0.071	-0.050	52.684	0.118	0.118	0.000	0.000	0.000	0.000
204	C	204	ALA	0	-0.013	0.004	55.128	0.123	0.123	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.028	-0.001	56.157	0.097	0.097	0.000	0.000	0.000	0.000
206	C	206	LYS	1	0.840	0.903	54.521	5.880	5.880	0.000	0.000	0.000	0.000
207	C	207	SER	0	0.001	-0.018	51.144	-0.108	-0.108	0.000	0.000	0.000	0.000
208	C	208	ASP	-1	-0.858	-0.911	51.012	-6.023	-6.023	0.000	0.000	0.000	0.000
209	C	209	VAL	0	-0.018	0.009	49.800	-0.027	-0.027	0.000	0.000	0.000	0.000
210	C	210	MET	0	-0.053	0.000	45.011	-0.169	-0.169	0.000	0.000	0.000	0.000
211	C	211	VAL	0	0.025	0.009	43.109	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.033	-0.020	39.171	-0.099	-0.099	0.000	0.000	0.000	0.000
213	C	213	GLY	0	0.033	0.009	38.494	0.073	0.073	0.000	0.000	0.000	0.000
214	C	214	PHE	0	-0.013	-0.032	31.092	-0.090	-0.090	0.000	0.000	0.000	0.000
215	C	215	ASP	-1	-0.794	-0.881	31.125	-10.037	-10.037	0.000	0.000	0.000	0.000
216	C	216	GLY	0	-0.004	0.009	30.093	-0.413	-0.413	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.044	-0.040	30.703	-0.180	-0.180	0.000	0.000	0.000	0.000
218	C	218	PRO	0	0.033	0.011	30.766	0.216	0.216	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.797	-0.889	33.258	-8.102	-8.102	0.000	0.000	0.000	0.000
220	C	220	GLY	0	0.010	0.012	35.681	0.266	0.266	0.000	0.000	0.000	0.000
221	C	221	GLU	-1	-0.817	-0.942	31.199	-10.127	-10.127	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.868	0.937	35.396	8.059	8.059	0.000	0.000	0.000	0.000
223	C	223	ALA	0	-0.007	-0.009	37.821	0.242	0.242	0.000	0.000	0.000	0.000
224	C	224	VAL	0	0.017	0.026	37.385	0.230	0.230	0.000	0.000	0.000	0.000
225	C	225	ASN	0	-0.046	-0.033	35.599	0.218	0.218	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.809	-0.874	39.824	-7.489	-7.489	0.000	0.000	0.000	0.000
227	C	227	GLY	0	-0.092	-0.042	42.773	0.205	0.205	0.000	0.000	0.000	0.000
228	C	228	LYS	1	0.818	0.913	43.440	7.523	7.523	0.000	0.000	0.000	0.000
229	C	229	LEU	0	-0.009	-0.004	38.908	0.102	0.102	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.002	0.009	41.818	-0.088	-0.088	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.009	-0.015	38.152	-0.086	-0.086	0.000	0.000	0.000	0.000
232	C	232	THR	0	-0.014	-0.034	33.986	0.011	0.011	0.000	0.000	0.000	0.000
233	C	233	ILE	0	0.017	0.029	31.387	-0.057	-0.057	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.011	0.005	28.698	-0.078	-0.078	0.000	0.000	0.000	0.000
235	C	235	GLN	0	0.020	0.032	25.906	-0.535	-0.535	0.000	0.000	0.000	0.000
236	C	236	LEU	0	0.011	-0.001	22.172	-0.074	-0.074	0.000	0.000	0.000	0.000
237	C	237	PRO	0	0.027	0.011	20.732	-0.618	-0.618	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.879	-0.949	16.501	-19.029	-19.029	0.000	0.000	0.000	0.000
239	C	239	GLN	0	0.046	0.021	16.488	-1.729	-1.729	0.000	0.000	0.000	0.000
240	C	240	ILE	0	-0.044	-0.007	17.865	-0.533	-0.533	0.000	0.000	0.000	0.000
241	C	241	GLY	0	0.027	0.016	15.326	-0.424	-0.424	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.012	0.006	12.950	-1.491	-1.491	0.000	0.000	0.000	0.000
243	C	243	LYS	1	0.838	0.906	13.674	16.436	16.436	0.000	0.000	0.000	0.000
244	C	244	GLY	0	0.035	0.016	15.687	0.025	0.025	0.000	0.000	0.000	0.000
245	C	245	VAL	0	0.008	0.006	8.776	-0.287	-0.287	0.000	0.000	0.000	0.000
246	C	246	GLU	-1	-0.777	-0.865	11.452	-19.984	-19.984	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.053	-0.039	12.879	0.701	0.701	0.000	0.000	0.000	0.000
248	C	248	ALA	0	0.017	-0.001	11.707	0.644	0.644	0.000	0.000	0.000	0.000
249	C	249	ASP	-1	-0.774	-0.842	9.812	-30.500	-30.500	0.000	0.000	0.000	0.000
250	C	250	LYS	1	0.876	0.937	11.439	18.784	18.784	0.000	0.000	0.000	0.000
251	C	251	VAL	0	-0.016	-0.010	14.847	0.772	0.772	0.000	0.000	0.000	0.000
252	C	252	LEU	0	-0.013	-0.014	8.561	0.748	0.748	0.000	0.000	0.000	0.000
253	C	253	LYS	1	0.783	0.881	9.698	29.321	29.321	0.000	0.000	0.000	0.000
254	C	254	GLY	0	-0.019	0.002	13.141	1.124	1.124	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.948	-0.967	16.185	-15.997	-15.997	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.906	0.945	18.652	12.444	12.444	0.000	0.000	0.000	0.000
257	C	257	VAL	0	-0.010	0.004	18.139	0.050	0.050	0.000	0.000	0.000	0.000
258	C	258	GLN	0	-0.024	-0.010	21.510	0.595	0.595	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.059	0.033	23.188	-0.472	-0.472	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.902	0.952	24.658	11.015	11.015	0.000	0.000	0.000	0.000
261	C	261	TYR	0	0.010	0.007	20.123	0.261	0.261	0.000	0.000	0.000	0.000
262	C	262	PRO	0	-0.015	-0.003	23.046	-0.447	-0.447	0.000	0.000	0.000	0.000
263	C	263	VAL	0	-0.019	-0.008	21.030	-0.136	-0.136	0.000	0.000	0.000	0.000
264	C	264	ASP	-1	-0.839	-0.915	23.862	-11.241	-11.241	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.088	-0.054	25.301	-0.338	-0.338	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.930	0.981	27.738	11.140	11.140	0.000	0.000	0.000	0.000
267	C	267	LEU	0	-0.015	-0.001	30.002	0.141	0.141	0.000	0.000	0.000	0.000
268	C	268	VAL	0	-0.062	-0.029	31.865	-0.093	-0.093	0.000	0.000	0.000	0.000
269	C	269	VAL	0	0.030	0.004	34.485	0.256	0.256	0.000	0.000	0.000	0.000
270	C	270	LYS	1	0.885	0.936	37.194	7.312	7.312	0.000	0.000	0.000	0.000
271	C	271	GLN	0	0.013	0.011	35.523	0.270	0.270	0.000	0.000	0.000	0.000

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