FMO DATABASE

FMODB ID: Q1Z9Y

Calculation Name: 3LYC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYC

Chain ID: A

ChEMBL ID:

UniProt ID: A6LGH6

Base Structure: X-ray

Registration Date: 2023-06-19

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787303.876765
FMO2-HF: Nuclear repulsion	2695287.902363
FMO2-HF: Total energy	-92015.974402
FMO2-MP2: Total energy	-92281.925749

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-16.292	-11.777	6.203	-5.199	-5.518	-0.047

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.023

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	28	ASP	-1	-0.833	-0.929	3.828	-3.425	-2.297	-0.005	-0.508	-0.615	0.000
4	A	29	GLY	0	0.015	0.015	6.369	0.814	0.814	0.000	0.000	0.000	0.000
5	A	30	ASN	0	-0.067	-0.034	8.529	0.640	0.640	0.000	0.000	0.000	0.000
6	A	31	ILE	0	-0.049	-0.022	9.344	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.012	0.001	12.250	0.164	0.164	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.011	-0.026	14.916	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.892	-0.928	16.276	-0.420	-0.420	0.000	0.000	0.000	0.000
10	A	35	ASN	0	-0.002	-0.002	18.977	0.034	0.034	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.017	-0.016	18.229	0.001	0.001	0.000	0.000	0.000	0.000
12	A	37	PRO	0	0.000	-0.007	22.169	0.019	0.019	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.012	0.003	23.834	0.007	0.007	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.004	0.000	26.576	0.001	0.001	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.862	-0.937	29.056	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.044	-0.046	26.143	0.007	0.007	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.730	-0.832	29.714	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	43	CYS	0	-0.067	-0.033	27.549	0.011	0.011	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.030	0.017	21.311	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.906	-0.959	21.806	0.081	0.081	0.000	0.000	0.000	0.000
21	A	46	LEU	0	0.018	0.004	16.894	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	47	GLU	-1	-0.778	-0.862	13.962	0.378	0.378	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.055	0.009	11.317	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.023	-0.011	9.535	0.086	0.086	0.000	0.000	0.000	0.000
25	A	50	GLY	0	-0.008	-0.007	9.158	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	51	MET	0	-0.037	0.016	10.432	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.008	-0.002	12.969	0.059	0.059	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.012	-0.002	15.965	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.005	-0.004	18.906	0.043	0.043	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.026	-0.012	21.985	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.039	-0.015	24.943	0.004	0.004	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.052	0.023	28.557	0.000	0.000	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.038	-0.033	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.856	-0.911	33.999	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.047	-0.031	33.228	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.057	-0.042	32.478	0.005	0.005	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.830	-0.902	28.541	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	63	GLY	0	0.003	0.013	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.045	-0.029	19.957	0.010	0.010	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.957	-0.974	19.480	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	66	ILE	0	-0.025	-0.010	14.174	0.006	0.006	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.889	0.951	14.174	0.652	0.652	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.028	-0.039	9.136	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.737	-0.840	6.528	-3.408	-3.408	0.000	0.000	0.000	0.000
45	A	70	ARG	1	0.852	0.914	8.866	0.913	0.913	0.000	0.000	0.000	0.000
46	A	71	ASN	0	0.002	-0.021	4.261	0.512	0.686	-0.001	-0.150	-0.023	0.000
47	A	72	ILE	0	-0.006	0.009	4.031	0.375	0.521	0.001	-0.045	-0.101	0.000
48	A	73	PHE	0	0.057	0.038	7.357	0.391	0.391	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.847	-0.911	10.830	-0.519	-0.519	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.779	0.887	6.426	0.765	0.765	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.038	-0.037	8.952	0.195	0.195	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.899	-0.933	12.837	0.006	0.006	0.000	0.000	0.000	0.000
53	A	78	PHE	0	0.044	-0.003	13.815	0.011	0.011	0.000	0.000	0.000	0.000
54	A	79	ASN	0	0.000	0.012	19.185	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.039	0.025	22.481	0.012	0.012	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.875	-0.928	25.762	0.048	0.048	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.039	-0.034	27.627	0.002	0.002	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.014	0.002	30.037	0.008	0.008	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.958	0.985	26.104	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.009	0.023	21.618	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.731	0.859	20.653	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.004	0.009	15.351	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.824	0.896	14.535	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	89	PRO	0	0.006	0.014	10.949	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.922	0.959	12.866	0.190	0.190	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.962	0.966	14.341	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.880	-0.947	14.366	0.127	0.127	0.000	0.000	0.000	0.000
68	A	93	PHE	0	-0.056	-0.028	10.103	0.039	0.039	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.826	0.890	11.034	-0.160	-0.160	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.847	0.933	8.948	-1.370	-1.370	0.000	0.000	0.000	0.000
71	A	96	HIS	0	0.137	0.064	9.431	0.024	0.024	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.020	0.065	7.945	0.070	0.070	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.094	-0.094	5.450	-0.581	-0.581	0.000	0.000	0.000	0.000
74	A	99	PHE	0	0.002	0.007	2.495	1.974	2.509	0.582	-0.530	-0.587	-0.001
75	A	100	ARG	1	0.905	0.939	2.164	-4.350	-3.953	2.826	-1.247	-1.976	0.001
76	A	101	PRO	0	0.049	0.010	2.215	-9.854	-7.798	2.801	-2.715	-2.143	-0.047
77	A	102	THR	0	-0.061	-0.038	4.908	0.221	0.300	-0.001	-0.004	-0.073	0.000
78	A	103	GLU	-1	-0.829	-0.917	6.658	-0.298	-0.298	0.000	0.000	0.000	0.000
79	A	104	PHE	0	-0.010	-0.007	9.049	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	105	MET	0	-0.011	0.022	11.212	0.141	0.141	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.012	-0.011	14.965	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	107	THR	0	0.019	0.018	17.561	0.035	0.035	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.005	-0.003	21.047	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	109	ASN	0	0.001	0.003	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.027	0.021	27.533	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.923	0.956	30.349	0.064	0.064	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.018	-0.004	32.940	0.006	0.006	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.027	-0.010	27.270	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.850	0.919	31.343	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.870	0.935	26.404	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.000	0.005	22.214	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.014	0.006	23.478	0.011	0.011	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.013	0.014	18.593	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.014	0.013	17.774	0.019	0.019	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.015	-0.007	14.307	0.018	0.018	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.072	-0.038	12.192	0.046	0.046	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.017	-0.015	13.396	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.037	0.033	15.947	0.014	0.014	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.012	0.006	18.245	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	125	ASN	0	-0.013	0.002	20.511	0.021	0.021	0.000	0.000	0.000	0.000
101	A	126	ILE	0	0.026	0.023	23.496	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.042	-0.041	23.879	0.012	0.012	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.012	0.005	28.121	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.029	-0.010	31.567	0.005	0.005	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.025	0.000	30.279	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.026	-0.021	33.919	0.003	0.003	0.000	0.000	0.000	0.000
107	A	132	ALA	0	0.021	0.011	35.098	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.874	-0.895	37.120	0.007	0.007	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.918	-0.960	36.114	0.036	0.036	0.000	0.000	0.000	0.000
110	A	135	PHE	0	-0.015	-0.020	28.568	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.844	-0.902	29.287	0.076	0.076	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.003	-0.010	27.400	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.014	0.006	25.765	0.007	0.007	0.000	0.000	0.000	0.000
114	A	139	LEU	0	-0.030	-0.013	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.008	0.000	20.641	0.009	0.009	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.032	-0.014	17.985	0.023	0.023	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.018	-0.024	16.332	0.009	0.009	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.040	0.007	17.480	0.001	0.001	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.029	-0.008	18.888	0.001	0.001	0.000	0.000	0.000	0.000
120	A	145	ILE	0	0.028	0.025	21.311	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.004	-0.008	24.035	0.008	0.008	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.017	-0.010	26.566	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	148	HIS	0	-0.051	-0.048	24.727	0.008	0.008	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.853	-0.914	30.088	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.065	-0.042	33.394	0.006	0.006	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.001	0.012	33.485	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.043	-0.019	35.470	0.004	0.004	0.000	0.000	0.000	0.000
128	A	153	PHE	0	0.012	-0.021	33.127	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.030	-0.021	39.022	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.022	-0.027	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.025	-0.008	32.328	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.806	0.899	31.413	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	158	ILE	0	-0.021	-0.021	28.928	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.814	-0.887	28.447	0.097	0.097	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.037	-0.005	24.660	0.004	0.004	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.000	0.005	24.544	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.024	-0.017	22.115	0.027	0.027	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.059	-0.046	20.912	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.032	-0.001	21.441	0.007	0.007	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.848	-0.929	23.195	0.092	0.092	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.005	-0.010	24.945	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.023	-0.011	27.227	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.070	0.032	29.266	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	169	HIS	0	0.000	-0.003	30.717	0.006	0.006	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.845	0.928	34.700	0.031	0.031	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.035	0.016	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.035	-0.021	37.042	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	CYS	0	-0.024	-0.005	39.087	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.887	-0.936	41.107	0.011	0.011	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.911	-0.938	41.737	0.033	0.033	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.014	-0.012	35.305	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	ASN	0	-0.053	-0.036	36.052	0.007	0.007	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.031	0.008	33.289	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.918	-0.955	32.126	0.108	0.108	0.000	0.000	0.000	0.000
155	A	180	MET	0	-0.018	-0.014	29.631	0.006	0.006	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.029	0.011	28.312	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	-0.023	-0.009	26.447	0.017	0.017	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.079	-0.039	25.454	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	184	ASN	0	0.047	0.019	25.705	0.014	0.014	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.044	-0.018	27.495	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.029	0.013	28.584	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.066	-0.033	30.569	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.013	-0.014	32.534	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.019	0.013	35.313	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.002	0.005	37.667	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.081	-0.049	40.384	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.046	0.013	39.344	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.055	0.047	42.665	0.000	0.000	0.000	0.000	0.000	0.000
169	A	194	ILE	0	-0.009	-0.013	43.931	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.019	0.007	39.985	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.908	-0.946	39.659	0.052	0.052	0.000	0.000	0.000	0.000
172	A	197	PHE	0	-0.006	-0.018	35.302	0.002	0.002	0.000	0.000	0.000	0.000
173	A	198	SER	0	-0.004	-0.002	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	199	ILE	0	-0.020	0.003	33.311	0.004	0.004	0.000	0.000	0.000	0.000
175	A	200	ALA	0	0.011	0.006	32.310	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.019	-0.007	31.056	0.013	0.013	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.031	-0.027	30.045	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.035	0.008	30.498	0.007	0.007	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.047	-0.023	31.818	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.013	0.003	32.658	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.948	0.980	30.265	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	207	ALA	0	0.077	0.027	35.814	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.038	-0.023	38.426	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.909	-0.951	38.978	0.009	0.009	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.058	-0.016	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.042	-0.017	41.029	0.002	0.002	0.000	0.000	0.000	0.000
187	A	212	MET	0	0.008	0.008	39.356	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.835	-0.906	44.839	0.016	0.016	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.898	-0.939	46.505	0.031	0.031	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.010	0.001	41.306	0.001	0.001	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.870	-0.928	43.020	0.051	0.051	0.000	0.000	0.000	0.000
192	A	217	CYS	0	-0.050	-0.012	40.031	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.887	0.930	39.772	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.013	0.008	37.560	0.004	0.004	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.005	-0.001	36.842	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.019	0.014	35.573	0.010	0.010	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.042	-0.032	34.628	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.028	0.012	34.965	0.005	0.005	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.878	-0.924	36.120	0.056	0.056	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.056	0.014	36.679	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.856	-0.912	38.645	0.038	0.038	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.027	0.004	39.643	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.006	0.009	42.177	0.000	0.000	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.021	-0.015	45.037	0.000	0.000	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.015	-0.009	47.308	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.053	-0.025	50.210	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.837	0.903	49.600	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.019	0.019	46.289	0.001	0.001	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.861	0.936	46.748	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.039	0.011	44.439	0.002	0.002	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.855	-0.912	44.003	0.056	0.056	0.000	0.000	0.000	0.000
212	A	237	ILE	0	0.000	0.014	41.796	0.003	0.003	0.000	0.000	0.000	0.000
213	A	238	ALA	0	-0.013	0.000	41.458	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	239	GLY	0	0.025	0.012	40.247	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.042	-0.028	39.353	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.038	0.008	39.554	0.004	0.004	0.000	0.000	0.000	0.000
217	A	242	SER	0	-0.064	-0.022	40.620	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	243	VAL	0	0.029	0.013	41.092	0.001	0.001	0.000	0.000	0.000	0.000
219	A	244	LYS	1	0.766	0.859	39.063	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	245	TYR	0	0.039	0.008	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.912	0.971	43.907	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.093	0.045	47.914	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	ASP	-1	-0.887	-0.956	50.663	0.019	0.019	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.025	0.043	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	GLN	0	-0.068	-0.047	52.840	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.851	-0.914	53.756	0.032	0.032	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.020	0.018	50.255	0.002	0.002	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.071	-0.042	50.956	0.002	0.002	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.907	0.941	48.292	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.791	0.887	48.191	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.014	-0.013	46.209	0.002	0.002	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.038	-0.004	44.019	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.066	0.015	44.878	0.005	0.005	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.080	-0.040	44.494	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.081	0.033	44.108	0.003	0.003	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.745	0.868	45.422	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.052	0.033	45.819	0.002	0.002	0.000	0.000	0.000	0.000
238	A	263	GLU	-1	-0.892	-0.938	46.776	0.042	0.042	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.879	0.956	47.692	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.039	-0.022	44.955	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.975	-0.984	48.067	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)