FMO DATABASE

FMODB ID: 39G9L

Calculation Name: 1PQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PQZ

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661544.704697
FMO2-HF: Nuclear repulsion	2568047.033768
FMO2-HF: Total energy	-93497.670929
FMO2-MP2: Total energy	-93769.119973

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-6.895	-3.16	2.902	-3.401	-3.235	-0.024

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.017

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	7	GLU	-1	-0.856	-0.896	3.792	-3.326	-2.217	-0.005	-0.684	-0.420	0.004
4	A	8	SER	0	-0.067	-0.050	4.455	0.542	0.692	-0.001	-0.027	-0.122	0.000
5	A	9	GLY	0	-0.020	-0.014	5.772	0.589	0.589	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.047	-0.015	8.633	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.777	0.865	9.952	0.849	0.849	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.061	-0.065	12.847	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.006	0.008	15.202	0.030	0.030	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.011	-0.023	17.025	0.013	0.013	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.003	0.000	20.830	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.006	-0.013	23.228	0.001	0.001	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.010	0.004	26.957	0.006	0.006	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.027	-0.003	29.259	0.003	0.003	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.849	-0.917	32.793	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.043	0.005	35.455	0.003	0.003	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.070	-0.016	38.099	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.056	-0.018	39.495	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ASN	0	0.007	-0.008	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.096	-0.069	33.238	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.048	0.033	32.519	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.949	0.988	29.851	0.107	0.107	0.000	0.000	0.000	0.000
23	A	27	CYS	0	-0.019	-0.008	25.872	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.038	-0.025	21.921	0.001	0.001	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.066	0.032	20.232	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.039	-0.014	15.878	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.036	0.020	15.270	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	HIS	1	0.832	0.908	9.733	0.889	0.889	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.052	0.023	8.647	0.129	0.129	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.770	-0.850	4.093	-2.052	-1.924	-0.001	-0.016	-0.111	0.000
31	A	35	GLY	0	0.056	0.030	4.650	-0.966	-0.913	-0.001	-0.007	-0.045	0.000
32	A	36	GLU	-1	-0.844	-0.890	6.631	-0.598	-0.598	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.028	-0.015	8.752	0.110	0.110	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.012	-0.018	12.431	0.029	0.029	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.007	-0.008	14.910	0.079	0.079	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.041	0.029	17.501	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.009	-0.002	19.930	0.033	0.033	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.061	0.014	22.989	0.006	0.006	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.033	-0.024	25.846	0.012	0.012	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.014	-0.006	28.521	0.011	0.011	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.952	0.991	27.896	0.149	0.149	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.018	-0.011	22.179	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	47	HIS	0	-0.048	-0.020	20.843	0.023	0.023	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.040	0.015	20.027	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.050	-0.018	15.562	0.026	0.026	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.063	0.037	15.280	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.897	0.951	15.309	0.404	0.404	0.000	0.000	0.000	0.000
48	A	52	TRP	0	0.028	0.017	12.599	0.071	0.071	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.062	0.010	17.252	0.036	0.036	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.067	0.031	18.789	0.032	0.032	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.054	-0.006	22.576	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.010	0.012	24.728	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	HIS	0	0.029	0.019	19.842	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.007	0.010	21.579	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.874	-0.933	22.985	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.847	-0.916	23.237	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.740	-0.818	18.553	-0.367	-0.367	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.000	0.017	22.382	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.773	0.876	25.227	0.172	0.172	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.724	-0.823	21.890	-0.167	-0.167	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.041	0.029	18.746	0.004	0.004	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.009	0.001	24.222	0.014	0.014	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.722	0.827	24.707	0.165	0.165	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.018	-0.031	22.591	0.006	0.006	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.952	0.989	27.180	0.118	0.118	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.838	-0.905	26.829	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.005	0.006	24.702	0.006	0.006	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.030	-0.030	28.480	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.003	0.017	31.632	0.008	0.008	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.873	-0.921	29.721	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.011	0.021	30.743	0.004	0.004	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.846	-0.930	32.732	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.768	0.859	34.054	0.076	0.076	0.000	0.000	0.000	0.000
74	A	79	MET	0	0.035	0.020	31.252	0.007	0.007	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.043	0.023	35.464	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.130	-0.068	37.753	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.057	-0.026	38.032	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.055	-0.012	38.287	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.027	0.023	34.079	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.023	-0.030	31.288	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.021	0.012	34.186	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.044	-0.019	36.011	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.000	0.008	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.907	0.950	31.513	0.072	0.072	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.050	-0.018	25.385	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.016	0.013	25.944	0.005	0.005	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.052	-0.023	20.323	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.008	0.001	20.755	0.017	0.017	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.828	-0.883	14.606	-0.493	-0.493	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.012	-0.019	17.558	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.045	0.030	13.976	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	97	CYS	0	0.013	-0.014	13.104	0.059	0.059	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.030	0.003	9.056	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.048	0.004	11.597	0.068	0.068	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.892	0.929	13.242	0.016	0.016	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.008	-0.009	15.196	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.851	-0.898	14.848	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.927	0.965	17.520	0.087	0.087	0.000	0.000	0.000	0.000
99	A	104	HIS	1	0.876	0.947	16.190	0.143	0.143	0.000	0.000	0.000	0.000
100	A	105	TYR	0	0.082	0.036	20.109	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.050	0.019	21.738	0.009	0.009	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.000	0.004	23.737	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.774	-0.905	27.103	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.025	-0.011	23.193	0.007	0.007	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.068	-0.023	23.202	0.009	0.009	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.908	-0.958	19.346	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.059	-0.056	23.198	0.009	0.009	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.944	-0.954	25.800	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.899	-0.940	21.604	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.910	-0.939	24.521	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.020	-0.039	23.978	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.003	0.016	26.433	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.067	-0.042	27.048	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.003	-0.005	27.022	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.018	-0.003	25.509	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.087	0.043	25.027	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.823	-0.900	23.399	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.856	0.929	22.444	0.159	0.159	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.031	-0.006	18.893	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.801	0.867	18.294	0.065	0.065	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.827	-0.903	20.019	-0.132	-0.132	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.030	0.016	13.643	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.852	0.910	15.007	0.122	0.122	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.851	0.911	16.672	0.329	0.329	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.013	0.020	9.114	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.063	-0.028	12.070	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.942	-0.985	13.675	-0.282	-0.282	0.000	0.000	0.000	0.000
128	A	134	TYR	0	-0.003	-0.045	12.936	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.829	0.872	6.201	0.880	0.880	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.882	0.950	10.791	0.201	0.201	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.011	0.005	13.672	0.014	0.014	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.009	0.008	8.904	0.019	0.019	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.002	0.002	9.216	0.025	0.025	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.007	0.006	12.144	0.050	0.050	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.091	-0.056	13.592	0.025	0.025	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.028	-0.005	12.894	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.039	-0.019	13.802	0.064	0.064	0.000	0.000	0.000	0.000
138	A	144	SER	0	0.039	0.017	14.548	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	145	PRO	0	0.000	-0.010	14.055	0.006	0.006	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.040	-0.002	16.386	0.046	0.046	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.021	-0.017	16.093	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.787	-0.884	20.004	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.037	-0.001	21.538	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.896	-0.960	23.755	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.904	0.949	25.704	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.917	0.964	28.105	0.008	0.008	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.025	0.017	29.850	0.006	0.006	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.017	-0.027	29.611	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.009	0.015	31.614	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.898	0.938	33.920	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.858	-0.931	35.977	0.031	0.031	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.002	0.009	36.561	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.003	0.008	32.397	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.038	-0.009	29.912	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.866	0.925	23.809	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.002	0.006	24.035	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.811	0.875	20.524	0.034	0.034	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.091	-0.024	17.442	0.010	0.010	0.000	0.000	0.000	0.000
159	A	165	PHE	0	0.004	-0.021	17.962	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.054	0.035	14.354	0.009	0.009	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.875	0.916	15.786	0.080	0.080	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.817	-0.909	17.554	-0.201	-0.201	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.049	-0.014	9.422	0.080	0.080	0.000	0.000	0.000	0.000
164	A	170	TYR	0	0.038	0.026	11.699	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.006	-0.008	7.755	0.099	0.099	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.045	0.004	7.430	0.073	0.073	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.917	-0.958	2.459	-4.306	-2.018	2.911	-2.664	-2.535	-0.028
168	A	174	LEU	0	-0.036	-0.012	5.163	0.014	0.021	-0.001	-0.003	-0.002	0.000
169	A	175	GLU	-1	-0.831	-0.894	7.455	0.721	0.721	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.004	-0.023	8.661	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.858	0.898	11.919	-0.473	-0.473	0.000	0.000	0.000	0.000
172	A	178	TRP	0	0.014	0.002	14.569	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	179	TRP	0	-0.042	-0.029	14.355	0.038	0.038	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.902	0.952	20.324	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.799	-0.866	24.061	0.110	0.110	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.845	-0.925	26.378	0.120	0.120	0.000	0.000	0.000	0.000
177	A	183	GLY	0	-0.023	-0.010	28.836	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.014	-0.012	30.186	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.042	-0.012	27.826	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.019	0.022	25.490	0.012	0.012	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.043	-0.044	21.125	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.022	0.012	21.168	0.029	0.029	0.000	0.000	0.000	0.000
183	A	189	PRO	0	0.009	0.006	17.071	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	190	GLN	0	-0.050	-0.022	18.712	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	191	THR	0	0.009	0.006	16.945	0.031	0.031	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.007	0.000	15.641	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.944	0.965	17.418	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.045	-0.034	17.698	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	195	HIS	0	0.046	0.000	8.990	0.083	0.083	0.000	0.000	0.000	0.000
190	A	196	HIS	0	-0.039	0.006	13.853	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.845	-0.914	8.726	-0.117	-0.117	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.028	-0.012	8.435	0.047	0.047	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.009	-0.008	11.581	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.015	0.006	14.293	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.004	-0.032	15.580	0.030	0.030	0.000	0.000	0.000	0.000
196	A	202	GLY	0	-0.039	-0.006	18.554	0.026	0.026	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.012	-0.026	19.204	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	204	GLY	0	-0.028	-0.007	16.972	0.002	0.002	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.072	-0.009	15.007	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.054	-0.043	11.272	0.025	0.025	0.000	0.000	0.000	0.000
201	A	207	GLN	0	0.013	0.012	14.200	0.044	0.044	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.924	0.977	9.358	0.025	0.025	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.011	-0.012	14.203	0.003	0.003	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.006	0.035	13.891	0.013	0.013	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.818	-0.878	16.910	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	212	VAL	0	0.004	0.010	20.024	0.022	0.022	0.000	0.000	0.000	0.000
207	A	213	TYR	0	-0.034	-0.027	22.443	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.016	0.000	26.048	0.009	0.009	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.829	-0.920	28.500	0.057	0.057	0.000	0.000	0.000	0.000
210	A	216	GLY	0	0.013	0.004	32.229	0.000	0.000	0.000	0.000	0.000	0.000
211	A	217	GLY	0	-0.021	-0.013	34.024	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.020	-0.008	31.059	0.002	0.002	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.792	-0.898	28.703	0.035	0.035	0.000	0.000	0.000	0.000
214	A	220	HIS	0	-0.003	-0.011	27.777	0.007	0.007	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.000	0.022	27.586	0.002	0.002	0.000	0.000	0.000	0.000
216	A	222	TYR	0	0.024	0.014	23.184	0.012	0.012	0.000	0.000	0.000	0.000
217	A	223	SER	0	-0.019	-0.008	21.406	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.894	0.941	15.504	-0.170	-0.170	0.000	0.000	0.000	0.000
219	A	226	VAL	0	0.046	0.010	12.313	0.036	0.036	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.924	0.962	8.770	-0.217	-0.217	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.076	0.030	7.032	0.021	0.021	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.032	0.028	6.226	0.152	0.152	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.020	0.021	8.877	0.133	0.133	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.036	-0.049	10.993	0.049	0.049	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.060	0.040	12.457	0.059	0.059	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.094	-0.043	7.296	0.050	0.050	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.928	-0.945	10.851	0.058	0.058	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.041	-0.012	13.321	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	236	GLN	0	0.057	0.033	14.567	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	237	ILE	0	-0.005	-0.023	16.496	0.024	0.024	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.004	0.014	19.242	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.845	0.883	21.590	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.004	-0.008	24.468	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.889	0.926	25.401	0.035	0.035	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.056	-0.018	29.316	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:5:GLY)