FMO DATABASE

FMODB ID: 85G1Y

Calculation Name: 1R88-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R88

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQN7

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	OptH
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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3412809.454945
FMO2-HF: Nuclear repulsion	3313606.235802
FMO2-HF: Total energy	-99203.219142
FMO2-MP2: Total energy	-99488.992674

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

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.
-1.635	0.372	-0.024	-0.991	-0.992	0.001

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.016

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	35	PRO	0	-0.023	-0.003	3.823	-1.524	0.374	-0.024	-0.965	-0.909	0.001
4	A	36	TYR	0	-0.005	0.000	5.714	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.809	-0.895	8.603	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	38	ASN	0	0.000	-0.011	10.034	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	39	LEU	0	-0.025	-0.004	13.152	0.036	0.036	0.000	0.000	0.000	0.000
8	A	40	MET	0	0.032	0.016	16.595	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	41	VAL	0	-0.020	-0.001	19.422	0.011	0.011	0.000	0.000	0.000	0.000
10	A	42	PRO	0	0.037	0.021	21.948	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	43	SER	0	-0.027	-0.017	25.582	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	44	PRO	0	-0.019	-0.027	27.309	0.003	0.003	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.046	-0.037	30.647	0.004	0.004	0.000	0.000	0.000	0.000
14	A	46	MET	0	-0.074	-0.015	25.284	0.001	0.001	0.000	0.000	0.000	0.000
15	A	47	GLY	0	-0.032	0.004	30.073	0.001	0.001	0.000	0.000	0.000	0.000
16	A	48	ARG	1	0.865	0.927	24.038	0.088	0.088	0.000	0.000	0.000	0.000
17	A	49	ASP	-1	-0.867	-0.929	22.629	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	50	ILE	0	-0.067	-0.033	19.962	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	51	PRO	0	0.060	0.021	16.612	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.057	-0.024	15.816	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	53	ALA	0	-0.014	0.010	10.336	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	54	PHE	0	0.015	-0.010	12.043	0.008	0.008	0.000	0.000	0.000	0.000
23	A	55	LEU	0	0.000	0.004	7.976	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	56	ALA	0	0.021	0.010	11.371	0.026	0.026	0.000	0.000	0.000	0.000
25	A	57	GLY	0	0.008	-0.007	13.416	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	58	GLY	0	-0.019	-0.006	15.243	0.017	0.017	0.000	0.000	0.000	0.000
27	A	59	PRO	0	0.039	0.027	18.989	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	60	HIS	1	0.905	0.969	21.098	0.097	0.097	0.000	0.000	0.000	0.000
29	A	61	ALA	0	0.027	0.014	17.888	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	62	VAL	0	0.023	0.016	15.294	0.015	0.015	0.000	0.000	0.000	0.000
31	A	63	TYR	0	-0.001	-0.019	16.570	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.028	-0.020	12.918	0.006	0.006	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.031	-0.014	16.959	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.711	-0.880	17.021	-0.196	-0.196	0.000	0.000	0.000	0.000
35	A	67	ALA	0	0.016	0.005	18.837	0.014	0.014	0.000	0.000	0.000	0.000
36	A	68	PHE	0	-0.024	-0.033	21.339	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	69	ASN	0	-0.021	-0.013	21.507	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	70	ALA	0	-0.021	-0.006	19.202	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	71	GLY	0	0.040	0.031	16.335	0.010	0.010	0.000	0.000	0.000	0.000
40	A	72	PRO	0	-0.026	-0.031	17.417	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.884	-0.942	15.986	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	74	VAL	0	-0.021	-0.021	10.097	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	75	SER	0	0.001	0.014	13.021	0.006	0.006	0.000	0.000	0.000	0.000
44	A	76	ASN	0	0.035	-0.002	12.100	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	77	TRP	0	-0.006	-0.013	12.579	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	78	VAL	0	-0.066	-0.027	6.912	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	79	THR	0	-0.009	-0.006	7.605	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	80	ALA	0	0.018	0.012	9.215	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	81	GLY	0	-0.015	-0.008	11.557	0.022	0.022	0.000	0.000	0.000	0.000
50	A	82	ASN	0	-0.008	0.000	6.231	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	83	ALA	0	0.045	0.015	8.047	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	84	MET	0	-0.004	-0.005	5.171	0.029	0.029	0.000	0.000	0.000	0.000
53	A	85	ASN	0	-0.043	-0.020	3.727	0.012	0.121	0.000	-0.026	-0.083	0.000
54	A	86	THR	0	-0.010	0.006	5.579	0.091	0.091	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.017	-0.026	9.212	0.060	0.060	0.000	0.000	0.000	0.000
56	A	88	ALA	0	0.019	0.026	7.540	0.056	0.056	0.000	0.000	0.000	0.000
57	A	89	GLY	0	-0.020	-0.012	9.436	0.046	0.046	0.000	0.000	0.000	0.000
58	A	90	LYS	1	0.928	0.969	12.249	0.277	0.277	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.047	-0.021	14.958	0.025	0.025	0.000	0.000	0.000	0.000
60	A	92	ILE	0	-0.005	0.003	15.216	0.022	0.022	0.000	0.000	0.000	0.000
61	A	93	SER	0	0.008	-0.010	14.616	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	94	VAL	0	-0.015	-0.006	10.990	0.008	0.008	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.015	0.012	13.524	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	96	ALA	0	-0.005	-0.002	12.744	0.011	0.011	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.008	0.003	14.724	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	98	ALA	0	-0.024	-0.002	15.695	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	99	GLY	0	0.055	0.016	17.635	0.015	0.015	0.000	0.000	0.000	0.000
68	A	100	GLY	0	-0.011	-0.008	20.782	0.012	0.012	0.000	0.000	0.000	0.000
69	A	101	ALA	0	-0.027	0.033	22.602	0.003	0.003	0.000	0.000	0.000	0.000
70	A	102	TYR	0	0.031	-0.001	23.820	0.007	0.007	0.000	0.000	0.000	0.000
71	A	103	SER	0	0.013	-0.019	25.171	0.007	0.007	0.000	0.000	0.000	0.000
72	A	104	MET	0	0.003	-0.006	27.311	0.003	0.003	0.000	0.000	0.000	0.000
73	A	105	TYR	0	-0.002	-0.003	20.126	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	106	THR	0	0.015	0.018	26.481	0.003	0.003	0.000	0.000	0.000	0.000
75	A	107	ASN	0	0.009	-0.003	30.081	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	108	TRP	0	-0.066	-0.033	30.569	0.003	0.003	0.000	0.000	0.000	0.000
77	A	109	GLU	-1	-0.832	-0.917	34.510	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	110	GLN	0	-0.037	-0.019	37.519	0.002	0.002	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.820	-0.891	32.331	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	112	GLY	0	0.032	0.021	33.600	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	113	SER	0	-0.044	-0.029	29.475	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	114	LYS	1	0.870	0.934	28.254	0.065	0.065	0.000	0.000	0.000	0.000
83	A	115	GLN	0	-0.024	-0.034	29.140	0.004	0.004	0.000	0.000	0.000	0.000
84	A	116	TRP	0	0.054	0.018	21.531	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.846	-0.903	26.958	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	118	THR	0	0.014	0.020	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	119	PHE	0	0.034	0.020	21.510	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.029	-0.021	22.024	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	121	SER	0	-0.041	-0.039	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	122	ALA	0	0.002	0.002	28.030	0.003	0.003	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.731	-0.862	27.055	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	124	LEU	0	-0.018	0.004	19.824	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	125	PRO	0	-0.035	-0.016	23.470	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.836	-0.916	24.794	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	127	TRP	0	0.009	0.006	19.755	0.000	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.009	-0.014	18.761	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ALA	0	-0.018	0.005	22.572	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	ALA	0	-0.049	-0.020	25.596	0.005	0.005	0.000	0.000	0.000	0.000
99	A	131	ASN	0	-0.078	-0.038	22.989	0.011	0.011	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.770	0.867	17.386	0.094	0.094	0.000	0.000	0.000	0.000
101	A	133	GLY	0	0.016	0.028	21.141	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.073	-0.022	18.960	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	135	ALA	0	-0.015	-0.015	23.097	0.009	0.009	0.000	0.000	0.000	0.000
104	A	136	PRO	0	0.048	0.028	25.319	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	137	GLY	0	0.060	0.018	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	138	GLY	0	-0.038	-0.018	26.295	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	139	HIS	0	-0.014	0.014	22.185	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	140	ALA	0	0.005	-0.004	20.227	0.007	0.007	0.000	0.000	0.000	0.000
109	A	141	ALA	0	-0.005	0.022	21.004	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	142	VAL	0	0.011	-0.008	18.287	0.009	0.009	0.000	0.000	0.000	0.000
111	A	143	GLY	0	0.035	0.017	19.248	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	144	ALA	0	-0.001	0.012	19.674	0.007	0.007	0.000	0.000	0.000	0.000
113	A	145	ALA	0	0.028	0.020	21.384	0.000	0.000	0.000	0.000	0.000	0.000
114	A	146	GLN	0	0.002	-0.011	22.478	0.014	0.014	0.000	0.000	0.000	0.000
115	A	147	GLY	0	0.036	0.014	21.952	0.004	0.004	0.000	0.000	0.000	0.000
116	A	148	GLY	0	-0.030	0.001	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.092	-0.067	24.630	0.005	0.005	0.000	0.000	0.000	0.000
118	A	150	GLY	0	0.025	0.002	25.679	0.004	0.004	0.000	0.000	0.000	0.000
119	A	151	ALA	0	-0.009	-0.002	23.056	0.003	0.003	0.000	0.000	0.000	0.000
120	A	152	MET	0	-0.004	-0.004	25.091	0.005	0.005	0.000	0.000	0.000	0.000
121	A	153	ALA	0	-0.014	-0.008	28.394	0.005	0.005	0.000	0.000	0.000	0.000
122	A	154	LEU	0	0.001	-0.001	24.899	0.004	0.004	0.000	0.000	0.000	0.000
123	A	155	ALA	0	0.008	0.001	27.673	0.003	0.003	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.049	-0.019	29.423	0.004	0.004	0.000	0.000	0.000	0.000
125	A	157	PHE	0	-0.045	-0.025	32.603	0.004	0.004	0.000	0.000	0.000	0.000
126	A	158	HIS	1	0.827	0.916	30.160	0.069	0.069	0.000	0.000	0.000	0.000
127	A	159	PRO	0	0.053	0.033	30.430	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.914	-0.959	31.080	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.814	0.911	27.298	0.068	0.068	0.000	0.000	0.000	0.000
130	A	162	PHE	0	-0.027	-0.023	23.030	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	163	GLY	0	0.035	0.027	26.432	0.006	0.006	0.000	0.000	0.000	0.000
132	A	164	PHE	0	-0.041	-0.030	21.876	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.029	0.016	24.587	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	166	GLY	0	0.002	0.000	22.379	0.005	0.005	0.000	0.000	0.000	0.000
135	A	167	SER	0	-0.040	-0.024	22.886	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	168	MET	0	-0.020	0.010	17.307	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.042	-0.004	23.096	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	170	GLY	0	0.036	0.022	25.665	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	PHE	0	-0.020	-0.007	27.064	0.005	0.005	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.014	-0.019	28.119	0.001	0.001	0.000	0.000	0.000	0.000
141	A	173	TYR	0	-0.023	-0.016	31.707	0.003	0.003	0.000	0.000	0.000	0.000
142	A	174	PRO	0	0.018	0.016	33.366	0.002	0.002	0.000	0.000	0.000	0.000
143	A	175	SER	0	-0.067	-0.064	35.400	0.003	0.003	0.000	0.000	0.000	0.000
144	A	176	ASN	0	-0.010	-0.002	38.467	0.005	0.005	0.000	0.000	0.000	0.000
145	A	177	THR	0	-0.028	-0.021	40.216	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	THR	0	-0.004	-0.005	39.611	0.001	0.001	0.000	0.000	0.000	0.000
147	A	179	THR	0	-0.013	-0.008	34.998	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	ASN	0	-0.043	-0.012	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.032	0.018	38.261	0.000	0.000	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.009	-0.001	35.881	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	ILE	0	-0.013	-0.014	32.551	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	ALA	0	0.017	0.011	34.122	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	ALA	0	-0.017	-0.003	36.402	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	GLY	0	0.036	0.013	32.888	0.000	0.000	0.000	0.000	0.000	0.000
155	A	187	MET	0	-0.037	-0.028	30.181	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	188	GLN	0	0.001	0.014	32.375	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	189	GLN	0	-0.043	-0.011	32.998	0.001	0.001	0.000	0.000	0.000	0.000
158	A	190	PHE	0	-0.042	-0.034	28.407	0.000	0.000	0.000	0.000	0.000	0.000
159	A	191	GLY	0	0.008	0.000	29.122	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	192	GLY	0	-0.022	0.019	30.048	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	VAL	0	-0.066	-0.034	31.436	0.002	0.002	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.849	-0.935	34.194	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	195	THR	0	0.031	0.001	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	196	ASN	0	-0.018	-0.016	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.008	-0.001	38.065	0.002	0.002	0.000	0.000	0.000	0.000
166	A	198	MET	0	-0.032	0.005	32.927	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	199	TRP	0	-0.009	-0.024	32.673	0.001	0.001	0.000	0.000	0.000	0.000
168	A	200	GLY	0	0.068	0.036	38.409	0.002	0.002	0.000	0.000	0.000	0.000
169	A	201	ALA	0	0.002	-0.004	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	202	PRO	0	0.047	0.024	41.213	0.001	0.001	0.000	0.000	0.000	0.000
171	A	203	GLN	0	-0.023	-0.020	43.013	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.036	-0.015	45.273	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	GLY	0	-0.008	0.004	44.837	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	ARG	1	0.850	0.916	41.329	0.038	0.038	0.000	0.000	0.000	0.000
175	A	207	TRP	0	0.042	0.014	36.070	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.969	0.973	38.198	0.037	0.037	0.000	0.000	0.000	0.000
177	A	209	TRP	0	-0.005	-0.008	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	210	HIS	1	0.934	0.996	34.330	0.054	0.054	0.000	0.000	0.000	0.000
179	A	211	ASP	-1	-0.699	-0.827	34.246	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	212	PRO	0	0.058	0.020	31.480	0.003	0.003	0.000	0.000	0.000	0.000
181	A	213	TRP	0	0.038	0.020	34.450	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	VAL	0	-0.073	-0.037	36.672	0.003	0.003	0.000	0.000	0.000	0.000
183	A	215	HIS	0	-0.034	-0.011	37.196	0.003	0.003	0.000	0.000	0.000	0.000
184	A	216	ALA	0	0.048	0.029	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	217	SER	0	-0.019	-0.021	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	LEU	0	0.009	0.013	36.516	0.001	0.001	0.000	0.000	0.000	0.000
187	A	219	LEU	0	0.000	-0.003	31.082	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	220	ALA	0	-0.045	-0.018	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	GLN	0	-0.029	-0.016	36.881	0.001	0.001	0.000	0.000	0.000	0.000
190	A	222	ASN	0	-0.011	0.005	34.577	0.003	0.003	0.000	0.000	0.000	0.000
191	A	223	ASN	0	-0.020	-0.006	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	224	THR	0	0.014	0.017	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	ARG	1	0.804	0.912	26.324	0.081	0.081	0.000	0.000	0.000	0.000
194	A	226	VAL	0	-0.019	0.002	27.232	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	227	TRP	0	0.012	0.007	22.441	0.002	0.002	0.000	0.000	0.000	0.000
196	A	228	VAL	0	-0.026	-0.022	25.441	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	229	TRP	0	-0.004	0.006	23.096	0.000	0.000	0.000	0.000	0.000	0.000
198	A	230	SER	0	0.030	-0.022	25.566	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	231	PRO	0	0.029	0.042	25.633	0.005	0.005	0.000	0.000	0.000	0.000
200	A	232	THR	0	-0.054	-0.032	28.468	0.002	0.002	0.000	0.000	0.000	0.000
201	A	233	ASN	0	-0.049	-0.048	28.356	0.004	0.004	0.000	0.000	0.000	0.000
202	A	234	PRO	0	0.024	0.003	30.041	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	235	GLY	0	0.004	0.018	28.670	0.000	0.000	0.000	0.000	0.000	0.000
204	A	236	ALA	0	0.029	0.003	25.570	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	237	SER	0	-0.081	-0.064	21.972	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	ASP	-1	-0.833	-0.908	21.501	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	239	PRO	0	-0.011	-0.020	23.714	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	240	ALA	0	0.034	0.022	24.668	0.002	0.002	0.000	0.000	0.000	0.000
209	A	241	ALA	0	0.010	0.023	21.965	0.000	0.000	0.000	0.000	0.000	0.000
210	A	242	MET	0	-0.033	-0.024	23.692	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.027	-0.004	26.794	0.006	0.006	0.000	0.000	0.000	0.000
212	A	244	GLY	0	0.013	0.006	29.143	0.005	0.005	0.000	0.000	0.000	0.000
213	A	245	GLN	0	-0.035	-0.015	30.673	0.005	0.005	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.048	0.013	28.708	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	247	ALA	0	0.001	-0.018	30.295	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.782	-0.876	33.554	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	249	ALA	0	0.003	0.019	28.746	0.001	0.001	0.000	0.000	0.000	0.000
218	A	250	MET	0	-0.024	0.020	30.876	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.012	0.001	31.850	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	ASN	0	0.004	-0.030	32.503	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	253	SER	0	0.026	0.020	29.626	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	254	ARG	1	0.930	0.980	31.877	0.054	0.054	0.000	0.000	0.000	0.000
223	A	255	MET	0	-0.030	-0.024	34.706	0.003	0.003	0.000	0.000	0.000	0.000
224	A	256	PHE	0	0.033	0.015	31.458	0.002	0.002	0.000	0.000	0.000	0.000
225	A	257	TYR	0	-0.027	-0.004	33.409	0.001	0.001	0.000	0.000	0.000	0.000
226	A	258	ASN	0	-0.022	-0.023	34.956	0.001	0.001	0.000	0.000	0.000	0.000
227	A	259	GLN	0	-0.008	0.007	37.872	0.003	0.003	0.000	0.000	0.000	0.000
228	A	260	TYR	0	0.033	0.016	33.467	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.914	0.955	34.190	0.054	0.054	0.000	0.000	0.000	0.000
230	A	262	SER	0	-0.012	0.001	38.991	0.002	0.002	0.000	0.000	0.000	0.000
231	A	263	VAL	0	-0.058	-0.015	39.400	0.002	0.002	0.000	0.000	0.000	0.000
232	A	264	GLY	0	0.005	0.009	41.284	0.000	0.000	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.016	0.000	36.845	0.000	0.000	0.000	0.000	0.000	0.000
234	A	266	HIS	0	-0.101	-0.057	36.406	0.000	0.000	0.000	0.000	0.000	0.000
235	A	267	ASN	0	0.023	0.015	30.702	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.009	-0.018	30.210	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	269	HIS	0	-0.052	-0.014	25.513	0.007	0.007	0.000	0.000	0.000	0.000
238	A	270	PHE	0	-0.010	-0.021	28.041	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	271	ASP	-1	-0.884	-0.936	25.760	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	272	PHE	0	-0.053	-0.033	27.990	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	273	PRO	0	0.014	0.035	25.943	0.006	0.006	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.042	0.014	29.203	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	SER	0	-0.032	-0.013	27.876	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	276	GLY	0	0.071	0.020	24.593	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	277	ASP	-1	-0.810	-0.876	22.255	-0.101	-0.101	0.000	0.000	0.000	0.000
246	A	278	ASN	0	-0.017	-0.018	23.207	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.085	0.025	21.084	0.003	0.003	0.000	0.000	0.000	0.000
248	A	280	TRP	0	0.048	0.005	15.163	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	281	GLY	0	-0.002	0.010	16.153	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	282	SER	0	-0.050	-0.026	17.770	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	TRP	0	-0.010	-0.021	17.207	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	284	ALA	0	0.041	0.025	12.357	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	285	PRO	0	-0.016	-0.004	13.856	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	286	GLN	0	0.024	0.008	15.502	0.009	0.009	0.000	0.000	0.000	0.000
255	A	287	LEU	0	0.022	0.013	11.947	0.007	0.007	0.000	0.000	0.000	0.000
256	A	288	GLY	0	0.026	-0.001	14.255	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	289	ALA	0	-0.050	-0.017	14.850	0.010	0.010	0.000	0.000	0.000	0.000
258	A	290	MET	0	0.024	0.019	18.287	0.009	0.009	0.000	0.000	0.000	0.000
259	A	291	SER	0	-0.054	-0.019	15.142	0.005	0.005	0.000	0.000	0.000	0.000
260	A	292	GLY	0	-0.012	-0.014	17.088	0.003	0.003	0.000	0.000	0.000	0.000
261	A	293	ASP	-1	-0.792	-0.899	19.717	-0.085	-0.085	0.000	0.000	0.000	0.000
262	A	294	ILE	0	0.004	0.010	17.410	0.004	0.004	0.000	0.000	0.000	0.000
263	A	295	VAL	0	-0.024	-0.019	17.309	0.007	0.007	0.000	0.000	0.000	0.000
264	A	296	GLY	0	-0.024	-0.012	20.227	0.008	0.008	0.000	0.000	0.000	0.000
265	A	297	ALA	0	-0.027	-0.002	23.490	0.008	0.008	0.000	0.000	0.000	0.000
266	A	298	ILE	0	-0.020	-0.006	19.334	0.005	0.005	0.000	0.000	0.000	0.000
267	A	299	ARG	1	0.877	0.958	19.289	0.120	0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)