FMO DATABASE

FMODB ID: 89GYY

Calculation Name: 1R52-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: A

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3739038.297684
FMO2-HF: Nuclear repulsion	3629867.407579
FMO2-HF: Total energy	-109170.890105
FMO2-MP2: Total energy	-109482.964994

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:1:MET)

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

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.
-1.68	3.261	3.398	-3.388	-4.949	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	3	THR	0	-0.001	-0.023	2.166	-2.520	1.570	3.300	-3.132	-4.257	0.002
4	A	4	PHE	0	-0.030	-0.009	3.392	-0.086	0.765	0.098	-0.256	-0.692	-0.004
5	A	5	GLY	0	0.055	0.040	6.255	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.844	0.900	7.154	0.061	0.061	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.068	-0.040	9.516	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	0.004	12.497	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.786	0.884	8.019	-0.644	-0.644	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.009	-0.004	8.172	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.008	0.019	5.306	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.046	-0.024	6.646	0.166	0.166	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.002	-0.005	8.113	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.029	-0.018	10.775	0.084	0.084	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.863	-0.936	11.910	-0.717	-0.717	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.070	-0.023	14.087	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.029	0.012	15.734	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.043	-0.014	16.259	0.048	0.048	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.979	0.988	19.150	0.134	0.134	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.020	0.000	18.936	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.024	-0.002	14.937	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.019	0.007	13.937	0.081	0.081	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.098	-0.047	11.095	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.020	0.021	10.652	0.086	0.086	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	0.010	10.451	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.812	-0.904	11.120	0.412	0.412	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.018	0.018	13.168	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.035	-0.006	15.124	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.032	0.023	17.670	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.038	0.025	21.048	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.007	0.004	24.000	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.016	0.009	21.093	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.009	0.001	25.504	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.037	-0.009	20.503	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.003	0.005	25.150	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.751	-0.886	23.711	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.034	-0.012	24.967	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.790	-0.877	24.209	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.015	-0.007	19.958	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.021	-0.024	22.717	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.028	0.015	24.707	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.041	0.010	21.563	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	-0.011	19.338	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.033	-0.038	22.600	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.730	0.842	24.573	0.169	0.169	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.836	0.892	18.045	0.384	0.384	0.000	0.000	0.000	0.000
47	A	47	ARG	0	-0.022	0.009	23.269	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.840	-0.921	22.135	-0.277	-0.277	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.935	0.966	23.489	0.126	0.126	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.025	0.011	20.279	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.852	-0.893	21.492	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.014	-0.010	20.202	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	66	GLN	0	-0.057	-0.056	19.237	0.001	0.001	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.017	-0.029	17.979	0.006	0.006	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.041	0.020	19.555	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.033	-0.019	20.531	0.006	0.006	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.881	-0.940	23.828	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.049	-0.024	27.521	0.000	0.000	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.026	0.030	28.262	0.000	0.000	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.844	0.899	26.699	0.009	0.009	0.000	0.000	0.000	0.000
61	A	74	THR	0	-0.002	-0.019	21.391	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	75	LEU	0	0.029	0.007	22.466	0.006	0.006	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.042	-0.004	20.844	0.007	0.007	0.000	0.000	0.000	0.000
64	A	77	THR	0	-0.012	-0.007	18.502	0.020	0.020	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.006	-0.009	14.072	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	79	ILE	0	0.006	0.029	15.413	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	80	ALA	0	0.002	0.010	15.034	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	81	MET	0	-0.027	-0.011	15.445	0.011	0.011	0.000	0.000	0.000	0.000
69	A	82	MET	0	-0.023	0.012	15.974	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	83	ILE	0	-0.008	-0.016	16.611	0.023	0.023	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.853	0.913	19.821	0.128	0.128	0.000	0.000	0.000	0.000
72	A	128	GLU	-1	-0.774	-0.851	11.681	-0.520	-0.520	0.000	0.000	0.000	0.000
73	A	129	THR	0	-0.068	-0.061	11.608	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	130	ILE	0	0.036	0.010	13.849	0.005	0.005	0.000	0.000	0.000	0.000
75	A	131	GLY	0	0.044	0.039	12.549	0.060	0.060	0.000	0.000	0.000	0.000
76	A	132	ARG	1	0.864	0.906	8.759	1.416	1.416	0.000	0.000	0.000	0.000
77	A	133	VAL	0	-0.003	-0.005	12.953	0.087	0.087	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.006	0.001	16.020	0.056	0.056	0.000	0.000	0.000	0.000
79	A	135	SER	0	0.038	-0.012	12.783	0.049	0.049	0.000	0.000	0.000	0.000
80	A	136	GLY	0	0.009	0.009	14.944	0.057	0.057	0.000	0.000	0.000	0.000
81	A	137	ALA	0	0.003	0.009	16.499	0.041	0.041	0.000	0.000	0.000	0.000
82	A	138	ILE	0	0.007	0.005	16.882	0.029	0.029	0.000	0.000	0.000	0.000
83	A	139	ALA	0	0.008	0.005	16.007	0.031	0.031	0.000	0.000	0.000	0.000
84	A	140	GLU	-1	-0.800	-0.877	18.142	-0.134	-0.134	0.000	0.000	0.000	0.000
85	A	141	LYS	1	0.782	0.880	21.386	0.077	0.077	0.000	0.000	0.000	0.000
86	A	142	PHE	0	0.028	0.002	19.200	0.014	0.014	0.000	0.000	0.000	0.000
87	A	143	LEU	0	0.033	0.019	19.531	0.012	0.012	0.000	0.000	0.000	0.000
88	A	144	ALA	0	0.020	0.022	23.091	0.008	0.008	0.000	0.000	0.000	0.000
89	A	145	GLN	0	-0.092	-0.058	25.708	0.005	0.005	0.000	0.000	0.000	0.000
90	A	146	ASN	0	-0.091	-0.054	24.067	0.013	0.013	0.000	0.000	0.000	0.000
91	A	147	SER	0	-0.052	-0.039	25.042	0.006	0.006	0.000	0.000	0.000	0.000
92	A	148	ASN	0	-0.042	-0.007	27.101	0.000	0.000	0.000	0.000	0.000	0.000
93	A	149	VAL	0	0.031	0.030	23.399	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.848	-0.884	26.654	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	151	ILE	0	0.002	-0.011	20.415	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.034	-0.007	24.486	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	153	ALA	0	-0.005	0.001	22.601	0.001	0.001	0.000	0.000	0.000	0.000
98	A	154	PHE	0	-0.006	-0.019	24.728	0.002	0.002	0.000	0.000	0.000	0.000
99	A	155	VAL	0	-0.007	-0.002	26.131	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	156	THR	0	0.021	-0.019	27.400	0.010	0.010	0.000	0.000	0.000	0.000
101	A	157	GLN	0	-0.040	-0.023	27.674	0.011	0.011	0.000	0.000	0.000	0.000
102	A	158	ILE	0	0.013	0.000	27.454	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	159	GLY	0	0.035	0.000	28.878	0.010	0.010	0.000	0.000	0.000	0.000
104	A	160	GLU	-1	-0.956	-0.975	30.567	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	161	ILE	0	-0.029	0.002	33.396	0.005	0.005	0.000	0.000	0.000	0.000
106	A	162	LYS	1	0.889	0.926	30.902	0.079	0.079	0.000	0.000	0.000	0.000
107	A	163	MET	0	0.005	0.019	31.909	0.005	0.005	0.000	0.000	0.000	0.000
108	A	164	ASN	0	-0.024	-0.022	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.872	0.904	26.473	0.102	0.102	0.000	0.000	0.000	0.000
110	A	166	ASP	-1	-0.791	-0.883	31.360	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	167	SER	0	-0.008	-0.001	31.539	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	168	PHE	0	-0.022	-0.006	33.474	0.004	0.004	0.000	0.000	0.000	0.000
113	A	169	ASP	-1	-0.779	-0.876	36.815	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	170	PRO	0	-0.003	-0.005	37.264	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	171	GLU	-1	-0.948	-0.975	38.938	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	172	PHE	0	0.010	0.000	29.523	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	173	GLN	0	-0.027	-0.026	32.800	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	174	HIS	0	0.024	0.025	35.044	0.000	0.000	0.000	0.000	0.000	0.000
119	A	175	LEU	0	-0.008	0.001	32.703	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	176	LEU	0	-0.018	-0.009	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	177	ASN	0	-0.006	-0.015	31.580	0.000	0.000	0.000	0.000	0.000	0.000
122	A	178	THR	0	-0.023	-0.002	33.987	0.001	0.001	0.000	0.000	0.000	0.000
123	A	179	ILE	0	-0.068	0.006	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	180	THR	0	0.049	0.001	31.089	0.001	0.001	0.000	0.000	0.000	0.000
125	A	181	ARG	1	0.830	0.859	23.579	0.137	0.137	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.830	-0.891	30.276	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.846	0.912	33.821	0.065	0.065	0.000	0.000	0.000	0.000
128	A	184	VAL	0	-0.004	0.003	28.294	0.000	0.000	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.777	-0.879	29.298	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	186	SER	0	-0.058	-0.018	31.994	0.003	0.003	0.000	0.000	0.000	0.000
131	A	187	MET	0	-0.043	-0.008	33.700	0.006	0.006	0.000	0.000	0.000	0.000
132	A	188	GLY	0	0.028	0.022	34.406	0.000	0.000	0.000	0.000	0.000	0.000
133	A	189	PRO	0	-0.030	-0.046	30.602	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.023	0.001	29.552	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	191	ARG	1	0.745	0.857	25.233	0.175	0.175	0.000	0.000	0.000	0.000
136	A	192	CYS	0	0.022	0.008	29.631	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	193	PRO	0	-0.011	0.000	31.320	0.006	0.006	0.000	0.000	0.000	0.000
138	A	194	ASP	-1	-0.756	-0.861	34.262	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.019	-0.001	36.750	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	196	SER	0	-0.089	-0.051	39.478	0.001	0.001	0.000	0.000	0.000	0.000
141	A	197	VAL	0	0.008	-0.007	34.993	0.000	0.000	0.000	0.000	0.000	0.000
142	A	198	ALA	0	0.032	0.016	34.892	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	199	GLY	0	0.035	0.008	35.822	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	200	LEU	0	-0.017	-0.013	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	201	MET	0	0.005	0.029	31.995	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	202	VAL	0	0.023	0.013	33.485	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	203	LYS	1	0.952	0.974	35.163	0.066	0.066	0.000	0.000	0.000	0.000
148	A	204	GLU	-1	-0.777	-0.864	32.791	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	205	ILE	0	-0.020	-0.019	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	206	GLU	-1	-0.823	-0.921	32.620	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	207	LYS	1	0.784	0.909	35.378	0.091	0.091	0.000	0.000	0.000	0.000
152	A	208	TYR	0	0.007	-0.014	31.874	0.003	0.003	0.000	0.000	0.000	0.000
153	A	209	ARG	1	0.859	0.916	29.580	0.137	0.137	0.000	0.000	0.000	0.000
154	A	210	GLY	0	0.008	0.013	33.717	0.001	0.001	0.000	0.000	0.000	0.000
155	A	211	ASN	0	-0.091	-0.057	35.094	0.002	0.002	0.000	0.000	0.000	0.000
156	A	212	LYS	1	0.850	0.937	33.159	0.090	0.090	0.000	0.000	0.000	0.000
157	A	213	ASP	-1	-0.847	-0.928	29.970	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	214	SER	0	-0.089	-0.079	26.476	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	215	ILE	0	0.020	0.034	27.807	0.000	0.000	0.000	0.000	0.000	0.000
160	A	216	GLY	0	0.037	0.019	24.498	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	217	GLY	0	0.000	-0.020	24.082	0.017	0.017	0.000	0.000	0.000	0.000
162	A	218	VAL	0	-0.059	-0.017	23.579	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	219	VAL	0	0.016	0.018	21.514	0.007	0.007	0.000	0.000	0.000	0.000
164	A	220	THR	0	-0.006	-0.003	23.141	0.000	0.000	0.000	0.000	0.000	0.000
165	A	221	CYS	0	-0.060	-0.024	20.646	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	222	VAL	0	0.025	0.012	23.893	0.010	0.010	0.000	0.000	0.000	0.000
167	A	223	VAL	0	-0.005	-0.008	22.015	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	224	ARG	1	0.809	0.883	25.383	0.073	0.073	0.000	0.000	0.000	0.000
169	A	225	ASN	0	-0.025	-0.043	27.720	0.000	0.000	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.017	0.010	22.469	0.004	0.004	0.000	0.000	0.000	0.000
171	A	227	PRO	0	0.041	0.024	24.774	0.002	0.002	0.000	0.000	0.000	0.000
172	A	228	THR	0	0.017	0.016	25.637	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	229	GLY	0	-0.019	-0.014	24.604	0.005	0.005	0.000	0.000	0.000	0.000
174	A	230	LEU	0	-0.017	0.003	20.247	0.013	0.013	0.000	0.000	0.000	0.000
175	A	231	GLY	0	0.028	-0.004	17.845	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.796	-0.857	14.719	0.177	0.177	0.000	0.000	0.000	0.000
177	A	233	PRO	0	-0.013	-0.004	17.003	0.000	0.000	0.000	0.000	0.000	0.000
178	A	234	CYS	0	-0.057	-0.039	17.612	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	235	PHE	0	-0.011	-0.004	13.684	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	236	ASP	-1	-0.829	-0.904	10.983	0.246	0.246	0.000	0.000	0.000	0.000
181	A	237	LYS	1	0.859	0.945	13.937	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	238	LEU	0	0.027	0.011	16.523	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	239	GLU	-1	-0.806	-0.929	17.038	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	240	ALA	0	-0.017	-0.004	15.028	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	241	MET	0	-0.004	0.004	9.922	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	242	LEU	0	0.002	0.001	12.602	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	243	ALA	0	0.005	0.008	14.539	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.005	-0.008	6.003	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	245	ALA	0	0.034	0.017	10.217	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	246	MET	0	-0.041	0.003	11.233	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	247	LEU	0	-0.001	0.000	11.799	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	248	SER	0	-0.032	-0.003	7.432	-0.149	-0.149	0.000	0.000	0.000	0.000
193	A	249	ILE	0	-0.026	-0.001	9.213	-0.231	-0.231	0.000	0.000	0.000	0.000
194	A	250	PRO	0	0.014	0.002	11.434	0.082	0.082	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.023	-0.017	13.410	0.066	0.066	0.000	0.000	0.000	0.000
196	A	252	SER	0	0.030	0.035	13.383	0.082	0.082	0.000	0.000	0.000	0.000
197	A	253	LYS	1	0.815	0.879	15.213	0.301	0.301	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.044	0.023	17.492	0.030	0.030	0.000	0.000	0.000	0.000
199	A	255	PHE	0	0.028	0.006	17.000	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	256	GLU	-1	-0.813	-0.877	19.030	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	257	ILE	0	0.016	-0.008	21.101	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	258	GLY	0	0.063	0.041	23.899	0.008	0.008	0.000	0.000	0.000	0.000
203	A	259	SER	0	-0.024	-0.022	27.506	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	260	GLY	0	-0.018	0.001	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	261	PHE	0	-0.030	-0.038	22.317	0.008	0.008	0.000	0.000	0.000	0.000
206	A	262	GLN	0	-0.046	-0.022	27.844	0.005	0.005	0.000	0.000	0.000	0.000
207	A	263	GLY	0	0.070	0.041	30.583	0.005	0.005	0.000	0.000	0.000	0.000
208	A	264	VAL	0	-0.052	-0.022	29.007	0.006	0.006	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.097	-0.043	32.089	0.004	0.004	0.000	0.000	0.000	0.000
210	A	266	VAL	0	0.004	0.007	35.159	0.003	0.003	0.000	0.000	0.000	0.000
211	A	267	PRO	0	0.017	-0.002	36.261	0.002	0.002	0.000	0.000	0.000	0.000
212	A	268	GLY	0	0.044	0.026	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	269	SER	0	0.002	0.005	37.190	0.000	0.000	0.000	0.000	0.000	0.000
214	A	270	LYN	0	0.067	0.038	39.433	0.000	0.000	0.000	0.000	0.000	0.000
215	A	271	HIS	0	-0.046	0.001	32.537	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	272	ASN	0	-0.092	-0.080	34.628	0.000	0.000	0.000	0.000	0.000	0.000
217	A	273	ASP	-1	-0.810	-0.903	37.658	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	274	PRO	0	-0.042	-0.035	40.735	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	275	PHE	0	-0.004	0.002	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	276	TYR	0	0.039	0.031	39.879	0.001	0.001	0.000	0.000	0.000	0.000
221	A	277	PHE	0	0.002	0.007	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.035	-0.030	41.890	0.001	0.001	0.000	0.000	0.000	0.000
223	A	287	LYS	1	0.807	0.913	35.546	0.010	0.010	0.000	0.000	0.000	0.000
224	A	288	THR	0	-0.011	-0.004	35.797	0.001	0.001	0.000	0.000	0.000	0.000
225	A	289	ASN	0	0.010	0.002	29.381	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	290	ASN	0	0.054	0.031	31.585	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.031	-0.020	28.598	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.057	0.020	26.031	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	293	GLY	0	-0.007	0.003	25.162	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.022	-0.008	22.039	0.007	0.007	0.000	0.000	0.000	0.000
231	A	295	GLN	0	0.050	0.018	25.464	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	296	GLY	0	0.027	0.023	25.142	0.006	0.006	0.000	0.000	0.000	0.000
233	A	297	GLY	0	-0.059	-0.038	21.018	0.006	0.006	0.000	0.000	0.000	0.000
234	A	298	ILE	0	-0.003	0.010	20.251	0.009	0.009	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.032	-0.003	22.612	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	300	ASN	0	-0.063	-0.072	24.602	0.005	0.005	0.000	0.000	0.000	0.000
237	A	301	GLY	0	0.024	0.020	27.963	0.002	0.002	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-0.856	-0.879	29.734	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	303	ASN	0	-0.003	-0.016	28.370	0.001	0.001	0.000	0.000	0.000	0.000
240	A	304	ILE	0	-0.024	0.006	21.941	0.001	0.001	0.000	0.000	0.000	0.000
241	A	305	TYR	0	-0.052	-0.046	24.849	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	306	PHE	0	0.039	0.007	18.903	0.004	0.004	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.031	-0.006	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	308	VAL	0	0.022	0.010	17.274	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	309	PRO	0	0.007	0.021	19.851	0.000	0.000	0.000	0.000	0.000	0.000
246	A	310	PHE	0	0.003	-0.011	16.420	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	311	LYS	1	0.880	0.942	17.432	0.331	0.331	0.000	0.000	0.000	0.000
248	A	312	SER	0	0.037	0.018	20.987	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	313	VAL	0	-0.041	-0.012	20.242	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	337	ARG	1	0.972	0.980	21.286	0.257	0.257	0.000	0.000	0.000	0.000
251	A	338	HIS	0	0.047	0.052	23.010	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	339	ASP	-1	-0.816	-0.892	23.715	-0.247	-0.247	0.000	0.000	0.000	0.000
253	A	340	PRO	0	0.012	-0.018	25.875	0.010	0.010	0.000	0.000	0.000	0.000
254	A	341	ALA	0	-0.039	0.000	26.458	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.023	0.006	20.203	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	343	THR	0	-0.001	0.003	22.104	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	344	PRO	0	0.051	0.015	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	345	ARG	1	0.863	0.932	22.472	0.254	0.254	0.000	0.000	0.000	0.000
259	A	346	ALA	0	0.021	0.020	18.898	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	347	ILE	0	-0.019	0.011	19.448	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	348	PRO	0	0.055	0.024	20.697	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	349	ILE	0	-0.026	-0.008	14.725	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	350	VAL	0	0.024	0.004	16.258	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	351	GLU	-1	-0.722	-0.835	17.928	-0.158	-0.158	0.000	0.000	0.000	0.000
265	A	352	ALA	0	0.000	0.009	16.166	0.022	0.022	0.000	0.000	0.000	0.000
266	A	353	MET	0	0.018	0.017	9.994	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	354	THR	0	0.007	-0.012	14.305	0.047	0.047	0.000	0.000	0.000	0.000
268	A	355	ALA	0	0.009	0.000	17.034	0.039	0.039	0.000	0.000	0.000	0.000
269	A	356	LEU	0	0.000	-0.007	11.471	0.037	0.037	0.000	0.000	0.000	0.000
270	A	357	VAL	0	-0.017	-0.004	12.527	0.073	0.073	0.000	0.000	0.000	0.000
271	A	358	LEU	0	0.009	0.000	14.409	0.050	0.050	0.000	0.000	0.000	0.000
272	A	359	ALA	0	0.007	0.009	16.095	0.023	0.023	0.000	0.000	0.000	0.000
273	A	360	ASP	-1	-0.724	-0.857	11.356	0.419	0.419	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.001	0.001	14.472	0.023	0.023	0.000	0.000	0.000	0.000
275	A	362	LEU	0	-0.004	0.007	16.817	0.003	0.003	0.000	0.000	0.000	0.000
276	A	363	LEU	0	-0.042	-0.025	15.539	0.001	0.001	0.000	0.000	0.000	0.000
277	A	364	ILE	0	-0.029	-0.020	12.987	0.008	0.008	0.000	0.000	0.000	0.000
278	A	365	GLN	0	-0.037	-0.023	17.311	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	366	LYS	1	1.003	0.994	20.897	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	367	ALA	0	-0.065	-0.020	18.656	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	368	ARG	1	0.737	0.821	16.014	-0.157	-0.157	0.000	0.000	0.000	0.000
282	A	369	ASP	-1	-0.868	-0.917	22.471	0.046	0.046	0.000	0.000	0.000	0.000
283	A	370	PHE	0	-0.088	-0.024	24.015	0.002	0.002	0.000	0.000	0.000	0.000

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