FMO DATABASE

FMODB ID: JL489

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	OptAll
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	-3427440.976321
FMO2-HF: Nuclear repulsion	3328237.559962
FMO2-HF: Total energy	-99203.416359
FMO2-MP2: Total energy	-99489.463548

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.
0.659	2.447	-0.013	-0.837	-0.937	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 : -0.008 / q_NPA : -0.014

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	-0.016	-0.004	3.867	0.644	2.207	-0.017	-0.788	-0.758
4	A	36	TYR	0	-0.049	-0.032	6.063	-0.343	-0.343	0.000	0.000	0.000
5	A	37	GLU	-1	-0.777	-0.853	9.083	0.309	0.309	0.000	0.000	0.000
6	A	38	ASN	0	0.012	0.008	9.879	-0.014	-0.014	0.000	0.000	0.000
7	A	39	LEU	0	-0.010	0.008	13.377	-0.049	-0.049	0.000	0.000	0.000
8	A	40	MET	0	0.018	0.022	16.850	0.030	0.030	0.000	0.000	0.000
9	A	41	VAL	0	-0.016	-0.008	19.576	-0.019	-0.019	0.000	0.000	0.000
10	A	42	PRO	0	0.025	0.016	22.173	-0.001	-0.001	0.000	0.000	0.000
11	A	43	SER	0	-0.037	-0.038	25.838	-0.004	-0.004	0.000	0.000	0.000
12	A	44	PRO	0	-0.009	-0.015	27.528	-0.002	-0.002	0.000	0.000	0.000
13	A	45	SER	0	-0.050	-0.053	30.639	-0.006	-0.006	0.000	0.000	0.000
14	A	46	MET	0	-0.049	-0.009	25.169	-0.004	-0.004	0.000	0.000	0.000
15	A	47	GLY	0	-0.022	-0.006	30.010	0.004	0.004	0.000	0.000	0.000
16	A	48	ARG	1	0.814	0.913	24.994	-0.143	-0.143	0.000	0.000	0.000
17	A	49	ASP	-1	-0.865	-0.928	23.318	0.150	0.150	0.000	0.000	0.000
18	A	50	ILE	0	-0.054	-0.029	20.160	0.004	0.004	0.000	0.000	0.000
19	A	51	PRO	0	0.065	0.025	16.881	0.003	0.003	0.000	0.000	0.000
20	A	52	VAL	0	-0.073	-0.039	15.972	-0.011	-0.011	0.000	0.000	0.000
21	A	53	ALA	0	0.010	0.021	10.524	0.023	0.023	0.000	0.000	0.000
22	A	54	PHE	0	0.002	-0.012	12.511	-0.064	-0.064	0.000	0.000	0.000
23	A	55	LEU	0	0.004	-0.004	8.063	0.063	0.063	0.000	0.000	0.000
24	A	56	ALA	0	0.026	0.016	11.730	-0.046	-0.046	0.000	0.000	0.000
25	A	57	GLY	0	-0.003	-0.012	13.634	-0.035	-0.035	0.000	0.000	0.000
26	A	58	GLY	0	-0.030	-0.007	15.389	-0.025	-0.025	0.000	0.000	0.000
27	A	59	PRO	0	0.040	0.034	19.091	0.018	0.018	0.000	0.000	0.000
28	A	60	HIS	1	0.897	0.961	21.180	-0.021	-0.021	0.000	0.000	0.000
29	A	61	ALA	0	0.022	0.011	17.778	-0.004	-0.004	0.000	0.000	0.000
30	A	62	VAL	0	0.023	0.011	15.224	-0.010	-0.010	0.000	0.000	0.000
31	A	63	TYR	0	0.016	-0.005	16.301	0.029	0.029	0.000	0.000	0.000
32	A	64	LEU	0	-0.040	-0.023	12.598	-0.014	-0.014	0.000	0.000	0.000
33	A	65	LEU	0	-0.005	0.002	16.644	0.026	0.026	0.000	0.000	0.000
34	A	66	ASP	-1	-0.682	-0.828	16.756	0.248	0.248	0.000	0.000	0.000
35	A	67	ALA	0	0.026	0.020	18.705	-0.022	-0.022	0.000	0.000	0.000
36	A	68	PHE	0	-0.015	-0.030	21.024	0.007	0.007	0.000	0.000	0.000
37	A	69	ASN	0	-0.022	-0.019	21.030	0.005	0.005	0.000	0.000	0.000
38	A	70	ALA	0	-0.020	-0.004	19.081	0.016	0.016	0.000	0.000	0.000
39	A	71	GLY	0	0.043	0.034	16.207	-0.007	-0.007	0.000	0.000	0.000
40	A	72	PRO	0	-0.020	-0.022	17.287	0.005	0.005	0.000	0.000	0.000
41	A	73	ASP	-1	-0.872	-0.941	16.084	0.295	0.295	0.000	0.000	0.000
42	A	74	VAL	0	-0.014	-0.027	10.394	0.043	0.043	0.000	0.000	0.000
43	A	75	SER	0	-0.031	-0.018	13.765	-0.030	-0.030	0.000	0.000	0.000
44	A	76	ASN	0	0.004	-0.022	12.245	0.096	0.096	0.000	0.000	0.000
45	A	77	TRP	0	-0.020	-0.029	12.161	0.016	0.016	0.000	0.000	0.000
46	A	78	VAL	0	-0.059	-0.026	7.077	-0.016	-0.016	0.000	0.000	0.000
47	A	79	THR	0	-0.014	-0.006	7.216	0.123	0.123	0.000	0.000	0.000
48	A	80	ALA	0	0.009	0.002	9.140	-0.048	-0.048	0.000	0.000	0.000
49	A	81	GLY	0	-0.010	-0.009	11.411	-0.061	-0.061	0.000	0.000	0.000
50	A	82	ASN	0	-0.031	-0.022	6.262	0.049	0.049	0.000	0.000	0.000
51	A	83	ALA	0	0.055	0.042	7.736	-0.068	-0.068	0.000	0.000	0.000
52	A	84	MET	0	0.008	0.000	5.141	-0.164	-0.164	0.000	0.000	0.000
53	A	85	ASN	0	-0.008	0.001	3.520	-0.295	-0.088	0.005	-0.049	-0.163
54	A	86	THR	0	-0.023	-0.014	5.374	-0.150	-0.132	-0.001	0.000	-0.016
55	A	87	LEU	0	-0.017	-0.031	9.000	-0.040	-0.040	0.000	0.000	0.000
56	A	88	ALA	0	0.025	0.024	7.736	-0.002	-0.002	0.000	0.000	0.000
57	A	89	GLY	0	-0.022	-0.014	9.625	-0.026	-0.026	0.000	0.000	0.000
58	A	90	LYS	1	0.910	0.976	12.154	0.147	0.147	0.000	0.000	0.000
59	A	91	GLY	0	0.012	0.017	15.025	0.017	0.017	0.000	0.000	0.000
60	A	92	ILE	0	-0.014	-0.012	15.332	0.012	0.012	0.000	0.000	0.000
61	A	93	SER	0	0.034	0.003	14.762	-0.014	-0.014	0.000	0.000	0.000
62	A	94	VAL	0	-0.024	-0.009	11.104	-0.008	-0.008	0.000	0.000	0.000
63	A	95	VAL	0	0.011	0.009	13.729	0.037	0.037	0.000	0.000	0.000
64	A	96	ALA	0	0.018	0.006	12.536	-0.024	-0.024	0.000	0.000	0.000
65	A	97	PRO	0	-0.035	-0.007	14.645	0.046	0.046	0.000	0.000	0.000
66	A	98	ALA	0	0.005	0.008	15.938	-0.008	-0.008	0.000	0.000	0.000
67	A	99	GLY	0	0.034	0.006	17.601	-0.027	-0.027	0.000	0.000	0.000
68	A	100	GLY	0	0.004	0.003	20.634	-0.020	-0.020	0.000	0.000	0.000
69	A	101	ALA	0	-0.036	0.015	22.575	-0.013	-0.013	0.000	0.000	0.000
70	A	102	TYR	0	-0.011	-0.035	23.906	-0.006	-0.006	0.000	0.000	0.000
71	A	103	SER	0	0.015	-0.021	25.099	-0.009	-0.009	0.000	0.000	0.000
72	A	104	MET	0	-0.019	-0.010	27.251	-0.005	-0.005	0.000	0.000	0.000
73	A	105	TYR	0	-0.002	0.001	19.461	-0.005	-0.005	0.000	0.000	0.000
74	A	106	THR	0	0.001	0.014	26.161	-0.006	-0.006	0.000	0.000	0.000
75	A	107	ASN	0	0.018	-0.002	29.869	0.011	0.011	0.000	0.000	0.000
76	A	108	TRP	0	-0.063	-0.033	30.351	-0.006	-0.006	0.000	0.000	0.000
77	A	109	GLU	-1	-0.801	-0.888	34.368	0.051	0.051	0.000	0.000	0.000
78	A	110	GLN	0	-0.075	-0.034	37.290	-0.004	-0.004	0.000	0.000	0.000
79	A	111	ASP	-1	-0.762	-0.844	32.223	0.096	0.096	0.000	0.000	0.000
80	A	112	GLY	0	0.033	0.019	33.356	0.003	0.003	0.000	0.000	0.000
81	A	113	SER	0	-0.059	-0.046	29.665	0.006	0.006	0.000	0.000	0.000
82	A	114	LYS	1	0.848	0.922	28.246	-0.089	-0.089	0.000	0.000	0.000
83	A	115	GLN	0	-0.057	-0.043	29.451	-0.009	-0.009	0.000	0.000	0.000
84	A	116	TRP	0	0.084	0.029	22.057	0.001	0.001	0.000	0.000	0.000
85	A	117	ASP	-1	-0.834	-0.884	26.906	0.074	0.074	0.000	0.000	0.000
86	A	118	THR	0	0.032	0.031	29.196	-0.003	-0.003	0.000	0.000	0.000
87	A	119	PHE	0	0.026	0.019	21.613	0.001	0.001	0.000	0.000	0.000
88	A	120	LEU	0	-0.030	-0.024	22.005	0.004	0.004	0.000	0.000	0.000
89	A	121	SER	0	-0.046	-0.045	25.171	-0.004	-0.004	0.000	0.000	0.000
90	A	122	ALA	0	0.016	0.006	28.186	-0.007	-0.007	0.000	0.000	0.000
91	A	123	GLU	-1	-0.758	-0.838	27.104	0.104	0.104	0.000	0.000	0.000
92	A	124	LEU	0	-0.003	0.006	19.867	0.003	0.003	0.000	0.000	0.000
93	A	125	PRO	0	-0.031	-0.005	23.461	0.003	0.003	0.000	0.000	0.000
94	A	126	ASP	-1	-0.765	-0.859	24.733	0.062	0.062	0.000	0.000	0.000
95	A	127	TRP	0	0.007	0.013	20.113	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.018	-0.008	18.860	0.001	0.001	0.000	0.000	0.000
97	A	129	ALA	0	-0.026	-0.005	22.700	-0.006	-0.006	0.000	0.000	0.000
98	A	130	ALA	0	-0.034	-0.023	25.614	-0.005	-0.005	0.000	0.000	0.000
99	A	131	ASN	0	-0.086	-0.038	23.498	-0.004	-0.004	0.000	0.000	0.000
100	A	132	ARG	1	0.729	0.815	17.850	-0.158	-0.158	0.000	0.000	0.000
101	A	133	GLY	0	0.014	0.034	21.391	-0.007	-0.007	0.000	0.000	0.000
102	A	134	LEU	0	-0.068	-0.023	19.105	-0.010	-0.010	0.000	0.000	0.000
103	A	135	ALA	0	-0.007	-0.008	23.197	-0.003	-0.003	0.000	0.000	0.000
104	A	136	PRO	0	0.042	0.010	25.327	0.007	0.007	0.000	0.000	0.000
105	A	137	GLY	0	0.040	0.017	26.934	0.006	0.006	0.000	0.000	0.000
106	A	138	GLY	0	-0.029	-0.013	26.626	-0.004	-0.004	0.000	0.000	0.000
107	A	139	HIS	0	-0.033	0.005	22.057	-0.008	-0.008	0.000	0.000	0.000
108	A	140	ALA	0	0.011	0.000	20.410	-0.007	-0.007	0.000	0.000	0.000
109	A	141	ALA	0	-0.012	0.012	20.829	0.014	0.014	0.000	0.000	0.000
110	A	142	VAL	0	0.014	-0.006	18.032	-0.015	-0.015	0.000	0.000	0.000
111	A	143	GLY	0	0.051	0.023	19.111	0.020	0.020	0.000	0.000	0.000
112	A	144	ALA	0	0.007	0.015	19.379	-0.015	-0.015	0.000	0.000	0.000
113	A	145	ALA	0	0.024	0.011	21.153	0.007	0.007	0.000	0.000	0.000
114	A	146	GLN	0	0.003	-0.006	22.630	-0.019	-0.019	0.000	0.000	0.000
115	A	147	GLY	0	0.042	0.023	21.758	-0.004	-0.004	0.000	0.000	0.000
116	A	148	GLY	0	-0.055	-0.006	22.835	-0.004	-0.004	0.000	0.000	0.000
117	A	149	TYR	0	-0.070	-0.063	24.242	-0.008	-0.008	0.000	0.000	0.000
118	A	150	GLY	0	0.032	0.012	25.219	-0.004	-0.004	0.000	0.000	0.000
119	A	151	ALA	0	-0.006	-0.006	22.819	-0.004	-0.004	0.000	0.000	0.000
120	A	152	MET	0	-0.003	0.008	24.872	-0.008	-0.008	0.000	0.000	0.000
121	A	153	ALA	0	-0.013	-0.010	28.230	-0.006	-0.006	0.000	0.000	0.000
122	A	154	LEU	0	-0.010	-0.006	24.955	-0.003	-0.003	0.000	0.000	0.000
123	A	155	ALA	0	0.023	0.003	27.528	-0.003	-0.003	0.000	0.000	0.000
124	A	156	ALA	0	-0.058	-0.022	29.337	-0.005	-0.005	0.000	0.000	0.000
125	A	157	PHE	0	-0.046	-0.028	32.290	-0.004	-0.004	0.000	0.000	0.000
126	A	158	HIS	1	0.817	0.899	29.789	-0.063	-0.063	0.000	0.000	0.000
127	A	159	PRO	0	0.039	0.031	30.008	0.003	0.003	0.000	0.000	0.000
128	A	160	ASP	-1	-0.876	-0.940	30.866	0.048	0.048	0.000	0.000	0.000
129	A	161	ARG	1	0.736	0.839	26.812	-0.064	-0.064	0.000	0.000	0.000
130	A	162	PHE	0	-0.039	-0.021	22.740	0.002	0.002	0.000	0.000	0.000
131	A	163	GLY	0	0.056	0.037	26.622	-0.003	-0.003	0.000	0.000	0.000
132	A	164	PHE	0	-0.035	-0.029	22.020	-0.005	-0.005	0.000	0.000	0.000
133	A	165	ALA	0	0.029	0.011	24.634	0.008	0.008	0.000	0.000	0.000
134	A	166	GLY	0	0.000	0.003	22.290	-0.008	-0.008	0.000	0.000	0.000
135	A	167	SER	0	-0.015	-0.014	22.809	0.013	0.013	0.000	0.000	0.000
136	A	168	MET	0	-0.036	0.002	17.313	-0.006	-0.006	0.000	0.000	0.000
137	A	169	SER	0	0.028	-0.009	22.980	0.010	0.010	0.000	0.000	0.000
138	A	170	GLY	0	0.043	0.027	25.481	0.006	0.006	0.000	0.000	0.000
139	A	171	PHE	0	-0.017	-0.013	27.039	-0.006	-0.006	0.000	0.000	0.000
140	A	172	LEU	0	0.010	-0.012	27.922	0.001	0.001	0.000	0.000	0.000
141	A	173	TYR	0	-0.025	-0.020	31.465	-0.003	-0.003	0.000	0.000	0.000
142	A	174	PRO	0	0.024	0.020	32.950	-0.002	-0.002	0.000	0.000	0.000
143	A	175	SER	0	-0.042	-0.053	34.920	-0.001	-0.001	0.000	0.000	0.000
144	A	176	ASN	0	-0.010	-0.020	38.200	-0.005	-0.005	0.000	0.000	0.000
145	A	177	THR	0	-0.020	-0.006	40.048	0.002	0.002	0.000	0.000	0.000
146	A	178	THR	0	-0.028	-0.033	39.254	0.000	0.000	0.000	0.000	0.000
147	A	179	THR	0	-0.046	-0.029	34.690	0.001	0.001	0.000	0.000	0.000
148	A	180	ASN	0	-0.034	-0.022	36.290	0.004	0.004	0.000	0.000	0.000
149	A	181	GLY	0	0.037	0.023	37.625	0.003	0.003	0.000	0.000	0.000
150	A	182	ALA	0	-0.013	-0.003	35.638	0.002	0.002	0.000	0.000	0.000
151	A	183	ILE	0	-0.009	-0.011	32.104	0.003	0.003	0.000	0.000	0.000
152	A	184	ALA	0	0.017	0.013	33.765	0.004	0.004	0.000	0.000	0.000
153	A	185	ALA	0	-0.011	-0.004	35.905	0.002	0.002	0.000	0.000	0.000
154	A	186	GLY	0	0.043	0.016	32.538	0.002	0.002	0.000	0.000	0.000
155	A	187	MET	0	-0.042	-0.031	29.940	0.008	0.008	0.000	0.000	0.000
156	A	188	GLN	0	-0.048	-0.008	32.063	0.004	0.004	0.000	0.000	0.000
157	A	189	GLN	0	-0.039	-0.018	32.979	0.001	0.001	0.000	0.000	0.000
158	A	190	PHE	0	-0.027	-0.025	28.231	0.001	0.001	0.000	0.000	0.000
159	A	191	GLY	0	0.024	0.013	28.650	0.009	0.009	0.000	0.000	0.000
160	A	192	GLY	0	-0.022	0.013	30.055	0.002	0.002	0.000	0.000	0.000
161	A	193	VAL	0	-0.039	-0.012	31.220	-0.003	-0.003	0.000	0.000	0.000
162	A	194	ASP	-1	-0.775	-0.883	34.132	0.053	0.053	0.000	0.000	0.000
163	A	195	THR	0	0.038	0.012	33.802	0.001	0.001	0.000	0.000	0.000
164	A	196	ASN	0	-0.081	-0.068	36.348	-0.003	-0.003	0.000	0.000	0.000
165	A	197	GLY	0	-0.007	-0.005	38.124	-0.002	-0.002	0.000	0.000	0.000
166	A	198	MET	0	-0.041	-0.002	32.562	0.004	0.004	0.000	0.000	0.000
167	A	199	TRP	0	-0.020	-0.035	32.123	-0.002	-0.002	0.000	0.000	0.000
168	A	200	GLY	0	0.095	0.048	38.149	-0.004	-0.004	0.000	0.000	0.000
169	A	201	ALA	0	0.028	0.024	40.652	0.001	0.001	0.000	0.000	0.000
170	A	202	PRO	0	0.007	0.012	40.834	-0.002	-0.002	0.000	0.000	0.000
171	A	203	GLN	0	0.009	-0.007	42.582	0.000	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.039	-0.012	44.896	-0.002	-0.002	0.000	0.000	0.000
173	A	205	GLY	0	0.004	0.010	44.625	0.000	0.000	0.000	0.000	0.000
174	A	206	ARG	1	0.856	0.899	41.225	-0.045	-0.045	0.000	0.000	0.000
175	A	207	TRP	0	0.029	0.012	35.856	0.002	0.002	0.000	0.000	0.000
176	A	208	LYS	1	0.902	0.944	37.995	-0.034	-0.034	0.000	0.000	0.000
177	A	209	TRP	0	-0.020	-0.016	39.610	-0.001	-0.001	0.000	0.000	0.000
178	A	210	HIS	1	0.899	0.969	34.406	-0.056	-0.056	0.000	0.000	0.000
179	A	211	ASP	-1	-0.703	-0.812	34.073	0.047	0.047	0.000	0.000	0.000
180	A	212	PRO	0	0.055	0.017	31.102	-0.003	-0.003	0.000	0.000	0.000
181	A	213	TRP	0	0.012	0.011	34.147	-0.003	-0.003	0.000	0.000	0.000
182	A	214	VAL	0	-0.067	-0.040	36.470	-0.003	-0.003	0.000	0.000	0.000
183	A	215	HIS	0	-0.013	-0.006	36.691	-0.003	-0.003	0.000	0.000	0.000
184	A	216	ALA	0	0.035	0.027	35.678	0.000	0.000	0.000	0.000	0.000
185	A	217	SER	0	0.006	-0.013	36.746	-0.002	-0.002	0.000	0.000	0.000
186	A	218	LEU	0	-0.029	0.002	36.188	-0.002	-0.002	0.000	0.000	0.000
187	A	219	LEU	0	-0.001	0.003	30.924	-0.001	-0.001	0.000	0.000	0.000
188	A	220	ALA	0	-0.022	-0.006	34.381	-0.002	-0.002	0.000	0.000	0.000
189	A	221	GLN	0	-0.042	-0.022	36.916	-0.002	-0.002	0.000	0.000	0.000
190	A	222	ASN	0	-0.019	-0.008	34.399	-0.003	-0.003	0.000	0.000	0.000
191	A	223	ASN	0	-0.025	-0.013	34.415	0.000	0.000	0.000	0.000	0.000
192	A	224	THR	0	0.020	0.025	29.130	-0.002	-0.002	0.000	0.000	0.000
193	A	225	ARG	1	0.773	0.852	26.280	-0.007	-0.007	0.000	0.000	0.000
194	A	226	VAL	0	-0.010	0.007	27.113	0.005	0.005	0.000	0.000	0.000
195	A	227	TRP	0	0.015	-0.001	22.393	-0.007	-0.007	0.000	0.000	0.000
196	A	228	VAL	0	-0.046	-0.028	25.654	0.008	0.008	0.000	0.000	0.000
197	A	229	TRP	0	-0.030	-0.002	23.037	-0.002	-0.002	0.000	0.000	0.000
198	A	230	SER	0	0.017	-0.032	25.262	0.010	0.010	0.000	0.000	0.000
199	A	231	PRO	0	-0.003	0.033	25.713	-0.005	-0.005	0.000	0.000	0.000
200	A	232	THR	0	-0.042	-0.038	28.420	0.002	0.002	0.000	0.000	0.000
201	A	233	ASN	0	-0.062	-0.048	28.188	0.000	0.000	0.000	0.000	0.000
202	A	234	PRO	0	0.028	0.007	30.106	0.003	0.003	0.000	0.000	0.000
203	A	235	GLY	0	0.006	0.018	28.720	0.003	0.003	0.000	0.000	0.000
204	A	236	ALA	0	0.012	-0.008	25.305	0.001	0.001	0.000	0.000	0.000
205	A	237	SER	0	-0.085	-0.073	21.450	0.004	0.004	0.000	0.000	0.000
206	A	238	ASP	-1	-0.791	-0.881	21.105	0.133	0.133	0.000	0.000	0.000
207	A	239	PRO	0	-0.006	-0.020	23.487	0.001	0.001	0.000	0.000	0.000
208	A	240	ALA	0	0.027	0.025	24.358	-0.003	-0.003	0.000	0.000	0.000
209	A	241	ALA	0	-0.025	-0.001	21.315	0.001	0.001	0.000	0.000	0.000
210	A	242	MET	0	-0.025	-0.012	23.174	0.000	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.047	-0.004	26.302	-0.008	-0.008	0.000	0.000	0.000
212	A	244	GLY	0	0.024	0.010	28.883	-0.005	-0.005	0.000	0.000	0.000
213	A	245	GLN	0	-0.043	-0.018	30.300	-0.008	-0.008	0.000	0.000	0.000
214	A	246	ALA	0	0.044	0.004	28.139	-0.001	-0.001	0.000	0.000	0.000
215	A	247	ALA	0	0.008	-0.004	29.822	-0.003	-0.003	0.000	0.000	0.000
216	A	248	GLU	-1	-0.729	-0.823	33.295	0.039	0.039	0.000	0.000	0.000
217	A	249	ALA	0	-0.010	0.019	28.439	-0.002	-0.002	0.000	0.000	0.000
218	A	250	MET	0	0.008	0.025	30.563	-0.003	-0.003	0.000	0.000	0.000
219	A	251	GLY	0	0.012	0.005	31.663	-0.003	-0.003	0.000	0.000	0.000
220	A	252	ASN	0	0.001	-0.017	32.231	0.000	0.000	0.000	0.000	0.000
221	A	253	SER	0	0.037	0.037	29.473	-0.001	-0.001	0.000	0.000	0.000
222	A	254	ARG	1	0.917	0.977	31.666	-0.022	-0.022	0.000	0.000	0.000
223	A	255	MET	0	-0.028	-0.017	34.591	-0.003	-0.003	0.000	0.000	0.000
224	A	256	PHE	0	0.041	0.014	31.301	-0.002	-0.002	0.000	0.000	0.000
225	A	257	TYR	0	-0.019	-0.003	33.083	-0.002	-0.002	0.000	0.000	0.000
226	A	258	ASN	0	-0.012	-0.018	34.684	-0.002	-0.002	0.000	0.000	0.000
227	A	259	GLN	0	0.006	0.022	37.568	-0.004	-0.004	0.000	0.000	0.000
228	A	260	TYR	0	0.039	0.015	33.171	-0.002	-0.002	0.000	0.000	0.000
229	A	261	ARG	1	0.773	0.886	33.472	-0.013	-0.013	0.000	0.000	0.000
230	A	262	SER	0	-0.028	-0.023	38.800	-0.002	-0.002	0.000	0.000	0.000
231	A	263	VAL	0	-0.056	-0.015	39.066	-0.001	-0.001	0.000	0.000	0.000
232	A	264	GLY	0	0.011	0.013	41.160	0.000	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.048	0.017	36.711	-0.001	-0.001	0.000	0.000	0.000
234	A	266	HIS	0	-0.041	-0.026	36.403	-0.002	-0.002	0.000	0.000	0.000
235	A	267	ASN	0	0.030	0.017	30.444	-0.005	-0.005	0.000	0.000	0.000
236	A	268	GLY	0	0.023	0.005	29.997	0.003	0.003	0.000	0.000	0.000
237	A	269	HIS	0	-0.063	-0.026	25.471	-0.007	-0.007	0.000	0.000	0.000
238	A	270	PHE	0	0.000	-0.020	28.167	0.005	0.005	0.000	0.000	0.000
239	A	271	ASP	-1	-0.851	-0.925	25.700	0.008	0.008	0.000	0.000	0.000
240	A	272	PHE	0	-0.050	-0.036	28.106	0.005	0.005	0.000	0.000	0.000
241	A	273	PRO	0	0.016	0.040	25.744	-0.002	-0.002	0.000	0.000	0.000
242	A	274	ALA	0	0.034	0.015	29.061	0.004	0.004	0.000	0.000	0.000
243	A	275	SER	0	-0.020	-0.010	27.387	0.003	0.003	0.000	0.000	0.000
244	A	276	GLY	0	0.054	0.008	24.386	-0.002	-0.002	0.000	0.000	0.000
245	A	277	ASP	-1	-0.788	-0.844	21.418	0.073	0.073	0.000	0.000	0.000
246	A	278	ASN	0	-0.004	0.007	22.893	0.004	0.004	0.000	0.000	0.000
247	A	279	GLY	0	0.080	0.014	20.912	0.005	0.005	0.000	0.000	0.000
248	A	280	TRP	0	0.042	0.005	14.791	-0.004	-0.004	0.000	0.000	0.000
249	A	281	GLY	0	0.005	0.018	16.047	0.000	0.000	0.000	0.000	0.000
250	A	282	SER	0	-0.042	-0.040	17.440	-0.017	-0.017	0.000	0.000	0.000
251	A	283	TRP	0	-0.018	-0.029	17.033	-0.003	-0.003	0.000	0.000	0.000
252	A	284	ALA	0	0.056	0.040	12.032	0.000	0.000	0.000	0.000	0.000
253	A	285	PRO	0	-0.012	-0.005	13.682	-0.016	-0.016	0.000	0.000	0.000
254	A	286	GLN	0	0.016	0.013	15.242	-0.017	-0.017	0.000	0.000	0.000
255	A	287	LEU	0	0.028	0.006	12.219	-0.008	-0.008	0.000	0.000	0.000
256	A	288	GLY	0	0.031	0.003	13.906	-0.013	-0.013	0.000	0.000	0.000
257	A	289	ALA	0	-0.049	-0.005	14.572	-0.016	-0.016	0.000	0.000	0.000
258	A	290	MET	0	0.011	0.017	18.077	-0.001	-0.001	0.000	0.000	0.000
259	A	291	SER	0	-0.079	-0.043	14.883	-0.009	-0.009	0.000	0.000	0.000
260	A	292	GLY	0	0.003	-0.004	16.844	-0.006	-0.006	0.000	0.000	0.000
261	A	293	ASP	-1	-0.783	-0.865	19.471	0.003	0.003	0.000	0.000	0.000
262	A	294	ILE	0	0.019	0.007	17.766	0.003	0.003	0.000	0.000	0.000
263	A	295	VAL	0	-0.013	-0.011	17.234	0.000	0.000	0.000	0.000	0.000
264	A	296	GLY	0	-0.032	-0.016	20.331	-0.002	-0.002	0.000	0.000	0.000
265	A	297	ALA	0	-0.031	-0.011	23.738	0.001	0.001	0.000	0.000	0.000
266	A	298	ILE	0	-0.024	-0.002	19.557	0.003	0.003	0.000	0.000	0.000
267	A	299	ARG	1	0.840	0.930	19.025	0.056	0.056	0.000	0.000	0.000

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