FMO DATABASE

FMODB ID: LNGN9

Calculation Name: 4RL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL1

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZN1

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4638105.001111
FMO2-HF: Nuclear repulsion	4518899.431625
FMO2-HF: Total energy	-119205.569486
FMO2-MP2: Total energy	-119554.375748

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:27:GLY)

Summations of interaction energy for fragment #1(A:27: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.
-7.162	-8.825	10.801	-4.52	-4.617	0.022

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : -0.004

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	29	VAL	0	-0.005	-0.001	3.782	1.301	2.147	-0.008	-0.308	-0.529	0.001
4	A	30	PHE	0	0.011	0.013	6.378	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	31	VAL	0	0.017	-0.002	9.829	0.174	0.174	0.000	0.000	0.000	0.000
6	A	32	PHE	0	0.025	0.005	12.602	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.003	-0.006	16.114	0.043	0.043	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.075	0.036	19.067	0.005	0.005	0.000	0.000	0.000	0.000
9	A	35	GLN	0	0.013	0.019	22.594	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	36	GLY	0	-0.025	-0.024	25.086	0.002	0.002	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.050	-0.018	21.892	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	38	GLN	0	0.070	0.039	24.635	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	39	TRP	0	-0.055	-0.052	25.041	0.007	0.007	0.000	0.000	0.000	0.000
14	A	40	PRO	0	0.074	0.024	29.662	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.052	0.038	31.662	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	42	MET	0	-0.092	-0.020	26.030	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	43	GLY	0	0.025	0.006	26.424	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	44	ARG	1	0.903	0.958	27.432	0.085	0.085	0.000	0.000	0.000	0.000
19	A	45	GLU	-1	-0.848	-0.921	28.092	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.011	-0.004	21.937	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.024	-0.010	26.229	0.001	0.001	0.000	0.000	0.000	0.000
22	A	48	ASP	-1	-0.858	-0.900	28.600	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	49	ALA	0	-0.050	-0.022	26.942	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.041	-0.024	22.379	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.868	-0.951	25.526	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.053	0.039	19.682	0.005	0.005	0.000	0.000	0.000	0.000
27	A	53	PHE	0	-0.012	-0.020	21.630	0.007	0.007	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.901	0.948	23.501	0.101	0.101	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.944	-0.969	24.772	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	56	SER	0	-0.033	-0.015	22.124	0.008	0.008	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.005	0.006	24.338	0.011	0.011	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.859	0.904	26.793	0.068	0.068	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.013	0.014	25.832	0.008	0.008	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.056	-0.025	24.929	0.008	0.008	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.794	-0.889	27.650	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	62	ALA	0	-0.004	-0.004	31.267	0.005	0.005	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.048	-0.023	28.586	0.005	0.005	0.000	0.000	0.000	0.000
38	A	64	PHE	0	-0.019	-0.030	27.212	0.005	0.005	0.000	0.000	0.000	0.000
39	A	65	ALA	0	0.001	0.019	32.003	0.003	0.003	0.000	0.000	0.000	0.000
40	A	66	PRO	0	-0.046	-0.019	34.105	0.001	0.001	0.000	0.000	0.000	0.000
41	A	67	TYR	0	-0.003	-0.011	32.242	0.005	0.005	0.000	0.000	0.000	0.000
42	A	68	VAL	0	-0.052	-0.017	33.747	0.001	0.001	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.889	-0.940	36.819	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	70	TRP	0	-0.031	0.001	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	71	SER	0	0.022	-0.004	35.113	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	VAL	0	0.042	0.002	28.809	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.806	-0.894	31.126	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	74	GLN	0	-0.012	-0.015	32.137	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.036	0.017	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	76	LEU	0	-0.066	-0.029	27.150	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.786	0.876	30.757	0.065	0.065	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-1.016	-1.011	33.448	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	79	SER	0	0.015	0.025	35.347	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.006	-0.005	38.380	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.980	-0.986	41.311	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.025	-0.002	36.929	0.002	0.002	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.021	-0.009	36.808	0.000	0.000	0.000	0.000	0.000	0.000
58	A	84	GLY	0	0.069	0.032	36.721	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	85	LEU	0	-0.056	-0.051	30.574	0.001	0.001	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.940	-0.969	33.631	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.900	0.920	36.277	0.024	0.024	0.000	0.000	0.000	0.000
62	A	88	VAL	0	0.023	-0.002	31.777	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.767	-0.863	32.139	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.012	0.025	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	VAL	0	-0.018	-0.005	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	92	GLN	0	-0.045	-0.042	27.537	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	93	PRO	0	0.024	0.009	26.641	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	94	THR	0	0.055	0.017	26.992	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.052	-0.029	23.840	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	96	PHE	0	-0.006	0.003	21.753	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	97	ALA	0	0.055	0.018	22.190	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.011	0.009	21.464	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	99	MET	0	-0.034	-0.009	18.322	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.014	-0.002	17.850	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	101	SER	0	-0.001	-0.009	18.657	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.045	-0.016	17.413	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.002	-0.004	14.501	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	104	ALA	0	-0.013	-0.006	14.903	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	105	LEU	0	0.001	0.015	17.110	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	106	TRP	0	-0.005	-0.017	11.949	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	107	ARG	1	0.814	0.896	12.043	0.102	0.102	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.086	-0.039	13.731	0.019	0.019	0.000	0.000	0.000	0.000
83	A	109	GLN	0	-0.045	-0.027	14.620	0.006	0.006	0.000	0.000	0.000	0.000
84	A	110	GLY	0	-0.005	-0.003	12.586	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	111	VAL	0	-0.051	-0.018	7.824	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.764	-0.877	8.133	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	113	PRO	0	-0.042	0.003	6.281	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	114	CYS	0	-0.094	-0.029	2.636	5.210	-0.574	9.738	-2.284	-1.670	0.002
89	A	115	ALA	0	-0.024	-0.029	4.719	0.300	0.345	-0.001	-0.007	-0.037	0.000
90	A	116	VAL	0	-0.015	0.013	7.266	-0.313	-0.313	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.010	0.005	10.376	0.123	0.123	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.019	0.013	12.346	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	119	HIS	0	-0.025	-0.013	15.980	0.034	0.034	0.000	0.000	0.000	0.000
94	A	120	SER	0	0.025	-0.001	18.976	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.070	0.037	21.831	0.007	0.007	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.033	0.018	19.245	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.789	-0.858	18.015	0.112	0.112	0.000	0.000	0.000	0.000
98	A	124	ILE	0	0.023	0.025	18.951	0.012	0.012	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.011	0.001	18.415	0.002	0.002	0.000	0.000	0.000	0.000
100	A	126	ALA	0	-0.003	-0.003	14.647	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.039	0.010	15.473	0.018	0.018	0.000	0.000	0.000	0.000
102	A	128	HIS	0	-0.070	-0.025	17.877	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.006	-0.001	12.952	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.055	-0.039	13.204	0.009	0.009	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.008	-0.005	14.227	0.033	0.033	0.000	0.000	0.000	0.000
106	A	132	GLY	0	-0.005	0.001	17.295	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.058	0.040	19.072	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	134	SER	0	-0.008	-0.002	21.378	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.058	0.018	23.142	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.022	0.010	24.639	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	137	ASP	-1	-0.784	-0.889	25.901	0.037	0.037	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.028	-0.015	22.984	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	ALA	0	0.025	0.006	24.979	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	140	ARG	1	0.885	0.966	27.709	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	141	VAL	0	-0.004	-0.006	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	VAL	0	0.003	-0.001	25.889	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	143	THR	0	-0.005	-0.008	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.001	0.005	31.388	0.000	0.000	0.000	0.000	0.000	0.000
119	A	145	TRP	0	-0.044	-0.017	25.492	0.004	0.004	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.051	-0.017	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	GLN	0	0.022	-0.026	32.136	0.002	0.002	0.000	0.000	0.000	0.000
122	A	148	ALA	0	-0.033	0.005	34.676	0.000	0.000	0.000	0.000	0.000	0.000
123	A	149	GLN	0	0.057	0.024	30.247	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.043	-0.021	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	151	THR	0	-0.091	-0.042	37.839	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.013	0.003	36.655	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.017	0.026	38.117	0.000	0.000	0.000	0.000	0.000	0.000
128	A	154	GLY	0	-0.026	-0.010	38.953	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	THR	0	-0.070	-0.062	39.679	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	GLY	0	0.026	0.004	37.204	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	ALA	0	-0.027	-0.007	35.310	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.025	0.011	28.485	0.004	0.004	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.007	0.002	31.538	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.052	-0.022	25.835	0.008	0.008	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.050	0.014	28.332	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.073	-0.028	27.270	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	ALA	0	0.040	0.017	28.027	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	164	THR	0	0.000	0.015	26.300	0.003	0.003	0.000	0.000	0.000	0.000
139	A	165	PRO	0	0.025	-0.010	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.908	-0.955	28.729	0.060	0.060	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.907	-0.952	30.580	0.011	0.011	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.023	-0.027	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.012	0.002	31.671	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	PRO	0	-0.004	0.000	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	171	ARG	1	0.888	0.942	36.451	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	172	ILE	0	-0.002	-0.006	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	173	ALA	0	0.033	-0.001	38.285	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	PRO	0	0.022	0.028	40.183	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	TRP	0	0.002	-0.003	39.943	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.099	-0.053	36.858	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.988	-0.970	39.899	0.026	0.026	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.912	-0.946	43.272	0.022	0.022	0.000	0.000	0.000	0.000
153	A	179	ASN	0	-0.046	0.009	41.560	0.002	0.002	0.000	0.000	0.000	0.000
154	A	180	PRO	0	-0.011	-0.079	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.059	0.066	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.855	0.914	39.036	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.026	-0.014	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.014	0.008	32.595	0.004	0.004	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.017	0.009	27.646	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	186	ALA	0	0.033	0.037	28.538	0.007	0.007	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.016	-0.024	23.491	0.006	0.006	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.031	0.042	21.564	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	189	ASN	0	0.028	0.000	20.071	0.023	0.023	0.000	0.000	0.000	0.000
164	A	190	GLY	0	-0.005	-0.014	18.727	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	191	PRO	0	0.022	0.025	18.753	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	192	ARG	1	0.920	0.965	21.376	0.003	0.003	0.000	0.000	0.000	0.000
167	A	193	SER	0	-0.020	-0.020	22.193	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	194	THR	0	0.000	-0.010	23.710	0.014	0.014	0.000	0.000	0.000	0.000
169	A	195	VAL	0	-0.052	-0.025	25.370	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	196	VAL	0	0.015	0.014	27.925	0.009	0.009	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.032	-0.025	31.346	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.057	0.017	33.174	0.004	0.004	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.019	0.020	36.541	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	200	ARG	1	0.906	0.947	39.530	0.005	0.005	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.821	-0.920	40.551	0.004	0.004	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.055	0.053	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.010	-0.008	35.816	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	ALA	0	-0.045	-0.022	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.868	-0.936	40.811	0.000	0.000	0.000	0.000	0.000	0.000
180	A	206	LEU	0	0.000	0.003	34.946	0.000	0.000	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.021	-0.025	36.002	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	208	ALA	0	-0.010	0.004	38.345	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.877	-0.943	40.025	0.003	0.003	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.052	-0.041	34.470	0.000	0.000	0.000	0.000	0.000	0.000
185	A	211	THR	0	-0.056	-0.027	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	212	ALA	0	-0.022	-0.002	39.722	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	213	ALA	0	-0.043	-0.025	38.318	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.078	-0.031	37.411	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.009	0.027	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	216	ARG	1	0.940	0.964	26.692	0.042	0.042	0.000	0.000	0.000	0.000
191	A	217	THR	0	0.039	0.020	31.265	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	ARG	1	0.901	0.942	26.659	0.063	0.063	0.000	0.000	0.000	0.000
193	A	219	MET	0	0.061	0.038	30.855	0.004	0.004	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.017	-0.009	27.621	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	221	PRO	0	-0.038	-0.009	28.984	0.004	0.004	0.000	0.000	0.000	0.000
196	A	222	VAL	0	-0.031	-0.022	30.865	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	223	ASP	-1	-0.856	-0.921	32.934	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.062	0.019	32.835	0.003	0.003	0.000	0.000	0.000	0.000
199	A	225	PRO	0	0.005	0.026	33.668	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	-0.003	-0.001	29.538	0.005	0.005	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.009	0.007	25.657	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	228	SER	0	0.020	-0.002	29.975	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	PRO	0	0.057	0.007	33.465	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	LEU	0	-0.003	0.009	36.263	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.049	-0.009	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	232	TYR	0	0.029	0.007	34.471	0.001	0.001	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.033	0.000	37.705	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.033	-0.017	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.927	-0.972	35.232	0.045	0.045	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.917	-0.957	36.187	0.029	0.029	0.000	0.000	0.000	0.000
211	A	237	ARG	1	0.912	0.954	37.259	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	238	VAL	0	0.004	-0.007	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	VAL	0	0.025	0.006	32.911	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	SER	0	0.013	0.004	34.316	0.002	0.002	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.019	0.000	35.662	0.000	0.000	0.000	0.000	0.000	0.000
216	A	242	LEU	0	-0.003	-0.013	29.100	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	243	LEU	0	-0.001	-0.002	31.315	0.004	0.004	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.062	-0.031	32.839	0.003	0.003	0.000	0.000	0.000	0.000
219	A	245	ILE	0	-0.049	0.008	26.363	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.032	-0.024	27.421	0.004	0.004	0.000	0.000	0.000	0.000
221	A	247	PRO	0	-0.035	0.001	23.482	0.000	0.000	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.899	0.944	20.616	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	249	PRO	0	0.000	0.022	19.427	0.010	0.010	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.025	-0.010	14.177	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.918	0.957	12.980	-0.132	-0.132	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.023	0.022	8.694	0.069	0.069	0.000	0.000	0.000	0.000
227	A	253	PRO	0	-0.055	-0.032	8.364	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.069	0.042	10.386	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	255	HIS	0	-0.028	-0.027	9.364	0.138	0.138	0.000	0.000	0.000	0.000
230	A	256	SER	0	-0.008	-0.007	13.420	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	257	SER	0	0.050	-0.006	17.010	0.025	0.025	0.000	0.000	0.000	0.000
232	A	258	VAL	0	-0.021	0.027	18.917	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	259	THR	0	-0.037	-0.040	19.579	0.007	0.007	0.000	0.000	0.000	0.000
234	A	260	GLY	0	-0.033	-0.014	18.518	0.003	0.003	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.050	0.015	15.286	0.038	0.038	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.898	0.967	11.486	-0.659	-0.659	0.000	0.000	0.000	0.000
237	A	263	LEU	0	-0.005	0.005	14.599	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	264	ASP	-1	-0.835	-0.925	16.541	0.223	0.223	0.000	0.000	0.000	0.000
239	A	265	THR	0	-0.004	-0.034	16.519	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.844	0.907	19.232	-0.200	-0.200	0.000	0.000	0.000	0.000
241	A	267	GLU	-1	-0.874	-0.932	21.855	0.133	0.133	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.116	-0.030	18.936	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.800	-0.916	23.494	0.076	0.076	0.000	0.000	0.000	0.000
244	A	270	ALA	0	0.001	-0.013	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	271	ALA	0	0.025	0.014	29.908	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	272	TYR	0	-0.052	-0.065	20.420	0.012	0.012	0.000	0.000	0.000	0.000
247	A	273	TRP	0	-0.014	-0.021	20.964	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.092	0.050	26.951	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.987	1.003	25.790	-0.116	-0.116	0.000	0.000	0.000	0.000
250	A	276	ASN	0	-0.063	-0.022	22.321	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	277	MET	0	0.000	0.003	25.817	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.044	-0.019	28.461	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	279	SER	0	-0.039	-0.033	26.888	0.002	0.002	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.021	-0.021	25.152	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	281	VAL	0	-0.028	-0.015	20.918	0.014	0.014	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.937	0.951	20.963	-0.172	-0.172	0.000	0.000	0.000	0.000
257	A	283	PHE	0	0.020	0.004	14.447	0.035	0.035	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.835	-0.907	16.483	0.149	0.149	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.018	-0.018	16.452	0.041	0.041	0.000	0.000	0.000	0.000
260	A	286	ALA	0	0.052	0.030	14.526	0.057	0.057	0.000	0.000	0.000	0.000
261	A	287	ALA	0	-0.025	-0.018	12.103	0.117	0.117	0.000	0.000	0.000	0.000
262	A	288	ARG	1	0.887	0.940	11.647	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	289	LEU	0	-0.024	-0.013	12.782	0.092	0.092	0.000	0.000	0.000	0.000
264	A	290	LEU	0	-0.040	-0.024	7.132	0.180	0.180	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.010	-0.009	7.749	0.494	0.494	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.037	-0.012	9.462	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	293	GLN	0	-0.079	-0.024	7.939	0.343	0.343	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.028	0.013	6.331	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	295	PRO	0	0.010	0.006	5.453	0.268	0.268	0.000	0.000	0.000	0.000
270	A	296	LYS	1	0.844	0.936	2.586	-13.455	-10.463	1.073	-1.836	-2.229	0.019
271	A	297	THR	0	0.033	0.016	3.530	-0.778	-0.466	0.000	-0.074	-0.238	0.000
272	A	298	PHE	0	-0.012	-0.002	5.366	-0.232	-0.306	-0.001	-0.011	0.086	0.000
273	A	299	VAL	0	0.054	0.017	8.339	0.016	0.016	0.000	0.000	0.000	0.000
274	A	300	GLU	-1	-0.731	-0.829	10.714	-0.106	-0.106	0.000	0.000	0.000	0.000
275	A	301	MET	0	-0.039	0.011	11.392	0.006	0.006	0.000	0.000	0.000	0.000
276	A	302	SER	0	-0.040	-0.064	15.601	0.041	0.041	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.036	0.004	19.013	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	304	HIS	0	0.026	0.011	21.300	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	PRO	0	-0.002	0.003	17.814	0.004	0.004	0.000	0.000	0.000	0.000
280	A	306	VAL	0	-0.077	-0.051	19.574	0.018	0.018	0.000	0.000	0.000	0.000
281	A	307	LEU	0	-0.027	-0.016	16.757	0.023	0.023	0.000	0.000	0.000	0.000
282	A	308	THR	0	-0.004	-0.006	14.681	0.021	0.021	0.000	0.000	0.000	0.000
283	A	309	MET	0	0.008	0.013	16.328	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	310	GLY	0	0.027	0.030	18.492	0.008	0.008	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.037	0.002	11.700	0.024	0.024	0.000	0.000	0.000	0.000
286	A	312	GLN	0	-0.029	-0.026	14.351	0.040	0.040	0.000	0.000	0.000	0.000
287	A	313	GLU	-1	-0.849	-0.930	15.713	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	314	LEU	0	-0.002	-0.013	13.492	0.016	0.016	0.000	0.000	0.000	0.000
289	A	315	ALA	0	-0.004	-0.015	12.925	0.031	0.031	0.000	0.000	0.000	0.000
290	A	316	PRO	0	-0.115	-0.013	14.354	0.005	0.005	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.932	-0.975	17.314	0.094	0.094	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.062	-0.012	13.069	0.023	0.023	0.000	0.000	0.000	0.000
293	A	327	THR	0	0.034	0.009	6.894	0.151	0.151	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.044	-0.013	7.204	0.104	0.104	0.000	0.000	0.000	0.000
295	A	329	ILE	0	0.000	0.004	8.348	-0.123	-0.123	0.000	0.000	0.000	0.000
296	A	330	MET	0	-0.037	0.000	10.890	0.016	0.016	0.000	0.000	0.000	0.000
297	A	331	GLY	0	0.033	0.005	13.190	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	332	THR	0	0.001	0.017	15.139	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	333	LEU	0	-0.010	0.006	16.960	0.007	0.007	0.000	0.000	0.000	0.000
300	A	334	ARG	1	0.966	0.983	20.018	0.210	0.210	0.000	0.000	0.000	0.000
301	A	335	ARG	1	1.027	1.010	23.513	0.093	0.093	0.000	0.000	0.000	0.000
302	A	336	GLY	0	-0.041	-0.013	27.032	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	GLN	0	-0.052	-0.035	24.851	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	338	GLY	0	0.088	0.030	24.244	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	339	THR	0	0.048	0.032	25.540	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	340	LEU	0	0.047	0.010	21.924	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	341	ASP	-1	-0.923	-0.961	22.387	-0.209	-0.209	0.000	0.000	0.000	0.000
308	A	342	HIS	0	0.039	0.022	20.063	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	343	PHE	0	0.002	-0.003	15.761	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	344	LEU	0	0.023	0.003	17.872	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	345	THR	0	-0.037	-0.008	18.223	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	346	SER	0	-0.015	-0.015	15.632	-0.040	-0.040	0.000	0.000	0.000	0.000
313	A	347	LEU	0	-0.005	-0.006	12.874	-0.099	-0.099	0.000	0.000	0.000	0.000
314	A	348	ALA	0	-0.043	-0.034	13.484	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	349	GLN	0	-0.045	-0.026	13.600	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.035	-0.009	7.210	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	351	ARG	1	0.882	0.940	9.953	0.323	0.323	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.018	0.013	10.673	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)