FMO DATABASE

FMODB ID: JQQ59

Calculation Name: 1XG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2D5

Base Structure: X-ray

Registration Date: 2023-09-21

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3495923.674717
FMO2-HF: Nuclear repulsion	3396475.173124
FMO2-HF: Total energy	-99448.501593
FMO2-MP2: Total energy	-99741.525897

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:HIS)

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

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.
-6.993	0.785	4.485	-3.009	-9.253	-0.003

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

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 : -0.013

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	0	GLY	0	0.033	0.020	3.844	-1.814	-0.547	-0.004	-0.609	-0.653	0.002
4	A	1	SER	0	0.018	0.003	6.766	0.541	0.541	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.860	0.895	9.759	-0.501	-0.501	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.785	-0.893	13.198	0.697	0.697	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.011	-0.001	10.227	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.039	-0.019	12.065	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.803	-0.882	14.640	0.221	0.221	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.016	0.013	16.896	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.026	-0.016	14.613	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.828	0.891	18.415	-0.276	-0.276	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.001	0.013	20.246	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.074	-0.026	20.580	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.075	0.041	22.338	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.045	-0.038	22.625	0.008	0.008	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.882	-0.941	24.472	0.130	0.130	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.073	0.035	26.019	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.023	-0.017	22.770	0.008	0.008	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.825	0.899	24.751	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.818	-0.907	28.156	0.143	0.143	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.007	0.003	24.913	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.755	-0.847	24.627	0.115	0.115	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.825	-0.887	28.352	0.068	0.068	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.773	0.880	31.364	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.027	-0.002	28.431	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.808	-0.858	27.120	0.134	0.134	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.896	0.931	29.516	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.041	-0.038	28.046	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	27	PHE	0	0.039	0.028	30.785	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	28	TYR	0	0.019	0.008	32.461	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.010	-0.005	34.795	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.025	-0.021	32.240	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	31	GLN	0	0.005	0.006	36.206	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.019	-0.016	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.027	-0.012	38.163	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.002	0.001	39.302	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.890	0.945	41.176	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.039	-0.001	44.084	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.035	-0.018	42.047	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.739	-0.862	44.240	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.005	-0.012	41.526	0.000	0.000	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.812	-0.897	40.029	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.026	0.012	39.651	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	42	PHE	0	-0.013	-0.003	36.417	0.000	0.000	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.013	0.007	34.367	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.808	0.891	34.948	0.038	0.038	0.000	0.000	0.000	0.000
48	A	45	LEU	0	0.015	0.005	35.873	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.001	0.009	31.644	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	ILE	0	0.005	0.015	30.823	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.016	0.005	31.310	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	49	ASN	0	0.070	0.044	32.747	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	50	SER	0	-0.013	-0.005	27.802	0.009	0.009	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.030	-0.010	27.393	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.019	0.007	28.798	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	53	SER	0	0.005	0.009	27.719	0.012	0.012	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.050	-0.030	24.507	0.007	0.007	0.000	0.000	0.000	0.000
58	A	55	GLN	0	0.031	0.010	24.464	0.002	0.002	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.004	0.019	26.933	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	57	THR	0	-0.061	-0.055	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	58	GLY	0	0.018	0.005	31.394	0.001	0.001	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.821	0.897	30.117	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	60	GLY	0	0.041	0.021	28.593	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.768	-0.885	29.573	0.133	0.133	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.818	-0.888	32.077	0.083	0.083	0.000	0.000	0.000	0.000
66	A	63	TRP	0	-0.023	-0.018	30.611	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	64	TRP	0	0.012	0.009	29.148	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	65	TRP	0	0.023	0.011	34.050	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.859	-0.915	36.996	0.031	0.031	0.000	0.000	0.000	0.000
70	A	67	PHE	0	0.013	-0.001	35.984	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	68	ALA	0	0.028	0.018	37.934	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.927	0.980	39.324	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	70	TYR	0	-0.041	-0.015	41.179	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.055	0.016	39.053	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.001	-0.012	43.074	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.007	-0.002	45.011	0.000	0.000	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.776	0.898	44.710	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.818	-0.900	46.630	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.121	-0.081	42.950	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.739	-0.841	46.405	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.090	-0.062	43.022	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.073	0.025	38.388	0.004	0.004	0.000	0.000	0.000	0.000
83	A	80	TRP	0	-0.036	-0.036	39.313	0.002	0.002	0.000	0.000	0.000	0.000
84	A	81	LYS	1	0.880	0.923	40.548	0.035	0.035	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.029	0.018	42.646	0.003	0.003	0.000	0.000	0.000	0.000
86	A	83	TYR	0	-0.017	-0.056	35.870	0.005	0.005	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.031	-0.015	40.057	0.002	0.002	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.793	-0.877	41.873	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	86	PHE	0	-0.042	0.001	37.387	0.005	0.005	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.002	-0.011	35.005	0.004	0.004	0.000	0.000	0.000	0.000
91	A	88	PRO	0	-0.016	-0.016	38.437	0.005	0.005	0.000	0.000	0.000	0.000
92	A	89	LYS	1	0.824	0.900	40.618	0.009	0.009	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.073	-0.008	37.448	0.007	0.007	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.860	0.902	36.257	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.013	-0.012	33.556	0.009	0.009	0.000	0.000	0.000	0.000
96	A	93	ASN	0	-0.001	0.000	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.990	1.007	33.997	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.934	0.951	28.215	0.006	0.006	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.004	-0.013	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.052	0.035	32.272	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.862	-0.917	35.155	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.025	0.013	30.393	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.752	0.872	29.586	0.013	0.013	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.048	0.027	32.738	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.001	0.000	34.186	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.841	0.919	26.263	0.098	0.098	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.016	0.012	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.926	0.962	35.141	0.092	0.092	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.778	0.877	29.381	0.158	0.158	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.014	-0.004	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.772	-0.857	34.267	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.031	0.034	37.845	0.003	0.003	0.000	0.000	0.000	0.000
113	A	110	PHE	0	0.005	-0.002	32.033	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.005	-0.002	34.236	0.003	0.003	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.010	-0.023	37.697	0.007	0.007	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.111	-0.061	38.237	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.054	-0.004	35.077	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.053	0.003	39.726	0.006	0.006	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.032	-0.006	39.763	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.873	0.923	39.573	0.029	0.029	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.790	-0.863	37.710	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.028	-0.010	34.888	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.773	-0.859	34.724	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	121	GLY	0	0.010	0.001	35.161	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	TYR	0	0.014	-0.017	30.708	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	123	TYR	0	-0.043	-0.048	30.115	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.828	0.901	30.318	0.030	0.030	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.052	-0.015	29.108	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.034	0.027	25.731	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.863	0.915	22.024	0.164	0.164	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.031	0.013	24.903	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	129	LEU	0	0.027	0.027	27.993	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	130	TRP	0	-0.002	-0.009	18.024	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.818	0.879	20.305	0.253	0.253	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.002	0.019	25.614	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.016	-0.002	26.473	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.040	-0.007	21.538	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.962	0.987	25.347	0.156	0.156	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.003	0.016	28.233	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	137	MET	0	-0.031	0.000	26.749	0.004	0.004	0.000	0.000	0.000	0.000
141	A	138	GLY	0	-0.001	0.021	26.055	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.062	-0.035	21.830	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.904	0.900	14.297	0.501	0.501	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.740	-0.856	16.817	-0.277	-0.277	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.761	-0.850	13.778	-0.395	-0.395	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.042	-0.010	16.521	0.048	0.048	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.968	0.970	17.627	0.071	0.071	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.008	0.013	19.397	0.025	0.025	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.002	0.025	22.104	0.015	0.015	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.045	0.022	18.122	0.010	0.010	0.000	0.000	0.000	0.000
151	A	148	PHE	0	0.025	0.012	21.370	0.016	0.016	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.014	-0.025	23.331	0.009	0.009	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.016	-0.003	23.688	0.003	0.003	0.000	0.000	0.000	0.000
154	A	151	LYS	1	0.828	0.898	22.011	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.019	0.030	25.057	0.013	0.013	0.000	0.000	0.000	0.000
156	A	153	PHE	0	0.009	0.006	28.414	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.050	0.027	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.098	-0.080	26.415	0.005	0.005	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.038	0.012	30.835	0.001	0.001	0.000	0.000	0.000	0.000
160	A	157	SER	0	0.007	-0.010	32.227	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.698	0.836	27.297	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.011	0.007	34.004	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	ALA	0	-0.013	-0.010	37.009	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.033	-0.020	35.512	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.030	-0.008	38.587	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.931	0.982	33.754	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	PHE	0	0.054	0.032	26.963	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.030	-0.020	28.616	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.022	0.035	24.717	0.005	0.005	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.036	-0.052	22.236	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.001	-0.014	21.705	0.003	0.003	0.000	0.000	0.000	0.000
172	A	169	MET	0	0.025	0.035	16.497	0.006	0.006	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.804	-0.909	16.477	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.037	-0.008	16.708	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	172	PRO	0	-0.007	-0.008	13.691	0.042	0.042	0.000	0.000	0.000	0.000
176	A	173	ILE	0	0.054	0.026	12.971	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	174	PRO	0	0.013	-0.007	15.730	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.759	-0.846	11.258	0.020	0.020	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.839	-0.939	15.534	0.190	0.190	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.010	-0.007	15.643	0.048	0.048	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.864	0.925	16.060	-0.252	-0.252	0.000	0.000	0.000	0.000
182	A	179	ILE	0	0.055	0.033	13.602	0.103	0.103	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.808	0.897	11.465	0.120	0.120	0.000	0.000	0.000	0.000
184	A	181	SER	0	0.003	0.008	11.873	0.237	0.237	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.035	0.036	13.402	0.125	0.125	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.025	-0.001	7.741	0.095	0.095	0.000	0.000	0.000	0.000
187	A	184	SER	0	-0.060	-0.040	8.550	0.485	0.485	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.885	0.941	9.893	-0.779	-0.779	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.008	0.017	8.178	0.007	0.007	0.000	0.000	0.000	0.000
190	A	187	THR	0	-0.009	-0.006	2.561	2.719	3.931	0.386	-0.619	-0.979	-0.005
191	A	188	GLN	0	0.021	0.006	3.438	-2.770	-2.153	0.011	-0.173	-0.453	0.000
192	A	189	GLU	-1	-0.865	-0.915	2.417	-8.882	-3.863	3.878	-2.734	-6.163	-0.004
193	A	190	LYS	1	0.795	0.894	3.487	-1.421	-2.216	0.202	1.218	-0.626	0.004
194	A	191	PRO	0	0.053	0.013	6.798	0.015	0.015	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.031	-0.018	9.164	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	193	LYS	1	0.940	0.974	5.818	1.902	1.902	0.000	0.000	0.000	0.000
197	A	194	PHE	0	0.032	0.033	4.705	-0.308	-0.184	-0.001	-0.008	-0.115	0.000
198	A	195	TRP	0	0.080	0.001	6.683	-0.189	-0.189	0.000	0.000	0.000	0.000
199	A	196	MET	0	-0.060	0.005	9.796	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	197	LYS	1	0.812	0.902	3.413	1.479	1.813	0.013	-0.084	-0.264	0.000
201	A	198	ILE	0	0.035	0.013	8.855	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.038	0.029	11.230	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	200	GLN	0	-0.044	-0.059	12.418	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.825	-0.877	10.907	0.204	0.204	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.052	-0.032	14.075	0.012	0.012	0.000	0.000	0.000	0.000
206	A	203	GLY	0	0.020	0.016	16.680	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.019	-0.008	17.704	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	205	PRO	0	-0.009	-0.007	17.068	0.014	0.014	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.049	0.020	14.128	0.042	0.042	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.053	-0.023	16.348	0.041	0.041	0.000	0.000	0.000	0.000
211	A	208	HIS	0	-0.001	-0.018	19.750	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.014	0.021	14.712	0.023	0.023	0.000	0.000	0.000	0.000
213	A	210	ASP	-1	-0.797	-0.908	17.963	0.253	0.253	0.000	0.000	0.000	0.000
214	A	211	SER	0	-0.048	-0.058	18.726	0.012	0.012	0.000	0.000	0.000	0.000
215	A	212	LEU	0	0.001	0.020	19.241	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	213	ILE	0	-0.003	0.011	14.666	0.022	0.022	0.000	0.000	0.000	0.000
217	A	214	TRP	0	-0.060	-0.040	18.890	0.012	0.012	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.032	-0.021	21.665	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	216	LEU	0	0.028	0.020	19.949	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.034	0.011	17.548	0.024	0.024	0.000	0.000	0.000	0.000
221	A	218	GLY	0	0.009	-0.003	21.706	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	219	ASN	0	0.007	0.016	25.563	0.014	0.014	0.000	0.000	0.000	0.000
223	A	220	ALA	0	0.013	0.010	27.252	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.814	-0.891	29.195	0.167	0.167	0.000	0.000	0.000	0.000
225	A	222	LEU	0	0.023	-0.007	26.752	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	THR	0	-0.054	-0.050	31.101	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	224	PRO	0	-0.018	0.003	33.306	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	225	LEU	0	-0.040	-0.006	28.456	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	226	ASP	-1	-0.751	-0.893	31.976	0.171	0.171	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.025	-0.009	31.288	0.015	0.015	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.806	-0.895	29.626	0.242	0.242	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.085	-0.031	25.874	0.023	0.023	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.918	0.962	26.333	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.009	-0.017	26.562	0.031	0.031	0.000	0.000	0.000	0.000
235	A	232	LYS	1	0.887	0.944	23.096	-0.196	-0.196	0.000	0.000	0.000	0.000
236	A	233	LEU	0	0.019	0.011	22.118	0.044	0.044	0.000	0.000	0.000	0.000
237	A	234	MET	0	-0.028	0.004	22.270	0.038	0.038	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.814	0.905	18.380	-0.629	-0.629	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.003	-0.008	16.282	0.070	0.070	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.006	-0.030	17.661	0.062	0.062	0.000	0.000	0.000	0.000
241	A	238	GLU	-1	-0.849	-0.917	18.392	0.740	0.740	0.000	0.000	0.000	0.000
242	A	239	LEU	0	-0.007	0.001	14.653	0.086	0.086	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.078	-0.039	13.541	0.177	0.177	0.000	0.000	0.000	0.000
244	A	241	GLY	0	-0.020	0.001	14.793	0.080	0.080	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.070	-0.036	16.636	-0.052	-0.052	0.000	0.000	0.000	0.000

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