FMO DATABASE

FMODB ID: N9ZRQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3414663.720453
FMO2-HF: Nuclear repulsion	3315460.118141
FMO2-HF: Total energy	-99203.602312
FMO2-MP2: Total energy	-99489.447805

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.
0.104	1.949	-0.024	-0.908	-0.913	0

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 : -0.020 / q_NPA : -0.017

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].
3	A	35	PRO	0	-0.020	-0.005	3.823	0.023	1.788	-0.023	-0.892	-0.850
4	A	36	TYR	0	-0.038	-0.017	5.769	-0.412	-0.412	0.000	0.000	0.000
5	A	37	GLU	-1	-0.774	-0.851	8.665	0.341	0.341	0.000	0.000	0.000
6	A	38	ASN	0	0.010	-0.007	9.707	-0.035	-0.035	0.000	0.000	0.000
7	A	39	LEU	0	-0.015	0.006	13.190	-0.033	-0.033	0.000	0.000	0.000
8	A	40	MET	0	0.032	0.018	16.640	0.024	0.024	0.000	0.000	0.000
9	A	41	VAL	0	-0.020	-0.002	19.486	-0.018	-0.018	0.000	0.000	0.000
10	A	42	PRO	0	0.033	0.020	21.992	-0.002	-0.002	0.000	0.000	0.000
11	A	43	SER	0	-0.042	-0.037	25.624	-0.006	-0.006	0.000	0.000	0.000
12	A	44	PRO	0	-0.019	-0.028	27.349	-0.001	-0.001	0.000	0.000	0.000
13	A	45	SER	0	-0.054	-0.052	30.617	-0.005	-0.005	0.000	0.000	0.000
14	A	46	MET	0	-0.056	-0.009	25.177	-0.003	-0.003	0.000	0.000	0.000
15	A	47	GLY	0	-0.030	0.002	30.103	0.001	0.001	0.000	0.000	0.000
16	A	48	ARG	1	0.835	0.910	24.481	-0.126	-0.126	0.000	0.000	0.000
17	A	49	ASP	-1	-0.868	-0.932	22.776	0.144	0.144	0.000	0.000	0.000
18	A	50	ILE	0	-0.064	-0.032	19.989	0.006	0.006	0.000	0.000	0.000
19	A	51	PRO	0	0.058	0.021	16.561	0.005	0.005	0.000	0.000	0.000
20	A	52	VAL	0	-0.065	-0.031	15.922	-0.018	-0.018	0.000	0.000	0.000
21	A	53	ALA	0	-0.009	0.012	10.402	0.026	0.026	0.000	0.000	0.000
22	A	54	PHE	0	0.017	-0.011	12.087	-0.071	-0.071	0.000	0.000	0.000
23	A	55	LEU	0	-0.004	0.003	7.959	0.043	0.043	0.000	0.000	0.000
24	A	56	ALA	0	0.019	0.011	11.444	-0.041	-0.041	0.000	0.000	0.000
25	A	57	GLY	0	0.005	-0.011	13.506	-0.042	-0.042	0.000	0.000	0.000
26	A	58	GLY	0	-0.019	-0.005	15.332	-0.020	-0.020	0.000	0.000	0.000
27	A	59	PRO	0	0.035	0.027	19.076	0.015	0.015	0.000	0.000	0.000
28	A	60	HIS	1	0.915	0.968	21.197	0.012	0.012	0.000	0.000	0.000
29	A	61	ALA	0	0.023	0.012	18.030	-0.009	-0.009	0.000	0.000	0.000
30	A	62	VAL	0	0.025	0.013	15.362	-0.006	-0.006	0.000	0.000	0.000
31	A	63	TYR	0	0.004	-0.016	16.623	0.019	0.019	0.000	0.000	0.000
32	A	64	LEU	0	-0.033	-0.021	12.920	-0.013	-0.013	0.000	0.000	0.000
33	A	65	LEU	0	-0.013	-0.006	16.999	0.023	0.023	0.000	0.000	0.000
34	A	66	ASP	-1	-0.704	-0.856	16.782	0.175	0.175	0.000	0.000	0.000
35	A	67	ALA	0	0.030	0.018	18.853	-0.016	-0.016	0.000	0.000	0.000
36	A	68	PHE	0	-0.023	-0.034	21.345	0.009	0.009	0.000	0.000	0.000
37	A	69	ASN	0	-0.011	-0.015	21.533	0.003	0.003	0.000	0.000	0.000
38	A	70	ALA	0	-0.012	0.001	19.204	0.011	0.011	0.000	0.000	0.000
39	A	71	GLY	0	0.041	0.029	16.330	-0.003	-0.003	0.000	0.000	0.000
40	A	72	PRO	0	-0.033	-0.033	17.412	0.000	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.880	-0.939	15.887	0.270	0.270	0.000	0.000	0.000
42	A	74	VAL	0	-0.015	-0.019	10.086	0.038	0.038	0.000	0.000	0.000
43	A	75	SER	0	-0.017	0.005	13.242	-0.038	-0.038	0.000	0.000	0.000
44	A	76	ASN	0	-0.001	-0.035	12.105	0.073	0.073	0.000	0.000	0.000
45	A	77	TRP	0	-0.017	-0.031	12.576	-0.011	-0.011	0.000	0.000	0.000
46	A	78	VAL	0	-0.061	-0.027	7.016	-0.036	-0.036	0.000	0.000	0.000
47	A	79	THR	0	-0.006	-0.002	7.605	0.041	0.041	0.000	0.000	0.000
48	A	80	ALA	0	0.015	0.011	9.243	-0.039	-0.039	0.000	0.000	0.000
49	A	81	GLY	0	-0.013	-0.008	11.511	-0.049	-0.049	0.000	0.000	0.000
50	A	82	ASN	0	-0.024	-0.011	6.211	-0.016	-0.016	0.000	0.000	0.000
51	A	83	ALA	0	0.055	0.034	8.052	-0.099	-0.099	0.000	0.000	0.000
52	A	84	MET	0	-0.002	-0.006	5.231	-0.125	-0.125	0.000	0.000	0.000
53	A	85	ASN	0	-0.020	-0.005	4.055	-0.133	-0.053	-0.001	-0.016	-0.063
54	A	86	THR	0	-0.027	-0.011	5.618	-0.063	-0.063	0.000	0.000	0.000
55	A	87	LEU	0	-0.007	-0.025	9.245	-0.015	-0.015	0.000	0.000	0.000
56	A	88	ALA	0	0.017	0.027	7.614	0.028	0.028	0.000	0.000	0.000
57	A	89	GLY	0	-0.018	-0.012	9.515	-0.023	-0.023	0.000	0.000	0.000
58	A	90	LYS	1	0.934	0.977	12.265	0.240	0.240	0.000	0.000	0.000
59	A	91	GLY	0	-0.013	-0.001	15.035	0.024	0.024	0.000	0.000	0.000
60	A	92	ILE	0	-0.007	0.000	15.296	0.016	0.016	0.000	0.000	0.000
61	A	93	SER	0	0.013	-0.007	14.696	-0.017	-0.017	0.000	0.000	0.000
62	A	94	VAL	0	-0.019	-0.006	11.015	-0.008	-0.008	0.000	0.000	0.000
63	A	95	VAL	0	0.012	0.012	13.589	0.039	0.039	0.000	0.000	0.000
64	A	96	ALA	0	0.002	0.000	12.736	-0.022	-0.022	0.000	0.000	0.000
65	A	97	PRO	0	-0.012	0.003	14.761	0.042	0.042	0.000	0.000	0.000
66	A	98	ALA	0	-0.017	-0.001	15.677	-0.008	-0.008	0.000	0.000	0.000
67	A	99	GLY	0	0.063	0.019	17.655	-0.016	-0.016	0.000	0.000	0.000
68	A	100	GLY	0	-0.007	-0.004	20.799	-0.015	-0.015	0.000	0.000	0.000
69	A	101	ALA	0	-0.029	0.018	22.579	-0.012	-0.012	0.000	0.000	0.000
70	A	102	TYR	0	0.000	-0.008	23.825	-0.005	-0.005	0.000	0.000	0.000
71	A	103	SER	0	0.026	-0.008	25.229	-0.006	-0.006	0.000	0.000	0.000
72	A	104	MET	0	-0.010	-0.006	27.343	-0.005	-0.005	0.000	0.000	0.000
73	A	105	TYR	0	-0.003	-0.002	19.845	-0.006	-0.006	0.000	0.000	0.000
74	A	106	THR	0	0.008	0.013	26.509	-0.006	-0.006	0.000	0.000	0.000
75	A	107	ASN	0	0.012	-0.002	30.112	0.010	0.010	0.000	0.000	0.000
76	A	108	TRP	0	-0.057	-0.036	30.592	-0.004	-0.004	0.000	0.000	0.000
77	A	109	GLU	-1	-0.797	-0.867	34.534	0.040	0.040	0.000	0.000	0.000
78	A	110	GLN	0	-0.042	-0.019	37.518	-0.001	-0.001	0.000	0.000	0.000
79	A	111	ASP	-1	-0.801	-0.881	32.224	0.081	0.081	0.000	0.000	0.000
80	A	112	GLY	0	0.034	0.020	33.622	0.001	0.001	0.000	0.000	0.000
81	A	113	SER	0	-0.054	-0.034	29.633	0.005	0.005	0.000	0.000	0.000
82	A	114	LYS	1	0.872	0.945	28.413	-0.074	-0.074	0.000	0.000	0.000
83	A	115	GLN	0	-0.046	-0.049	29.164	-0.009	-0.009	0.000	0.000	0.000
84	A	116	TRP	0	0.057	0.016	21.912	0.001	0.001	0.000	0.000	0.000
85	A	117	ASP	-1	-0.829	-0.886	26.998	0.051	0.051	0.000	0.000	0.000
86	A	118	THR	0	0.027	0.032	29.349	-0.003	-0.003	0.000	0.000	0.000
87	A	119	PHE	0	0.034	0.019	21.546	0.000	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.029	-0.017	22.075	0.003	0.003	0.000	0.000	0.000
89	A	121	SER	0	-0.041	-0.043	25.146	-0.005	-0.005	0.000	0.000	0.000
90	A	122	ALA	0	0.003	0.001	28.083	-0.006	-0.006	0.000	0.000	0.000
91	A	123	GLU	-1	-0.732	-0.830	26.993	0.087	0.087	0.000	0.000	0.000
92	A	124	LEU	0	-0.014	0.005	19.893	0.003	0.003	0.000	0.000	0.000
93	A	125	PRO	0	-0.029	-0.013	23.530	0.003	0.003	0.000	0.000	0.000
94	A	126	ASP	-1	-0.803	-0.879	24.856	0.047	0.047	0.000	0.000	0.000
95	A	127	TRP	0	0.025	0.017	19.841	0.001	0.001	0.000	0.000	0.000
96	A	128	LEU	0	0.016	-0.008	18.839	0.002	0.002	0.000	0.000	0.000
97	A	129	ALA	0	-0.018	0.006	22.638	-0.005	-0.005	0.000	0.000	0.000
98	A	130	ALA	0	-0.051	-0.021	25.665	-0.005	-0.005	0.000	0.000	0.000
99	A	131	ASN	0	-0.088	-0.045	23.084	-0.001	-0.001	0.000	0.000	0.000
100	A	132	ARG	1	0.743	0.825	17.554	-0.150	-0.150	0.000	0.000	0.000
101	A	133	GLY	0	0.010	0.026	21.214	-0.008	-0.008	0.000	0.000	0.000
102	A	134	LEU	0	-0.068	-0.019	19.072	-0.011	-0.011	0.000	0.000	0.000
103	A	135	ALA	0	-0.024	-0.020	23.171	0.000	0.000	0.000	0.000	0.000
104	A	136	PRO	0	0.044	0.018	25.389	0.005	0.005	0.000	0.000	0.000
105	A	137	GLY	0	0.071	0.026	27.468	0.005	0.005	0.000	0.000	0.000
106	A	138	GLY	0	-0.044	-0.022	26.367	-0.003	-0.003	0.000	0.000	0.000
107	A	139	HIS	0	-0.006	0.022	22.281	-0.010	-0.010	0.000	0.000	0.000
108	A	140	ALA	0	0.003	-0.006	20.283	-0.004	-0.004	0.000	0.000	0.000
109	A	141	ALA	0	-0.008	0.020	21.054	0.011	0.011	0.000	0.000	0.000
110	A	142	VAL	0	0.009	-0.011	18.354	-0.011	-0.011	0.000	0.000	0.000
111	A	143	GLY	0	0.048	0.024	19.271	0.016	0.016	0.000	0.000	0.000
112	A	144	ALA	0	-0.003	0.009	19.660	-0.013	-0.013	0.000	0.000	0.000
113	A	145	ALA	0	0.037	0.020	21.380	0.010	0.010	0.000	0.000	0.000
114	A	146	GLN	0	-0.002	-0.009	22.658	-0.013	-0.013	0.000	0.000	0.000
115	A	147	GLY	0	0.038	0.018	21.976	-0.002	-0.002	0.000	0.000	0.000
116	A	148	GLY	0	-0.032	-0.001	23.041	-0.005	-0.005	0.000	0.000	0.000
117	A	149	TYR	0	-0.086	-0.068	24.639	-0.005	-0.005	0.000	0.000	0.000
118	A	150	GLY	0	0.033	0.009	25.712	-0.003	-0.003	0.000	0.000	0.000
119	A	151	ALA	0	-0.014	-0.005	23.092	-0.002	-0.002	0.000	0.000	0.000
120	A	152	MET	0	-0.005	-0.005	25.118	-0.005	-0.005	0.000	0.000	0.000
121	A	153	ALA	0	-0.015	-0.007	28.420	-0.003	-0.003	0.000	0.000	0.000
122	A	154	LEU	0	-0.002	-0.002	25.089	-0.002	-0.002	0.000	0.000	0.000
123	A	155	ALA	0	0.018	0.003	27.661	-0.002	-0.002	0.000	0.000	0.000
124	A	156	ALA	0	-0.051	-0.021	29.465	-0.003	-0.003	0.000	0.000	0.000
125	A	157	PHE	0	-0.050	-0.030	32.626	-0.002	-0.002	0.000	0.000	0.000
126	A	158	HIS	1	0.813	0.903	30.245	-0.042	-0.042	0.000	0.000	0.000
127	A	159	PRO	0	0.039	0.029	30.482	0.001	0.001	0.000	0.000	0.000
128	A	160	ASP	-1	-0.899	-0.952	31.138	0.027	0.027	0.000	0.000	0.000
129	A	161	ARG	1	0.777	0.872	27.347	-0.046	-0.046	0.000	0.000	0.000
130	A	162	PHE	0	-0.036	-0.026	22.922	0.000	0.000	0.000	0.000	0.000
131	A	163	GLY	0	0.033	0.027	26.502	-0.002	-0.002	0.000	0.000	0.000
132	A	164	PHE	0	-0.033	-0.028	21.951	-0.004	-0.004	0.000	0.000	0.000
133	A	165	ALA	0	0.028	0.017	24.631	0.007	0.007	0.000	0.000	0.000
134	A	166	GLY	0	0.001	-0.003	22.404	-0.007	-0.007	0.000	0.000	0.000
135	A	167	SER	0	-0.021	-0.018	22.907	0.011	0.011	0.000	0.000	0.000
136	A	168	MET	0	-0.047	0.001	17.179	-0.006	-0.006	0.000	0.000	0.000
137	A	169	SER	0	0.043	-0.001	23.095	0.008	0.008	0.000	0.000	0.000
138	A	170	GLY	0	0.036	0.023	25.654	0.006	0.006	0.000	0.000	0.000
139	A	171	PHE	0	-0.029	-0.010	27.061	-0.004	-0.004	0.000	0.000	0.000
140	A	172	LEU	0	0.013	-0.009	28.166	0.002	0.002	0.000	0.000	0.000
141	A	173	TYR	0	-0.030	-0.027	31.713	-0.002	-0.002	0.000	0.000	0.000
142	A	174	PRO	0	0.025	0.018	33.409	-0.001	-0.001	0.000	0.000	0.000
143	A	175	SER	0	-0.058	-0.060	35.408	0.000	0.000	0.000	0.000	0.000
144	A	176	ASN	0	-0.023	-0.018	38.465	-0.003	-0.003	0.000	0.000	0.000
145	A	177	THR	0	-0.021	-0.006	40.214	0.002	0.002	0.000	0.000	0.000
146	A	178	THR	0	-0.031	-0.044	39.536	0.001	0.001	0.000	0.000	0.000
147	A	179	THR	0	-0.025	-0.018	35.007	0.001	0.001	0.000	0.000	0.000
148	A	180	ASN	0	-0.047	-0.021	36.719	0.004	0.004	0.000	0.000	0.000
149	A	181	GLY	0	0.030	0.017	38.269	0.002	0.002	0.000	0.000	0.000
150	A	182	ALA	0	-0.013	-0.004	36.000	0.002	0.002	0.000	0.000	0.000
151	A	183	ILE	0	-0.007	-0.011	32.557	0.003	0.003	0.000	0.000	0.000
152	A	184	ALA	0	0.020	0.013	34.124	0.004	0.004	0.000	0.000	0.000
153	A	185	ALA	0	-0.018	-0.003	36.401	0.002	0.002	0.000	0.000	0.000
154	A	186	GLY	0	0.044	0.018	32.880	0.002	0.002	0.000	0.000	0.000
155	A	187	MET	0	-0.027	-0.022	30.119	0.007	0.007	0.000	0.000	0.000
156	A	188	GLN	0	-0.034	-0.002	32.372	0.005	0.005	0.000	0.000	0.000
157	A	189	GLN	0	-0.044	-0.013	33.067	0.001	0.001	0.000	0.000	0.000
158	A	190	PHE	0	-0.033	-0.026	28.402	0.002	0.002	0.000	0.000	0.000
159	A	191	GLY	0	0.022	-0.001	29.120	0.007	0.007	0.000	0.000	0.000
160	A	192	GLY	0	-0.025	0.017	30.039	0.003	0.003	0.000	0.000	0.000
161	A	193	VAL	0	-0.060	-0.030	31.334	-0.001	-0.001	0.000	0.000	0.000
162	A	194	ASP	-1	-0.785	-0.891	34.193	0.042	0.042	0.000	0.000	0.000
163	A	195	THR	0	0.033	0.006	34.058	0.001	0.001	0.000	0.000	0.000
164	A	196	ASN	0	-0.080	-0.061	36.596	-0.003	-0.003	0.000	0.000	0.000
165	A	197	GLY	0	-0.001	0.002	38.081	-0.002	-0.002	0.000	0.000	0.000
166	A	198	MET	0	-0.039	0.001	32.903	0.003	0.003	0.000	0.000	0.000
167	A	199	TRP	0	-0.012	-0.027	32.604	-0.002	-0.002	0.000	0.000	0.000
168	A	200	GLY	0	0.082	0.044	38.432	-0.003	-0.003	0.000	0.000	0.000
169	A	201	ALA	0	0.018	0.011	41.012	0.000	0.000	0.000	0.000	0.000
170	A	202	PRO	0	0.023	0.012	41.267	-0.001	-0.001	0.000	0.000	0.000
171	A	203	GLN	0	-0.009	-0.012	43.030	-0.001	-0.001	0.000	0.000	0.000
172	A	204	LEU	0	-0.039	-0.018	45.220	-0.001	-0.001	0.000	0.000	0.000
173	A	205	GLY	0	0.008	0.012	44.863	-0.001	-0.001	0.000	0.000	0.000
174	A	206	ARG	1	0.809	0.871	41.343	-0.035	-0.035	0.000	0.000	0.000
175	A	207	TRP	0	0.013	-0.008	36.173	0.001	0.001	0.000	0.000	0.000
176	A	208	LYS	1	0.944	0.965	38.226	-0.022	-0.022	0.000	0.000	0.000
177	A	209	TRP	0	-0.003	-0.008	39.609	0.000	0.000	0.000	0.000	0.000
178	A	210	HIS	1	0.934	0.995	34.421	-0.040	-0.040	0.000	0.000	0.000
179	A	211	ASP	-1	-0.712	-0.828	34.279	0.028	0.028	0.000	0.000	0.000
180	A	212	PRO	0	0.068	0.020	31.437	-0.002	-0.002	0.000	0.000	0.000
181	A	213	TRP	0	0.023	0.013	34.472	-0.003	-0.003	0.000	0.000	0.000
182	A	214	VAL	0	-0.071	-0.037	36.688	-0.002	-0.002	0.000	0.000	0.000
183	A	215	HIS	0	-0.028	-0.005	37.263	-0.003	-0.003	0.000	0.000	0.000
184	A	216	ALA	0	0.042	0.027	36.130	0.000	0.000	0.000	0.000	0.000
185	A	217	SER	0	0.006	-0.013	37.121	-0.002	-0.002	0.000	0.000	0.000
186	A	218	LEU	0	-0.027	0.000	36.555	-0.001	-0.001	0.000	0.000	0.000
187	A	219	LEU	0	0.006	0.003	31.190	-0.001	-0.001	0.000	0.000	0.000
188	A	220	ALA	0	-0.044	-0.016	34.614	-0.002	-0.002	0.000	0.000	0.000
189	A	221	GLN	0	-0.028	-0.017	36.920	-0.002	-0.002	0.000	0.000	0.000
190	A	222	ASN	0	-0.007	0.007	34.637	-0.002	-0.002	0.000	0.000	0.000
191	A	223	ASN	0	-0.033	-0.014	34.576	-0.001	-0.001	0.000	0.000	0.000
192	A	224	THR	0	0.019	0.018	29.009	-0.002	-0.002	0.000	0.000	0.000
193	A	225	ARG	1	0.782	0.873	26.262	0.022	0.022	0.000	0.000	0.000
194	A	226	VAL	0	-0.015	-0.003	27.273	0.004	0.004	0.000	0.000	0.000
195	A	227	TRP	0	0.005	-0.001	22.714	-0.006	-0.006	0.000	0.000	0.000
196	A	228	VAL	0	-0.038	-0.027	25.461	0.006	0.006	0.000	0.000	0.000
197	A	229	TRP	0	-0.018	-0.002	23.021	-0.001	-0.001	0.000	0.000	0.000
198	A	230	SER	0	0.023	-0.034	25.567	0.008	0.008	0.000	0.000	0.000
199	A	231	PRO	0	-0.006	0.032	25.676	-0.003	-0.003	0.000	0.000	0.000
200	A	232	THR	0	-0.052	-0.039	28.448	0.003	0.003	0.000	0.000	0.000
201	A	233	ASN	0	-0.052	-0.042	28.241	0.002	0.002	0.000	0.000	0.000
202	A	234	PRO	0	0.032	0.005	30.010	0.001	0.001	0.000	0.000	0.000
203	A	235	GLY	0	0.010	0.020	28.702	0.003	0.003	0.000	0.000	0.000
204	A	236	ALA	0	0.022	-0.004	25.601	0.000	0.000	0.000	0.000	0.000
205	A	237	SER	0	-0.084	-0.065	21.990	0.005	0.005	0.000	0.000	0.000
206	A	238	ASP	-1	-0.802	-0.887	21.545	0.094	0.094	0.000	0.000	0.000
207	A	239	PRO	0	-0.014	-0.025	23.736	0.001	0.001	0.000	0.000	0.000
208	A	240	ALA	0	0.031	0.021	24.665	-0.002	-0.002	0.000	0.000	0.000
209	A	241	ALA	0	0.002	0.021	21.941	0.001	0.001	0.000	0.000	0.000
210	A	242	MET	0	-0.040	-0.026	23.681	-0.001	-0.001	0.000	0.000	0.000
211	A	243	ILE	0	-0.036	-0.010	26.788	-0.006	-0.006	0.000	0.000	0.000
212	A	244	GLY	0	0.014	0.009	29.131	-0.003	-0.003	0.000	0.000	0.000
213	A	245	GLN	0	-0.037	-0.017	30.654	-0.007	-0.007	0.000	0.000	0.000
214	A	246	ALA	0	0.047	0.011	28.658	-0.001	-0.001	0.000	0.000	0.000
215	A	247	ALA	0	0.003	-0.011	30.266	-0.003	-0.003	0.000	0.000	0.000
216	A	248	GLU	-1	-0.735	-0.823	33.525	0.021	0.021	0.000	0.000	0.000
217	A	249	ALA	0	0.004	0.022	28.725	-0.002	-0.002	0.000	0.000	0.000
218	A	250	MET	0	0.001	0.029	30.862	-0.003	-0.003	0.000	0.000	0.000
219	A	251	GLY	0	0.002	-0.002	31.834	-0.003	-0.003	0.000	0.000	0.000
220	A	252	ASN	0	0.009	-0.013	32.491	0.000	0.000	0.000	0.000	0.000
221	A	253	SER	0	0.041	0.027	29.712	-0.001	-0.001	0.000	0.000	0.000
222	A	254	ARG	1	0.922	0.977	31.877	-0.001	-0.001	0.000	0.000	0.000
223	A	255	MET	0	-0.021	-0.017	34.704	-0.002	-0.002	0.000	0.000	0.000
224	A	256	PHE	0	0.036	0.015	31.375	-0.001	-0.001	0.000	0.000	0.000
225	A	257	TYR	0	-0.023	-0.003	33.385	-0.002	-0.002	0.000	0.000	0.000
226	A	258	ASN	0	-0.012	-0.018	34.969	-0.002	-0.002	0.000	0.000	0.000
227	A	259	GLN	0	-0.004	0.020	37.848	-0.002	-0.002	0.000	0.000	0.000
228	A	260	TYR	0	0.049	0.026	33.297	-0.002	-0.002	0.000	0.000	0.000
229	A	261	ARG	1	0.888	0.947	33.892	0.007	0.007	0.000	0.000	0.000
230	A	262	SER	0	-0.028	-0.019	39.015	-0.001	-0.001	0.000	0.000	0.000
231	A	263	VAL	0	-0.053	-0.016	39.470	0.000	0.000	0.000	0.000	0.000
232	A	264	GLY	0	0.009	0.015	41.319	0.000	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.030	0.011	36.878	-0.001	-0.001	0.000	0.000	0.000
234	A	266	HIS	0	-0.122	-0.084	36.444	-0.002	-0.002	0.000	0.000	0.000
235	A	267	ASN	0	0.026	0.020	30.751	-0.006	-0.006	0.000	0.000	0.000
236	A	268	GLY	0	0.018	0.005	30.249	0.002	0.002	0.000	0.000	0.000
237	A	269	HIS	0	-0.055	-0.014	25.957	-0.006	-0.006	0.000	0.000	0.000
238	A	270	PHE	0	-0.011	-0.023	28.062	0.004	0.004	0.000	0.000	0.000
239	A	271	ASP	-1	-0.860	-0.932	25.711	-0.024	-0.024	0.000	0.000	0.000
240	A	272	PHE	0	-0.048	-0.030	27.987	0.004	0.004	0.000	0.000	0.000
241	A	273	PRO	0	0.015	0.035	25.904	0.000	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.038	0.015	29.186	0.003	0.003	0.000	0.000	0.000
243	A	275	SER	0	-0.022	-0.014	27.972	0.003	0.003	0.000	0.000	0.000
244	A	276	GLY	0	0.064	0.017	24.556	-0.003	-0.003	0.000	0.000	0.000
245	A	277	ASP	-1	-0.807	-0.867	22.058	0.035	0.035	0.000	0.000	0.000
246	A	278	ASN	0	-0.009	0.003	23.175	-0.002	-0.002	0.000	0.000	0.000
247	A	279	GLY	0	0.086	0.025	21.046	0.007	0.007	0.000	0.000	0.000
248	A	280	TRP	0	0.050	0.006	15.015	-0.009	-0.009	0.000	0.000	0.000
249	A	281	GLY	0	0.004	0.012	16.116	-0.008	-0.008	0.000	0.000	0.000
250	A	282	SER	0	-0.052	-0.039	17.730	-0.017	-0.017	0.000	0.000	0.000
251	A	283	TRP	0	-0.018	-0.031	17.245	-0.006	-0.006	0.000	0.000	0.000
252	A	284	ALA	0	0.043	0.028	12.270	-0.004	-0.004	0.000	0.000	0.000
253	A	285	PRO	0	-0.012	-0.004	13.849	-0.019	-0.019	0.000	0.000	0.000
254	A	286	GLN	0	0.025	0.016	15.488	-0.014	-0.014	0.000	0.000	0.000
255	A	287	LEU	0	0.021	0.010	12.095	-0.003	-0.003	0.000	0.000	0.000
256	A	288	GLY	0	0.027	0.000	14.277	-0.013	-0.013	0.000	0.000	0.000
257	A	289	ALA	0	-0.049	-0.007	14.866	-0.011	-0.011	0.000	0.000	0.000
258	A	290	MET	0	0.020	0.024	18.325	0.002	0.002	0.000	0.000	0.000
259	A	291	SER	0	-0.058	-0.031	15.137	-0.004	-0.004	0.000	0.000	0.000
260	A	292	GLY	0	-0.009	-0.012	17.129	0.000	0.000	0.000	0.000	0.000
261	A	293	ASP	-1	-0.776	-0.867	19.765	-0.028	-0.028	0.000	0.000	0.000
262	A	294	ILE	0	0.008	0.009	17.382	0.006	0.006	0.000	0.000	0.000
263	A	295	VAL	0	-0.029	-0.021	17.339	0.004	0.004	0.000	0.000	0.000
264	A	296	GLY	0	-0.020	-0.008	20.290	0.002	0.002	0.000	0.000	0.000
265	A	297	ALA	0	-0.033	-0.005	23.537	0.004	0.004	0.000	0.000	0.000
266	A	298	ILE	0	-0.018	-0.004	19.440	0.003	0.003	0.000	0.000	0.000
267	A	299	ARG	1	0.833	0.930	18.873	0.099	0.099	0.000	0.000	0.000

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