FMO DATABASE

FMODB ID: 761QK

Calculation Name: 1IPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IPA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SID4

Base Structure: X-ray

Registration Date: 2023-09-24

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3223420.282273
FMO2-HF: Nuclear repulsion	3124585.600737
FMO2-HF: Total energy	-98834.681536
FMO2-MP2: Total energy	-99129.083276

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.
-1.894	-0.26	0.002	-0.197	-1.438	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 : -0.015 / q_NPA : -0.020

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	ILE	0	-0.060	-0.023	3.334	0.757	1.906	0.005	-0.114	-1.040	0.002
4	A	4	THR	0	0.069	0.013	5.500	0.124	0.124	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.022	0.014	8.603	0.033	0.033	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.038	0.000	10.215	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	-0.002	12.717	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.029	0.011	5.742	0.111	0.111	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.056	0.014	9.302	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.901	0.941	8.083	-0.557	-0.557	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.025	0.003	8.644	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.957	11.498	-0.218	-0.218	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.923	-0.959	13.622	0.244	0.244	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	-0.004	11.437	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.049	0.021	15.222	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.950	0.989	17.365	-0.144	-0.144	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.002	17.475	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.017	0.022	19.989	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.971	-0.974	22.463	0.076	0.076	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.904	0.946	24.972	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.998	0.987	27.304	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.031	-0.018	22.422	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.837	0.934	22.912	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.848	-0.941	24.308	0.056	0.056	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.113	-0.043	25.226	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.014	-0.005	18.998	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.932	0.977	22.745	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.779	0.851	18.175	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.021	0.010	20.848	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.011	0.010	16.233	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.005	0.011	18.911	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.727	-0.859	19.262	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.011	0.000	19.570	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.049	0.032	20.183	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.953	0.985	21.235	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.881	-0.961	23.475	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.014	-0.021	17.690	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.860	-0.923	21.924	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.944	0.972	23.971	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.003	0.005	23.436	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.011	20.375	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.050	-0.035	24.609	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.006	0.013	27.809	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.011	0.006	27.616	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.067	-0.020	23.038	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.882	-0.921	22.108	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.043	0.017	17.282	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.886	-0.903	15.628	0.138	0.138	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.051	0.030	10.471	0.070	0.070	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.025	0.022	11.481	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.043	-0.023	9.596	0.079	0.079	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.047	0.005	9.499	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.003	0.036	9.756	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.865	-0.963	7.791	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.049	-0.027	9.159	0.038	0.038	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.024	0.003	11.978	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.024	-0.015	13.451	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.010	0.026	16.310	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.061	-0.005	19.900	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.905	-0.949	21.941	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.777	-0.928	17.720	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.030	-0.002	15.217	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.012	-0.016	18.644	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.007	0.008	19.136	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.063	-0.036	9.968	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.017	-0.016	16.277	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.032	0.009	18.171	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.029	-0.005	14.527	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.034	0.002	17.171	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.796	0.882	17.625	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.062	0.030	18.761	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.025	0.004	15.189	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.854	0.922	13.842	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.045	-0.001	13.134	0.057	0.057	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.035	0.027	8.806	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.023	0.004	7.669	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.033	4.821	0.471	0.652	-0.001	-0.017	-0.163	0.000
78	A	78	GLU	-1	-0.862	-0.897	4.434	-2.249	-1.847	-0.001	-0.053	-0.348	0.000
79	A	79	VAL	0	-0.020	-0.045	5.761	-0.188	-0.286	-0.001	-0.013	0.113	0.000
80	A	80	SER	0	0.040	0.030	8.496	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.853	-0.931	10.632	0.082	0.082	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.062	-0.042	14.170	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.037	-0.019	9.807	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.035	0.015	12.981	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.989	0.989	14.827	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.864	0.943	15.295	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.026	12.882	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.044	-0.016	17.289	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.062	-0.021	20.017	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.829	0.915	22.680	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.907	-0.935	23.902	0.045	0.045	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.050	-0.035	22.576	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.036	-0.027	18.356	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.033	0.000	19.047	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.035	0.011	15.691	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	-0.009	13.878	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.001	0.003	14.531	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.006	0.012	14.383	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.053	-0.015	14.294	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.033	0.004	16.572	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.968	0.976	19.924	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.093	-0.055	22.184	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.031	0.012	25.471	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.949	-0.962	28.066	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.880	0.919	28.963	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.038	0.045	33.404	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.046	-0.031	36.456	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.937	-0.956	39.454	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.926	-0.950	41.752	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.113	-0.122	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.929	0.964	45.782	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.022	0.006	48.843	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.013	-0.032	48.408	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.000	-0.019	50.665	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.909	-0.972	49.936	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.056	-0.015	48.698	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.047	0.058	46.839	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.000	-0.011	46.447	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.001	0.010	42.901	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.009	-0.013	45.143	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.020	-0.011	42.962	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.029	-0.002	44.840	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.064	0.030	44.991	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.038	-0.004	39.467	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.875	-0.947	39.091	0.027	0.027	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.881	0.945	36.272	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.042	0.015	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.031	0.013	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.047	0.015	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.003	0.001	34.317	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.032	0.004	33.244	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.007	0.003	34.207	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.004	-0.010	36.490	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.010	-0.004	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.959	0.993	33.625	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.039	-0.030	36.660	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.009	-0.004	40.306	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.947	-0.970	36.817	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.028	-0.004	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.048	-0.024	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.007	0.010	42.298	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.054	-0.024	42.765	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.756	-0.822	42.532	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.042	-0.046	41.908	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.005	0.013	40.249	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.035	-0.016	41.597	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.003	-0.019	39.454	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.020	0.012	42.677	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.006	-0.011	42.923	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.047	-0.010	39.289	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.076	0.036	35.262	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.866	-0.961	29.931	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.027	0.003	31.350	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	0.011	25.956	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.031	0.005	25.769	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.077	0.018	23.190	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.028	0.003	25.342	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.015	0.015	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.041	0.025	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.972	0.988	26.328	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.051	-0.031	27.888	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.023	0.032	30.648	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.097	-0.053	28.973	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.017	-0.005	28.137	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.022	0.019	28.766	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.017	-0.016	29.546	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.066	-0.039	25.261	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.045	-0.019	30.568	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.039	0.039	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.934	0.993	36.668	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.005	-0.012	36.550	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.029	-0.021	37.983	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.025	-0.001	39.605	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.001	0.000	41.463	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.054	-0.064	44.495	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.811	-0.938	47.092	0.017	0.017	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.008	-0.001	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.790	-0.834	47.108	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.023	-0.010	46.596	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.020	-0.019	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.892	-0.951	53.146	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.015	-0.008	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.025	-0.019	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.898	0.950	53.522	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.023	0.019	54.012	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.061	-0.041	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.079	-0.032	55.555	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.010	0.002	51.185	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.025	-0.009	55.794	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.005	-0.007	53.029	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.019	0.013	54.632	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.006	-0.008	53.928	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.010	0.005	52.008	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.017	-0.027	53.964	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.012	-0.003	54.652	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.018	-0.019	57.083	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.020	0.046	59.473	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.907	-0.968	61.256	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.011	0.013	62.087	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.010	-0.004	59.282	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.026	-0.040	52.907	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TRP	0	-0.061	-0.028	54.929	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.902	-0.951	58.187	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.026	0.010	57.714	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.001	-0.002	59.053	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.035	-0.030	53.063	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.939	0.972	54.590	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.039	-0.045	52.809	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.005	0.034	52.283	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.005	0.000	52.379	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.018	50.620	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.012	0.002	49.743	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.020	0.019	49.071	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.020	-0.022	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.035	0.018	47.751	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.022	-0.009	45.711	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.889	-0.961	43.598	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.044	-0.009	44.540	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.970	-0.995	48.938	0.019	0.019	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.005	0.020	50.913	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.018	-0.009	50.587	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.962	49.614	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.063	0.023	55.278	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.041	0.022	55.499	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.010	-0.019	49.973	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.045	-0.020	55.772	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.957	-0.975	58.739	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.006	0.006	57.195	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.048	-0.028	57.365	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.004	0.010	58.835	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.028	-0.019	59.403	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.006	0.008	58.584	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	0.020	55.697	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.898	0.972	56.186	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.008	-0.002	50.738	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.045	-0.012	54.912	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.018	0.013	51.836	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.008	-0.022	55.859	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.017	-0.009	55.974	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.016	-0.007	53.965	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.043	-0.009	50.683	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.877	-0.936	51.674	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.030	-0.011	49.262	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.005	-0.009	47.013	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.056	0.044	39.781	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.068	0.016	41.612	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.052	-0.032	39.840	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.028	0.021	41.858	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.030	0.004	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.003	0.003	43.609	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.018	0.012	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.024	-0.005	45.126	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.006	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.018	0.013	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.009	-0.010	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.772	-0.835	48.456	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.010	-0.002	50.186	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.016	-0.002	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.812	0.878	50.278	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.005	-0.023	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.890	0.965	51.503	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.085	-0.034	49.889	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.056	-0.014	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000

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