FMO DATABASE

FMODB ID: Q1Z1Y

Calculation Name: 2P5T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P5T

Chain ID: B

ChEMBL ID:

UniProt ID: Q97QZ2

Base Structure: X-ray

Registration Date: 2023-06-19

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3136951.278179
FMO2-HF: Nuclear repulsion	3039920.454138
FMO2-HF: Total energy	-97030.824041
FMO2-MP2: Total energy	-97319.084635

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(B:3:ILE)

Summations of interaction energy for fragment #1(B:3:ILE)

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.
-7.821	-1.997	0.725	-2.986	-3.562	-0.017

Interaction energy analysis for fragmet #1(B:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.020

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	B	5	ASP	-1	-0.893	-0.944	2.688	-5.580	0.104	0.727	-2.951	-3.459	-0.017
4	B	6	TYR	0	-0.095	-0.071	4.893	0.335	0.340	-0.001	-0.009	0.006	0.000
5	B	7	THR	0	-0.010	-0.026	8.550	-0.128	-0.128	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.768	-0.902	11.116	0.061	0.061	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.022	-0.016	14.477	-0.047	-0.047	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.840	-0.901	10.464	0.641	0.641	0.000	0.000	0.000	0.000
9	B	11	PHE	0	0.013	0.022	14.264	-0.050	-0.050	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.871	0.915	15.739	-0.170	-0.170	0.000	0.000	0.000	0.000
11	B	13	HIS	0	0.005	0.027	16.470	-0.027	-0.027	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.001	-0.010	16.645	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	15	LEU	0	0.017	0.009	18.696	-0.020	-0.020	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.017	-0.013	20.837	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	17	ARG	1	0.941	0.970	17.216	-0.034	-0.034	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.032	-0.010	20.111	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	19	LEU	0	0.008	0.012	24.053	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	20	ARG	1	0.941	0.974	26.741	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	21	SER	0	-0.073	-0.053	24.928	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	LEU	0	0.005	0.001	25.728	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.004	0.012	29.494	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	ARG	1	0.910	0.953	31.032	0.007	0.007	0.000	0.000	0.000	0.000
23	B	25	GLY	0	-0.012	-0.003	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.820	0.935	33.846	0.026	0.026	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.921	0.943	37.424	0.008	0.008	0.000	0.000	0.000	0.000
26	B	28	SER	0	0.002	0.013	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	29	SER	0	0.008	-0.001	39.306	0.001	0.001	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.943	0.962	40.896	0.003	0.003	0.000	0.000	0.000	0.000
29	B	31	GLN	0	-0.007	0.003	43.509	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	PRO	0	-0.010	0.021	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	ILE	0	0.050	0.024	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	34	ALA	0	-0.045	-0.014	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ILE	0	0.012	0.007	34.634	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.008	0.001	30.434	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.002	0.019	30.497	0.002	0.002	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.004	0.001	30.458	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	39	GLY	0	0.031	-0.001	31.727	0.003	0.003	0.000	0.000	0.000	0.000
38	B	40	GLN	0	-0.046	-0.031	30.662	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	41	SER	0	-0.035	-0.015	26.171	0.004	0.004	0.000	0.000	0.000	0.000
40	B	42	GLY	0	0.038	0.036	28.743	0.002	0.002	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.042	0.018	31.033	0.006	0.006	0.000	0.000	0.000	0.000
42	B	44	GLY	0	0.017	0.014	32.497	0.005	0.005	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.983	0.971	27.898	0.101	0.101	0.000	0.000	0.000	0.000
44	B	46	THR	0	-0.018	-0.013	30.726	0.005	0.005	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.037	-0.022	33.146	0.005	0.005	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.033	0.009	35.053	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	HIS	0	-0.003	0.000	29.734	0.010	0.010	0.000	0.000	0.000	0.000
48	B	50	ARG	1	0.913	0.956	35.111	0.049	0.049	0.000	0.000	0.000	0.000
49	B	51	ILE	0	-0.037	-0.002	38.252	0.003	0.003	0.000	0.000	0.000	0.000
50	B	52	LYS	1	0.858	0.902	37.177	0.039	0.039	0.000	0.000	0.000	0.000
51	B	53	GLN	0	-0.008	0.005	35.004	0.006	0.006	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.939	0.963	38.652	0.032	0.032	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.861	-0.913	41.948	-0.030	-0.030	0.000	0.000	0.000	0.000
54	B	56	PHE	0	0.013	0.012	39.881	0.002	0.002	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.044	-0.017	42.036	0.003	0.003	0.000	0.000	0.000	0.000
56	B	58	GLY	0	0.002	0.009	39.075	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.013	-0.007	38.040	0.000	0.000	0.000	0.000	0.000	0.000
58	B	60	ILE	0	0.035	0.008	34.964	0.000	0.000	0.000	0.000	0.000	0.000
59	B	61	VAL	0	-0.022	-0.004	29.828	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	62	ILE	0	-0.006	0.003	28.776	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.020	-0.013	24.691	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	ASP	-1	-0.781	-0.911	24.008	-0.124	-0.124	0.000	0.000	0.000	0.000
63	B	65	GLY	0	-0.001	-0.006	21.182	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.800	-0.885	19.331	-0.211	-0.211	0.000	0.000	0.000	0.000
65	B	67	SER	0	-0.028	-0.013	19.152	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	68	PHE	0	-0.071	-0.041	18.426	0.005	0.005	0.000	0.000	0.000	0.000
67	B	69	ARG	1	0.876	0.927	14.515	0.280	0.280	0.000	0.000	0.000	0.000
68	B	70	SER	0	0.018	0.001	14.044	-0.045	-0.045	0.000	0.000	0.000	0.000
69	B	71	GLN	0	-0.082	-0.031	14.321	0.026	0.026	0.000	0.000	0.000	0.000
70	B	72	HIS	0	0.048	0.046	6.861	0.148	0.148	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.031	-0.022	9.211	-0.064	-0.064	0.000	0.000	0.000	0.000
72	B	74	HIS	1	0.884	0.947	5.448	-0.477	-0.477	0.000	0.000	0.000	0.000
73	B	75	TYR	0	0.050	0.032	7.346	-0.336	-0.336	0.000	0.000	0.000	0.000
74	B	76	LEU	0	0.013	0.004	10.026	-0.087	-0.087	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.896	-0.958	5.531	-0.369	-0.369	0.000	0.000	0.000	0.000
76	B	78	LEU	0	-0.012	-0.003	4.793	-0.182	-0.047	-0.001	-0.026	-0.109	0.000
77	B	79	GLN	0	-0.027	-0.011	7.799	0.149	0.149	0.000	0.000	0.000	0.000
78	B	80	GLN	0	-0.113	-0.048	9.698	0.145	0.145	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.882	-0.953	5.336	-1.748	-1.748	0.000	0.000	0.000	0.000
80	B	82	TYR	0	-0.023	0.001	5.472	0.291	0.291	0.000	0.000	0.000	0.000
81	B	83	GLY	0	0.025	0.017	10.864	0.026	0.026	0.000	0.000	0.000	0.000
82	B	84	LYS	1	0.855	0.910	14.167	0.340	0.340	0.000	0.000	0.000	0.000
83	B	85	ASP	-1	-0.861	-0.924	11.944	-0.359	-0.359	0.000	0.000	0.000	0.000
84	B	86	SER	0	0.080	0.038	9.594	-0.041	-0.041	0.000	0.000	0.000	0.000
85	B	87	VAL	0	-0.063	-0.014	10.434	-0.035	-0.035	0.000	0.000	0.000	0.000
86	B	88	GLU	-1	-0.880	-0.958	11.075	-0.360	-0.360	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.021	0.009	5.323	-0.058	-0.058	0.000	0.000	0.000	0.000
88	B	90	THR	0	-0.035	-0.033	8.384	0.064	0.064	0.000	0.000	0.000	0.000
89	B	91	LYS	1	0.830	0.916	11.271	0.290	0.290	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.833	-0.898	10.485	-0.228	-0.228	0.000	0.000	0.000	0.000
91	B	93	PHE	0	0.027	0.017	11.234	0.071	0.071	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.027	-0.033	13.087	0.055	0.055	0.000	0.000	0.000	0.000
93	B	95	GLY	0	0.002	-0.004	16.174	0.034	0.034	0.000	0.000	0.000	0.000
94	B	96	LYS	1	0.930	0.950	15.097	0.109	0.109	0.000	0.000	0.000	0.000
95	B	97	MET	0	0.009	0.026	16.986	0.035	0.035	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.006	-0.001	19.018	0.016	0.016	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.834	-0.890	20.175	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	100	SER	0	-0.009	-0.008	20.252	0.015	0.015	0.000	0.000	0.000	0.000
99	B	101	LEU	0	-0.036	-0.014	22.866	0.011	0.011	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.046	0.019	25.003	0.006	0.006	0.000	0.000	0.000	0.000
101	B	103	THR	0	0.000	0.016	25.436	0.006	0.006	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.960	0.984	26.881	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.013	-0.004	28.346	0.004	0.004	0.000	0.000	0.000	0.000
104	B	106	SER	0	0.035	0.004	30.361	0.002	0.002	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.102	-0.063	30.887	0.002	0.002	0.000	0.000	0.000	0.000
106	B	108	LEU	0	-0.082	-0.036	31.544	0.003	0.003	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.053	0.048	34.804	0.001	0.001	0.000	0.000	0.000	0.000
108	B	110	TYR	0	0.007	0.002	33.244	0.000	0.000	0.000	0.000	0.000	0.000
109	B	111	ASN	0	0.041	0.040	35.763	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	112	LEU	0	-0.026	-0.009	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	113	LEU	0	0.019	0.016	32.162	0.000	0.000	0.000	0.000	0.000	0.000
112	B	114	ILE	0	-0.006	-0.016	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	115	GLU	-1	-0.762	-0.873	26.066	-0.086	-0.086	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.008	0.012	26.202	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	117	THR	0	-0.050	-0.031	23.328	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	118	LEU	0	0.037	0.005	26.122	0.001	0.001	0.000	0.000	0.000	0.000
117	B	119	ARG	1	0.915	0.986	20.939	0.154	0.154	0.000	0.000	0.000	0.000
118	B	120	THR	0	-0.016	-0.018	24.676	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.055	0.028	27.911	0.003	0.003	0.000	0.000	0.000	0.000
120	B	122	ASP	-1	-0.892	-0.944	26.436	-0.082	-0.082	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.022	0.003	23.629	0.006	0.006	0.000	0.000	0.000	0.000
122	B	124	PRO	0	0.032	0.024	26.808	0.005	0.005	0.000	0.000	0.000	0.000
123	B	125	LYS	1	0.985	1.015	29.801	0.056	0.056	0.000	0.000	0.000	0.000
124	B	126	LYS	1	0.926	0.948	28.303	0.051	0.051	0.000	0.000	0.000	0.000
125	B	127	THR	0	-0.018	-0.016	27.767	0.003	0.003	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.048	0.007	29.861	0.005	0.005	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.006	0.004	33.126	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	LEU	0	-0.024	-0.011	28.662	0.004	0.004	0.000	0.000	0.000	0.000
129	B	131	LEU	0	-0.040	-0.013	31.201	0.004	0.004	0.000	0.000	0.000	0.000
130	B	132	LYS	1	0.905	0.934	33.986	0.028	0.028	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.023	-0.010	35.368	0.002	0.002	0.000	0.000	0.000	0.000
132	B	134	LYS	1	0.784	0.899	31.548	0.015	0.015	0.000	0.000	0.000	0.000
133	B	135	GLY	0	-0.003	0.015	36.870	0.002	0.002	0.000	0.000	0.000	0.000
134	B	136	TYR	0	-0.071	-0.064	35.118	0.001	0.001	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.849	-0.905	38.881	-0.026	-0.026	0.000	0.000	0.000	0.000
136	B	138	VAL	0	-0.020	-0.023	35.166	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	139	GLN	0	-0.064	-0.054	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	140	LEU	0	-0.031	-0.007	34.422	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	141	ALA	0	-0.002	-0.011	35.749	0.003	0.003	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.021	0.005	35.042	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	143	ILE	0	-0.049	-0.020	33.849	0.003	0.003	0.000	0.000	0.000	0.000
142	B	144	ALA	0	-0.004	-0.008	36.148	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	145	THR	0	0.001	-0.006	37.664	0.002	0.002	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.872	0.938	38.751	0.045	0.045	0.000	0.000	0.000	0.000
145	B	147	PRO	0	-0.003	-0.007	36.008	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	148	GLU	-1	-0.900	-0.931	35.600	-0.074	-0.074	0.000	0.000	0.000	0.000
147	B	149	LEU	0	0.037	0.016	36.261	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	150	SER	0	-0.077	-0.034	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	151	TYR	0	0.013	-0.017	31.824	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	152	LEU	0	0.016	0.024	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	153	SER	0	-0.016	-0.009	33.016	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	154	THR	0	-0.027	-0.036	27.110	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.006	0.007	28.372	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	156	ILE	0	-0.020	0.004	30.462	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.785	0.867	26.580	0.100	0.100	0.000	0.000	0.000	0.000
156	B	158	TYR	0	-0.033	-0.022	22.994	-0.013	-0.013	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.842	-0.918	26.699	-0.119	-0.119	0.000	0.000	0.000	0.000
158	B	160	GLU	-1	-0.872	-0.921	29.008	-0.082	-0.082	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.115	-0.073	22.682	0.000	0.000	0.000	0.000	0.000	0.000
160	B	162	TYR	0	0.021	0.023	23.571	-0.018	-0.018	0.000	0.000	0.000	0.000
161	B	163	ILE	0	-0.029	-0.001	25.498	0.003	0.003	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.077	-0.034	23.319	0.002	0.002	0.000	0.000	0.000	0.000
163	B	165	ASN	0	0.006	0.011	17.970	0.011	0.011	0.000	0.000	0.000	0.000
164	B	166	PRO	0	0.042	0.019	21.697	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	167	ASN	0	-0.042	-0.009	16.455	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	168	GLN	0	-0.016	-0.010	17.294	-0.010	-0.010	0.000	0.000	0.000	0.000
167	B	176	HIS	0	0.124	0.060	23.027	0.001	0.001	0.000	0.000	0.000	0.000
168	B	177	HIS	0	-0.020	-0.014	20.434	0.016	0.016	0.000	0.000	0.000	0.000
169	B	178	ASP	-1	-0.709	-0.866	25.609	-0.096	-0.096	0.000	0.000	0.000	0.000
170	B	179	PHE	0	0.004	0.020	28.245	0.007	0.007	0.000	0.000	0.000	0.000
171	B	180	ILE	0	-0.008	-0.016	26.604	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	181	VAL	0	0.019	0.017	31.081	0.003	0.003	0.000	0.000	0.000	0.000
173	B	182	ASN	0	0.037	0.017	34.445	0.005	0.005	0.000	0.000	0.000	0.000
174	B	183	HIS	0	0.046	0.027	28.936	0.005	0.005	0.000	0.000	0.000	0.000
175	B	184	LEU	0	-0.051	-0.023	32.570	0.002	0.002	0.000	0.000	0.000	0.000
176	B	185	VAL	0	0.030	0.026	34.017	0.003	0.003	0.000	0.000	0.000	0.000
177	B	186	ASP	-1	-0.881	-0.935	35.711	-0.054	-0.054	0.000	0.000	0.000	0.000
178	B	187	ASN	0	-0.085	-0.071	30.898	0.005	0.005	0.000	0.000	0.000	0.000
179	B	188	THR	0	-0.039	-0.026	35.040	0.002	0.002	0.000	0.000	0.000	0.000
180	B	189	ARG	1	0.891	0.932	37.547	0.045	0.045	0.000	0.000	0.000	0.000
181	B	190	LYS	1	0.837	0.910	37.014	0.046	0.046	0.000	0.000	0.000	0.000
182	B	191	LEU	0	-0.056	-0.034	33.235	0.002	0.002	0.000	0.000	0.000	0.000
183	B	192	GLU	-1	-0.793	-0.848	37.738	-0.036	-0.036	0.000	0.000	0.000	0.000
184	B	193	GLU	-1	-0.800	-0.889	41.314	-0.038	-0.038	0.000	0.000	0.000	0.000
185	B	194	LEU	0	-0.105	-0.059	37.251	0.001	0.001	0.000	0.000	0.000	0.000
186	B	195	ALA	0	-0.002	0.003	40.758	0.001	0.001	0.000	0.000	0.000	0.000
187	B	196	ILE	0	-0.078	-0.032	35.446	0.001	0.001	0.000	0.000	0.000	0.000
188	B	197	PHE	0	-0.031	-0.022	34.024	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	198	GLU	-1	-0.822	-0.884	39.829	-0.025	-0.025	0.000	0.000	0.000	0.000
190	B	199	ARG	1	0.832	0.892	41.738	0.029	0.029	0.000	0.000	0.000	0.000
191	B	200	ILE	0	0.018	0.004	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	201	GLN	0	0.043	0.030	40.343	0.000	0.000	0.000	0.000	0.000	0.000
193	B	202	ILE	0	-0.002	0.014	39.818	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	203	TYR	0	-0.059	-0.060	39.353	0.003	0.003	0.000	0.000	0.000	0.000
195	B	204	GLN	0	0.032	0.006	40.142	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	205	ARG	1	0.891	0.919	35.345	0.068	0.068	0.000	0.000	0.000	0.000
197	B	206	ASP	-1	-0.855	-0.880	40.603	-0.041	-0.041	0.000	0.000	0.000	0.000
198	B	207	ARG	1	0.846	0.898	41.195	0.040	0.040	0.000	0.000	0.000	0.000
199	B	208	SER	0	0.014	0.006	42.978	0.002	0.002	0.000	0.000	0.000	0.000
200	B	209	CYS	0	-0.071	-0.038	43.759	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	210	VAL	0	0.002	0.005	44.696	0.002	0.002	0.000	0.000	0.000	0.000
202	B	211	TYR	0	0.005	-0.007	43.648	0.001	0.001	0.000	0.000	0.000	0.000
203	B	212	ASP	-1	-0.717	-0.846	44.621	-0.032	-0.032	0.000	0.000	0.000	0.000
204	B	213	SER	0	-0.019	0.004	44.449	0.002	0.002	0.000	0.000	0.000	0.000
205	B	214	LYS	1	0.902	0.957	46.452	0.024	0.024	0.000	0.000	0.000	0.000
206	B	215	GLU	-1	-0.936	-0.959	48.737	-0.023	-0.023	0.000	0.000	0.000	0.000
207	B	216	ASN	0	-0.045	-0.022	48.747	0.000	0.000	0.000	0.000	0.000	0.000
208	B	217	THR	0	0.033	0.007	50.209	0.000	0.000	0.000	0.000	0.000	0.000
209	B	218	THR	0	0.004	0.006	49.436	0.000	0.000	0.000	0.000	0.000	0.000
210	B	219	SER	0	-0.026	-0.022	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	220	ALA	0	0.025	-0.014	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	221	ALA	0	-0.027	-0.026	41.104	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	222	ASP	-1	-0.818	-0.905	42.056	-0.039	-0.039	0.000	0.000	0.000	0.000
214	B	223	VAL	0	0.040	0.018	44.879	0.000	0.000	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.031	-0.006	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	225	GLN	0	0.007	0.005	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	226	GLU	-1	-0.916	-0.943	43.213	-0.036	-0.036	0.000	0.000	0.000	0.000
218	B	227	LEU	0	-0.003	-0.001	42.386	0.000	0.000	0.000	0.000	0.000	0.000
219	B	228	PHE	0	-0.090	-0.049	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	229	PHE	0	-0.051	-0.049	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	230	GLY	0	0.060	0.060	44.326	0.002	0.002	0.000	0.000	0.000	0.000
222	B	231	GLU	-1	-0.937	-0.965	46.510	-0.038	-0.038	0.000	0.000	0.000	0.000
223	B	232	TRP	0	-0.021	-0.025	41.524	0.000	0.000	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.007	-0.029	46.739	0.002	0.002	0.000	0.000	0.000	0.000
225	B	234	GLN	0	-0.008	-0.023	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	235	VAL	0	0.043	0.008	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	236	GLU	-1	-0.790	-0.868	43.357	-0.049	-0.049	0.000	0.000	0.000	0.000
228	B	237	LYS	1	0.948	0.964	44.311	0.036	0.036	0.000	0.000	0.000	0.000
229	B	238	GLU	-1	-0.921	-0.940	46.307	-0.040	-0.040	0.000	0.000	0.000	0.000
230	B	239	MET	0	-0.053	-0.040	41.409	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	240	LEU	0	0.002	-0.003	40.759	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	241	GLN	0	0.025	0.024	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	242	VAL	0	-0.018	-0.006	40.957	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	243	GLY	0	-0.001	0.000	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.888	-0.943	38.738	-0.055	-0.055	0.000	0.000	0.000	0.000
236	B	245	LYS	1	0.920	0.954	40.917	0.045	0.045	0.000	0.000	0.000	0.000
237	B	246	ARG	1	0.799	0.870	37.500	0.056	0.056	0.000	0.000	0.000	0.000
238	B	247	LEU	0	0.061	0.029	33.429	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	248	ASN	0	0.009	-0.009	36.322	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	249	GLU	-1	-0.833	-0.875	38.831	-0.053	-0.053	0.000	0.000	0.000	0.000
241	B	250	LEU	0	-0.052	-0.029	32.878	0.000	0.000	0.000	0.000	0.000	0.000
242	B	251	LEU	0	-0.019	0.013	33.692	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	252	GLU	-1	-0.987	-0.987	35.684	-0.059	-0.059	0.000	0.000	0.000	0.000
244	B	253	LYS	1	0.825	0.914	31.879	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ILE)