FMO DATABASE

FMODB ID: K3J13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2785297.176824
FMO2-HF: Nuclear repulsion	2693280.768837
FMO2-HF: Total energy	-92016.407987
FMO2-MP2: Total energy	-92282.420368

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.
-21.331	-27.295	21.497	-7.786	-7.746	-0.055

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 : -0.066 / q_NPA : -0.033

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	-0.808	-0.912	3.850	-3.451	-2.379	-0.006	-0.529	-0.538	0.000
4	A	29	GLY	0	0.010	0.008	6.664	0.774	0.774	0.000	0.000	0.000	0.000
5	A	30	ASN	0	-0.077	-0.036	8.984	0.593	0.593	0.000	0.000	0.000	0.000
6	A	31	ILE	0	-0.063	-0.033	9.307	0.017	0.017	0.000	0.000	0.000	0.000
7	A	32	THR	0	0.009	0.013	11.862	0.187	0.187	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.009	-0.026	14.311	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.876	-0.913	15.742	-0.407	-0.407	0.000	0.000	0.000	0.000
10	A	35	ASN	0	-0.001	-0.005	18.419	0.040	0.040	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.023	-0.021	17.892	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	37	PRO	0	-0.006	-0.010	21.920	0.019	0.019	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.018	0.003	23.761	0.009	0.009	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.039	-0.016	26.408	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.821	-0.914	28.983	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.063	-0.051	25.958	0.009	0.009	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.719	-0.835	29.466	0.025	0.025	0.000	0.000	0.000	0.000
18	A	43	CYS	0	-0.069	-0.030	27.464	0.010	0.010	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.026	0.014	21.004	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.883	-0.947	21.345	0.148	0.148	0.000	0.000	0.000	0.000
21	A	46	LEU	0	0.012	0.005	16.871	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	47	GLU	-1	-0.779	-0.871	13.949	0.518	0.518	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.061	0.008	11.050	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.035	-0.011	9.508	0.042	0.042	0.000	0.000	0.000	0.000
25	A	50	GLY	0	-0.016	-0.008	8.419	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	51	MET	0	-0.072	-0.003	10.062	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.005	-0.002	12.717	0.049	0.049	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.004	-0.005	15.534	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.006	0.003	18.520	0.037	0.037	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.014	-0.017	21.708	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.027	-0.010	24.753	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.038	0.020	28.435	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.051	-0.040	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.858	-0.922	33.795	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.033	-0.011	32.370	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.053	-0.049	32.230	0.006	0.006	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.825	-0.897	28.481	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	63	GLY	0	-0.003	0.008	26.449	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.038	-0.018	19.310	0.014	0.014	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.917	-0.939	18.984	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	66	ILE	0	-0.016	-0.004	13.690	0.024	0.024	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.843	0.908	13.888	0.639	0.639	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.030	-0.034	8.620	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.733	-0.833	6.440	-3.572	-3.572	0.000	0.000	0.000	0.000
45	A	70	ARG	1	0.820	0.899	8.515	0.926	0.926	0.000	0.000	0.000	0.000
46	A	71	ASN	0	-0.025	-0.038	4.246	0.548	0.716	-0.001	-0.149	-0.018	0.000
47	A	72	ILE	0	-0.006	0.006	3.165	0.245	0.535	0.057	-0.092	-0.255	-0.001
48	A	73	PHE	0	0.051	0.028	6.966	0.438	0.438	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.825	-0.899	10.596	-0.488	-0.488	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.754	0.873	6.597	0.661	0.661	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.025	-0.027	8.576	0.244	0.244	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.880	-0.933	12.466	0.084	0.084	0.000	0.000	0.000	0.000
53	A	78	PHE	0	0.054	0.006	13.241	0.027	0.027	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.024	0.000	18.562	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.056	0.031	21.860	0.011	0.011	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.842	-0.909	25.206	0.095	0.095	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.080	-0.061	27.024	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.037	0.007	29.891	0.010	0.010	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.877	0.940	25.666	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.028	0.029	21.458	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.761	0.887	20.286	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.008	0.012	15.041	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.852	0.913	14.149	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	89	PRO	0	0.016	0.019	10.506	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.910	0.967	12.402	0.076	0.076	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.902	0.942	14.085	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.845	-0.937	13.818	0.210	0.210	0.000	0.000	0.000	0.000
68	A	93	PHE	0	-0.033	-0.018	9.686	0.037	0.037	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.769	0.861	10.660	-0.219	-0.219	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.873	0.942	9.077	-1.633	-1.633	0.000	0.000	0.000	0.000
71	A	96	HIS	0	0.065	0.018	9.792	0.027	0.027	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.050	0.063	7.890	0.063	0.063	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.046	-0.035	5.647	-0.691	-0.691	0.000	0.000	0.000	0.000
74	A	99	PHE	0	0.015	0.008	2.179	1.847	2.438	2.390	-1.903	-1.077	-0.002
75	A	100	ARG	1	0.899	0.930	1.955	-8.114	-12.338	8.962	-1.678	-3.060	0.012
76	A	101	PRO	0	0.050	0.021	1.887	-10.827	-14.795	10.096	-3.428	-2.700	-0.064
77	A	102	THR	0	-0.058	-0.042	4.628	0.216	0.323	-0.001	-0.007	-0.098	0.000
78	A	103	GLU	-1	-0.799	-0.888	6.582	-0.243	-0.243	0.000	0.000	0.000	0.000
79	A	104	PHE	0	-0.004	-0.004	8.766	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	105	MET	0	0.007	0.026	10.782	0.156	0.156	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.019	-0.013	14.482	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	107	THR	0	0.000	-0.011	17.190	0.030	0.030	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.015	-0.011	20.840	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.011	-0.007	23.647	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.028	0.015	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.897	0.956	30.286	0.044	0.044	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.007	0.004	32.837	0.004	0.004	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.030	-0.014	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.851	0.922	31.131	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.869	0.934	25.803	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.000	0.008	21.873	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.003	0.008	23.225	0.010	0.010	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.005	0.005	18.291	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.002	0.003	17.469	0.012	0.012	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.003	-0.001	13.956	0.051	0.051	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.079	-0.051	11.852	0.051	0.051	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.013	-0.005	12.816	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.024	0.028	15.412	0.003	0.003	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.025	0.015	17.833	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	125	ASN	0	-0.027	-0.003	20.247	0.014	0.014	0.000	0.000	0.000	0.000
101	A	126	ILE	0	0.030	0.025	23.420	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.045	-0.038	23.517	0.011	0.011	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.000	-0.021	27.760	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.011	-0.001	31.280	0.006	0.006	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.024	0.007	29.944	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.053	-0.030	33.584	0.002	0.002	0.000	0.000	0.000	0.000
107	A	132	ALA	0	0.024	0.025	34.900	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.868	-0.907	36.889	0.025	0.025	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.925	-0.967	35.591	0.061	0.061	0.000	0.000	0.000	0.000
110	A	135	PHE	0	-0.026	-0.020	28.193	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.834	-0.895	28.775	0.117	0.117	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.002	-0.014	27.085	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.027	0.020	25.472	0.005	0.005	0.000	0.000	0.000	0.000
114	A	139	LEU	0	-0.033	-0.016	19.290	0.001	0.001	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.011	0.006	20.294	0.004	0.004	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.011	-0.003	17.650	0.042	0.042	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.016	-0.026	16.399	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.032	0.001	17.138	0.019	0.019	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.027	0.001	18.682	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	145	ILE	0	0.020	0.014	20.959	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.017	-0.006	23.675	0.004	0.004	0.000	0.000	0.000	0.000
122	A	147	PHE	0	0.002	-0.004	26.187	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	148	HIS	0	-0.040	-0.033	24.538	0.005	0.005	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.840	-0.907	29.913	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.062	-0.046	33.261	0.007	0.007	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.014	0.005	33.258	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.026	-0.014	35.251	0.004	0.004	0.000	0.000	0.000	0.000
128	A	153	PHE	0	0.000	-0.016	33.103	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.006	-0.011	38.987	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.031	-0.028	38.553	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.027	-0.011	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.796	0.887	30.853	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	158	ILE	0	0.010	0.001	28.707	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.823	-0.898	27.991	0.135	0.135	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.034	-0.014	24.131	0.009	0.009	0.000	0.000	0.000	0.000
136	A	161	ALA	0	-0.005	0.002	24.080	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.015	-0.017	21.827	0.041	0.041	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.052	-0.041	20.934	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.010	-0.002	20.820	0.023	0.023	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.854	-0.904	22.619	0.113	0.113	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.013	0.003	24.481	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.007	-0.010	26.732	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.056	0.018	29.001	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	169	HIS	0	-0.013	-0.015	29.944	0.004	0.004	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.835	0.918	34.432	0.015	0.015	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.037	0.024	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.026	-0.015	36.616	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	173	CYS	0	-0.036	-0.019	38.718	0.000	0.000	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.875	-0.929	40.896	0.026	0.026	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.905	-0.934	41.394	0.051	0.051	0.000	0.000	0.000	0.000
151	A	176	LEU	0	0.004	0.003	35.214	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	ASN	0	-0.058	-0.033	35.767	0.007	0.007	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.056	0.019	32.885	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.950	-0.970	31.415	0.142	0.142	0.000	0.000	0.000	0.000
155	A	180	MET	0	-0.010	-0.003	29.155	0.006	0.006	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.041	0.026	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	GLY	0	-0.009	-0.011	26.205	0.022	0.022	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.075	-0.056	25.427	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	184	ASN	0	0.001	0.015	25.069	0.023	0.023	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.048	-0.032	26.966	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.016	0.005	28.312	0.002	0.002	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.041	-0.018	30.228	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.013	-0.006	32.180	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.021	0.011	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.010	0.010	37.526	0.000	0.000	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.106	-0.072	40.272	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.036	0.009	39.188	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.042	0.040	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	194	ILE	0	-0.025	-0.019	43.584	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.030	0.011	39.787	0.001	0.001	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.867	-0.925	39.253	0.076	0.076	0.000	0.000	0.000	0.000
172	A	197	PHE	0	0.001	-0.021	35.064	0.003	0.003	0.000	0.000	0.000	0.000
173	A	198	SER	0	0.000	0.002	34.940	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	199	ILE	0	-0.011	-0.003	32.950	0.005	0.005	0.000	0.000	0.000	0.000
175	A	200	ALA	0	0.011	0.006	31.872	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	201	GLY	0	0.001	0.001	30.897	0.015	0.015	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.052	-0.045	29.887	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.040	0.028	30.096	0.010	0.010	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.077	-0.045	31.461	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.035	0.024	32.270	0.002	0.002	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.938	0.966	29.732	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	207	ALA	0	0.077	0.026	35.299	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.029	-0.018	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.918	-0.952	38.769	0.020	0.020	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.050	-0.014	38.634	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.044	-0.007	40.777	0.002	0.002	0.000	0.000	0.000	0.000
187	A	212	MET	0	-0.004	0.000	38.949	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.799	-0.900	44.499	0.027	0.027	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.912	-0.952	46.299	0.044	0.044	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.003	0.007	41.010	0.002	0.002	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.878	-0.939	42.655	0.063	0.063	0.000	0.000	0.000	0.000
192	A	217	CYS	0	-0.049	-0.005	39.708	0.003	0.003	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.851	0.908	39.407	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.010	0.013	37.098	0.006	0.006	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.002	-0.001	36.526	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.018	0.006	35.342	0.012	0.012	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.055	-0.037	34.593	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.037	0.017	34.747	0.007	0.007	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.892	-0.920	35.883	0.068	0.068	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.045	0.011	36.397	0.003	0.003	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.844	-0.907	37.972	0.050	0.050	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.043	0.022	39.390	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.001	0.001	41.954	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.017	-0.018	44.787	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.020	0.003	47.130	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.070	-0.038	50.102	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.836	0.912	47.747	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.018	0.018	45.983	0.002	0.002	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.853	0.933	46.342	-0.059	-0.059	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.058	0.010	44.109	0.003	0.003	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.860	-0.918	43.682	0.068	0.068	0.000	0.000	0.000	0.000
212	A	237	ILE	0	0.019	0.021	41.235	0.004	0.004	0.000	0.000	0.000	0.000
213	A	238	ALA	0	-0.017	-0.010	40.980	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	239	GLY	0	0.015	0.010	39.857	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.058	-0.048	39.330	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.062	0.020	39.403	0.005	0.005	0.000	0.000	0.000	0.000
217	A	242	SER	0	-0.089	-0.032	40.398	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	243	VAL	0	0.049	0.021	40.871	0.003	0.003	0.000	0.000	0.000	0.000
219	A	244	LYS	1	0.764	0.863	38.652	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	245	TYR	0	0.018	-0.003	43.359	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.911	0.966	43.975	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.090	0.052	47.615	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	ASP	-1	-0.864	-0.935	50.491	0.027	0.027	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.019	0.041	49.643	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	GLN	0	-0.081	-0.063	52.679	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.858	-0.905	52.898	0.044	0.044	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.032	0.016	50.173	0.002	0.002	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.073	-0.039	50.454	0.003	0.003	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.903	0.933	47.961	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.790	0.885	47.580	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.005	-0.002	46.192	0.002	0.002	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.034	0.003	43.697	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.079	0.031	44.411	0.006	0.006	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.066	-0.042	44.327	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.065	0.030	43.921	0.004	0.004	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.735	0.870	45.000	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.065	0.031	45.345	0.003	0.003	0.000	0.000	0.000	0.000
238	A	263	GLU	-1	-0.881	-0.929	46.255	0.049	0.049	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.869	0.949	47.376	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.037	-0.019	44.517	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.955	-0.983	47.587	0.023	0.023	0.000	0.000	0.000	0.000

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