FMO DATABASE

FMODB ID: 52LMZ

Calculation Name: 1IY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IY9

Chain ID: A

ChEMBL ID:

UniProt ID: P70998

Base Structure: X-ray

Registration Date: 2023-09-20

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3959933.263872
FMO2-HF: Nuclear repulsion	3851524.808151
FMO2-HF: Total energy	-108408.455721
FMO2-MP2: Total energy	-108727.177746

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-1.571	1.683	0.009	-1.358	-1.902	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	4	LEU	0	-0.008	0.016	3.469	-1.077	1.340	-0.005	-1.059	-1.353	0.001
4	A	5	TRP	0	-0.039	-0.039	4.978	-0.996	-0.961	-0.001	-0.013	-0.021	0.000
5	A	6	TYR	0	-0.043	-0.025	8.308	0.156	0.156	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.047	-0.038	11.471	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.821	-0.908	14.620	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.852	0.924	18.104	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.109	0.045	20.875	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.001	0.019	23.379	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.952	0.953	24.090	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.072	-0.044	24.602	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.019	0.006	22.876	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.012	0.002	19.930	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.016	0.048	17.248	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.035	-0.032	12.455	0.032	0.032	0.000	0.000	0.000	0.000
17	A	18	MET	0	0.036	0.026	11.450	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.907	0.958	3.350	4.907	5.580	0.017	-0.260	-0.429	0.000
19	A	20	VAL	0	-0.015	-0.016	6.355	-0.187	-0.187	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.064	-0.039	4.061	-0.798	-0.740	-0.001	-0.024	-0.032	0.000
21	A	22	LYS	1	0.894	0.945	4.750	0.339	0.410	-0.001	-0.002	-0.067	0.000
22	A	23	THR	0	0.020	0.017	7.179	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.101	-0.047	10.611	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.060	-0.050	13.681	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.010	0.025	14.992	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.890	-0.952	17.150	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.021	0.000	20.877	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.056	-0.012	23.554	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.898	-0.968	26.413	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.089	-0.050	28.933	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.025	0.017	24.519	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.003	0.006	17.711	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.018	0.024	19.452	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.845	-0.927	15.204	0.159	0.159	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.032	0.008	15.683	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.006	-0.011	9.872	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.848	-0.919	9.246	-1.230	-1.230	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.084	-0.053	8.596	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.890	-0.956	7.655	-1.704	-1.704	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.961	-0.968	9.634	-0.608	-0.608	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.004	-0.039	12.823	0.075	0.075	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.066	0.057	13.245	0.077	0.077	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.042	-0.041	13.381	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.002	0.003	14.157	0.034	0.034	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.025	0.007	15.510	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.013	-0.014	13.616	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.008	-0.003	18.599	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.860	-0.942	21.856	0.039	0.039	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.034	-0.014	18.590	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.056	-0.022	19.089	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.018	-0.004	17.456	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.005	0.027	19.785	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.029	-0.021	20.454	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.002	-0.013	16.826	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.866	-0.949	16.699	-0.414	-0.414	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.851	0.952	17.558	0.499	0.499	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.838	-0.918	19.617	-0.227	-0.227	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.810	-0.904	22.035	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.027	-0.010	23.793	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.005	0.018	26.248	0.017	0.017	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.069	0.023	27.118	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.847	0.937	25.418	0.155	0.155	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.703	-0.858	29.966	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.031	-0.004	31.913	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.020	0.039	32.124	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.014	-0.010	34.270	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.006	-0.020	34.549	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.021	0.034	37.494	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.017	0.024	38.373	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.002	-0.007	38.736	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.008	-0.022	39.665	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.061	-0.037	43.398	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.039	0.029	45.333	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.022	0.009	47.250	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.039	-0.035	48.563	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.030	0.015	44.149	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.920	-0.975	46.067	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.026	-0.011	45.028	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.018	0.002	39.468	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.007	0.011	39.460	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.009	-0.002	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.005	-0.011	35.710	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.048	0.011	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.029	0.023	29.950	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.032	0.017	28.086	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.864	-0.955	24.423	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.001	-0.019	26.211	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.035	0.015	27.958	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.017	-0.007	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.017	0.017	32.032	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.791	0.876	26.256	0.177	0.177	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.778	-0.873	31.048	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.029	0.008	34.021	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.047	-0.012	35.065	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.790	0.892	31.769	0.142	0.142	0.000	0.000	0.000	0.000
96	A	97	HIS	1	0.842	0.933	38.223	0.087	0.087	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.011	-0.005	41.561	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.026	-0.014	44.372	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.012	0.012	41.197	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.865	0.940	44.080	0.053	0.053	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.919	0.955	42.913	0.046	0.046	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.010	0.006	38.430	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.008	-0.009	39.181	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.013	-0.001	31.607	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.017	0.003	36.056	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.844	-0.940	30.127	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.047	0.034	31.456	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.767	-0.882	26.985	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.012	0.000	29.047	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.893	0.944	25.063	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.031	0.041	24.254	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.012	0.002	24.832	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.993	-0.994	25.011	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.020	-0.011	20.557	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.032	0.022	21.288	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.882	0.946	23.074	0.075	0.075	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.898	0.964	19.882	0.134	0.134	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.028	-0.028	16.726	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.040	0.042	18.643	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.068	0.044	20.669	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.040	-0.028	22.138	0.023	0.023	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.035	-0.013	21.757	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.046	0.013	25.223	0.015	0.015	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.037	-0.021	27.077	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.949	0.973	28.720	0.126	0.126	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.001	-0.003	29.321	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.988	-0.982	32.057	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.867	-0.936	34.516	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.010	-0.007	37.100	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.795	0.894	39.793	0.084	0.084	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.044	-0.019	35.306	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.908	-0.950	38.654	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.004	-0.009	33.210	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.063	-0.031	36.461	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.002	0.002	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.920	-0.975	35.310	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.840	-0.921	36.381	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.067	0.027	36.605	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.035	0.011	35.791	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.038	-0.038	40.391	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.016	0.026	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.012	0.004	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.013	-0.005	43.814	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.862	0.924	45.967	0.014	0.014	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.044	0.042	45.713	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-1.002	-1.007	48.148	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.090	-0.055	50.672	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.005	0.017	47.157	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.059	-0.046	43.780	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.789	-0.879	46.065	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.012	-0.014	40.898	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.014	0.010	40.176	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.062	-0.016	35.765	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.027	-0.031	36.455	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.902	-0.926	30.327	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.051	0.034	32.912	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.012	-0.008	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.960	-0.989	36.497	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.081	-0.034	36.961	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.027	0.017	35.247	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.035	0.032	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.018	-0.044	40.113	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.055	0.053	43.354	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.036	-0.028	44.649	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.019	-0.006	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.009	-0.015	47.460	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.019	0.024	48.610	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.057	0.017	50.410	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.959	0.987	43.443	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.025	-0.018	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.003	-0.010	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.112	0.038	40.613	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.060	0.025	45.827	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.013	-0.010	46.818	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.000	0.001	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.014	-0.017	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.851	0.954	49.024	0.019	0.019	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.049	0.035	46.046	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.038	-0.007	44.858	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.924	0.968	48.378	0.042	0.042	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.948	-0.989	51.250	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.864	-0.913	52.168	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.031	-0.018	48.324	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.045	-0.032	43.207	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.011	0.000	40.485	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.018	0.003	36.672	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.028	0.018	36.292	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.031	0.031	29.646	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.057	-0.068	33.867	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.796	-0.904	30.097	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.030	0.031	29.455	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.007	-0.019	31.721	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	TRP	0	-0.030	-0.013	30.579	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.049	-0.035	26.534	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.016	-0.005	31.079	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.019	0.011	33.629	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.904	-0.963	36.703	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.016	-0.002	34.212	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.038	0.025	35.315	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.037	-0.019	38.901	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.030	-0.038	40.723	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.049	0.042	38.515	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.014	0.013	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.890	0.947	43.637	0.015	0.015	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.853	-0.943	44.635	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.060	-0.023	42.776	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.894	0.956	46.091	0.031	0.031	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.986	-0.993	48.916	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.045	-0.017	48.475	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.049	-0.014	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.020	0.002	50.257	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.039	-0.016	47.657	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.018	-0.017	44.714	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.852	0.954	43.831	0.049	0.049	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.055	0.021	38.137	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.035	-0.041	35.849	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.008	-0.013	33.713	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.013	-0.012	31.145	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.054	-0.023	25.907	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.019	0.013	23.792	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.036	-0.024	21.116	0.013	0.013	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.013	-0.003	18.272	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.044	-0.023	20.638	0.022	0.022	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.039	0.012	23.673	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.029	-0.028	25.025	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.002	0.022	25.558	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.051	-0.023	26.356	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	229	TRP	0	0.018	-0.005	27.677	0.005	0.005	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.020	-0.008	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.004	0.008	30.854	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.023	0.019	36.149	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.030	-0.010	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.033	0.015	42.016	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.049	-0.053	45.116	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.862	0.916	47.737	0.034	0.034	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.914	0.961	50.804	0.039	0.039	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.033	-0.031	49.036	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.785	-0.886	48.827	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.035	0.017	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.034	-0.023	44.574	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.058	-0.036	47.456	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.035	0.000	45.662	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.920	-0.952	48.832	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.884	-0.965	48.719	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.027	-0.027	48.685	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.847	0.935	45.981	0.065	0.065	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.049	-0.030	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.015	-0.012	41.635	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.925	-0.953	41.471	-0.098	-0.098	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.040	-0.028	37.181	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.934	-0.960	32.676	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.086	-0.043	32.472	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.912	0.952	25.216	0.233	0.233	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.013	-0.007	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.007	-0.065	31.563	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.015	0.034	34.885	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.947	0.988	38.102	0.082	0.082	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.870	-0.949	40.718	-0.084	-0.084	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.020	-0.007	35.279	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	HIS	0	-0.025	0.031	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.923	0.956	40.374	0.067	0.067	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.002	-0.003	39.380	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.020	0.016	37.129	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	PHE	0	-0.012	-0.011	38.458	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.064	-0.010	40.960	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.005	0.002	39.007	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.008	0.011	36.595	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.924	0.955	39.859	0.039	0.039	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.013	-0.009	34.720	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.045	0.031	36.856	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.019	-0.018	39.818	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.908	-0.956	43.028	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.051	0.003	37.942	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.047	-0.018	42.535	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)