FMO DATABASE

FMODB ID: GNZ11

Calculation Name: 2GU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PY93

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	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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4396866.335978
FMO2-HF: Nuclear repulsion	4274145.239361
FMO2-HF: Total energy	-122721.096617
FMO2-MP2: Total energy	-123075.851923

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:ALA)

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

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.
-10.757	-6.13	14.517	-8.027	-11.119	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	4	LEU	0	0.035	0.022	3.561	-1.136	0.745	0.005	-1.001	-0.885	0.003
4	A	5	ALA	0	0.033	0.014	6.070	0.599	0.599	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.137	-0.046	2.567	0.897	-0.553	4.462	-1.287	-1.725	-0.006
6	A	7	PHE	0	-0.049	-0.041	2.328	0.170	0.666	1.155	-0.463	-1.188	-0.003
7	A	8	VAL	0	0.064	0.038	6.880	0.279	0.279	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.021	0.018	9.864	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.000	-0.014	12.446	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.007	0.011	15.618	0.039	0.039	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.010	-0.026	19.378	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.016	-0.004	21.918	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.906	-0.932	24.156	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.912	-0.946	25.493	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.886	0.939	22.793	0.274	0.274	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.013	-0.008	17.142	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.020	0.012	19.327	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.019	-0.030	12.082	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.016	-0.019	14.369	0.070	0.070	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.040	0.003	12.378	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.011	0.032	8.222	0.061	0.061	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.010	-0.001	11.194	0.085	0.085	0.000	0.000	0.000	0.000
23	A	24	LYS	1	1.066	1.006	12.037	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.921	0.984	13.066	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.034	0.023	12.871	0.024	0.024	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.025	0.007	9.022	0.010	0.010	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.000	-0.009	11.545	0.033	0.033	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.033	-0.024	14.394	0.025	0.025	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.026	0.000	9.549	0.038	0.038	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.044	-0.012	10.210	0.028	0.028	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.059	-0.017	13.834	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.008	0.027	17.058	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.950	0.979	18.067	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.007	-0.002	16.374	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.852	-0.913	19.271	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.959	0.957	17.104	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.876	-0.951	18.594	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.011	-0.005	18.400	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.822	0.896	14.279	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.057	0.034	12.782	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.038	0.002	13.415	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.012	-0.026	9.774	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.026	0.002	12.978	0.069	0.069	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.851	-0.924	14.951	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.041	-0.002	15.814	0.045	0.045	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.004	0.017	18.244	0.031	0.031	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.011	-0.027	21.509	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.045	-0.043	17.068	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.055	0.036	16.842	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.043	0.019	12.906	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.030	-0.014	11.547	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.015	-0.004	6.878	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.020	0.030	8.183	0.155	0.155	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.025	-0.008	9.193	0.041	0.041	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-1.026	-1.005	9.943	-0.337	-0.337	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.030	0.000	5.200	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.904	0.938	6.313	0.194	0.194	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.038	-0.014	7.252	0.065	0.065	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.809	0.897	2.073	-6.257	-4.647	4.124	-2.749	-2.986	0.001
60	A	61	PHE	0	-0.009	0.010	4.401	0.441	0.622	-0.001	-0.020	-0.160	0.000
61	A	62	LYS	1	0.896	0.970	6.626	-0.784	-0.784	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.052	-0.031	9.537	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.017	-0.005	12.919	0.044	0.044	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.875	-0.931	15.557	0.533	0.533	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.931	0.965	9.966	-0.932	-0.932	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.038	-0.035	9.252	0.144	0.144	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.038	0.004	6.457	0.351	0.351	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.001	-0.011	2.230	-0.061	-1.246	3.636	-1.018	-1.433	-0.003
69	A	70	ASP	-1	-0.849	-0.928	5.943	0.292	0.292	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.014	-0.028	7.928	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.944	-0.972	9.537	0.155	0.155	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.058	-0.023	11.769	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.913	-0.968	13.206	0.031	0.031	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.030	-0.024	11.752	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.041	-0.012	6.296	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.013	-0.001	10.173	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.919	-0.945	13.030	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.009	0.008	5.898	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.061	-0.014	8.674	-0.176	-0.176	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.023	-0.033	10.365	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.025	0.043	11.887	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.009	-0.009	7.019	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.009	0.016	11.532	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.893	-0.941	14.038	-0.342	-0.342	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.068	-0.067	14.009	0.041	0.041	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.013	-0.012	11.276	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.028	0.017	15.576	0.022	0.022	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.033	-0.013	18.746	0.051	0.051	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.074	-0.036	17.154	0.033	0.033	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.075	-0.023	20.070	0.039	0.039	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.006	0.012	16.204	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.018	0.001	21.182	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.040	0.010	22.184	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.935	-0.962	22.897	-0.280	-0.280	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.884	0.940	23.516	0.296	0.296	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.010	0.009	15.015	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.026	0.004	17.235	0.039	0.039	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.015	0.008	12.663	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.857	-0.950	13.248	-0.819	-0.819	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.014	0.034	11.717	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.033	0.033	9.616	-0.395	-0.395	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.906	0.941	7.730	0.325	0.325	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.049	-0.044	7.417	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.060	-0.019	2.397	-1.508	-0.735	0.345	-0.401	-0.718	0.001
105	A	106	VAL	0	0.064	0.030	3.410	1.515	2.251	0.006	-0.296	-0.445	0.000
106	A	107	GLN	0	-0.084	-0.033	3.317	-1.166	-0.438	0.033	-0.396	-0.365	-0.003
107	A	108	VAL	0	0.033	0.003	2.421	-0.262	0.446	0.754	-0.387	-1.076	-0.001
108	A	109	ARG	1	0.954	0.986	5.202	-1.610	-1.560	-0.001	-0.003	-0.046	0.000
109	A	110	HIS	0	-0.004	0.023	8.173	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.042	-0.007	6.575	0.031	0.031	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.753	-0.894	9.345	0.460	0.460	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.025	-0.016	10.992	0.042	0.042	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.000	-0.001	12.339	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.013	0.001	11.479	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.046	-0.017	14.888	0.029	0.029	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.760	0.853	17.531	0.149	0.149	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.039	-0.022	15.646	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.924	0.971	19.061	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.866	-0.927	20.830	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.008	-0.022	23.394	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.045	-0.014	26.576	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.711	-0.790	22.321	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.035	0.002	23.739	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.102	-0.065	18.376	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.015	0.040	21.498	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.040	0.013	23.482	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.040	-0.020	24.858	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.072	0.026	21.707	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.949	0.969	21.617	0.179	0.179	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.003	-0.001	21.775	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.905	0.956	17.906	0.220	0.220	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.020	0.002	17.378	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.945	0.970	16.834	0.215	0.215	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.014	0.008	16.525	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.038	0.013	11.806	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.018	0.015	11.981	-0.190	-0.190	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.020	-0.015	12.577	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.025	-0.001	9.912	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.041	-0.028	8.082	-0.377	-0.377	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.102	-0.058	7.250	0.124	0.124	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.032	0.019	10.823	0.037	0.037	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.009	0.002	13.264	0.128	0.128	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.012	-0.012	15.617	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.955	-0.977	18.105	-0.328	-0.328	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.036	-0.022	18.214	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.796	-0.903	15.469	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.010	-0.007	18.883	0.028	0.028	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.066	0.006	20.983	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.045	-0.021	22.192	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.034	-0.020	18.334	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.038	0.025	17.248	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.798	-0.891	12.989	0.020	0.020	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.047	-0.034	15.365	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.011	-0.014	18.116	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.843	-0.929	21.182	0.076	0.076	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.003	0.010	22.977	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.022	-0.008	24.904	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.072	-0.070	27.316	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.012	-0.005	27.997	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.776	-0.813	30.371	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.015	-0.021	31.927	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.070	-0.043	31.308	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.001	-0.024	27.355	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.042	0.006	24.555	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.044	-0.015	24.135	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.006	0.004	20.507	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.934	0.969	20.604	-0.147	-0.147	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.096	-0.036	14.930	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.851	-0.922	17.345	0.309	0.309	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.027	-0.039	12.396	0.044	0.044	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.062	-0.026	14.613	0.068	0.068	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.015	-0.003	17.155	0.024	0.024	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.077	-0.014	11.803	0.072	0.072	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.939	0.961	13.189	-0.209	-0.209	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.049	-0.007	6.742	0.102	0.102	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.037	-0.021	4.583	0.360	0.459	-0.001	-0.006	-0.092	0.000
177	A	178	PRO	0	0.013	0.021	9.044	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.059	-0.026	11.292	0.181	0.181	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.070	0.022	13.988	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.055	-0.012	15.435	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.860	-0.928	17.290	0.195	0.195	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.857	-0.947	15.180	0.316	0.316	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.037	0.021	19.363	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.806	0.905	14.078	0.111	0.111	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.014	0.010	20.095	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.023	0.003	19.909	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.004	0.009	22.933	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.038	0.036	25.122	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.004	-0.018	27.429	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.890	0.962	23.900	0.211	0.211	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.030	0.008	28.537	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.898	-0.940	31.679	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.030	-0.016	29.770	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.018	0.015	33.955	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.818	-0.917	36.381	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.925	0.959	37.697	0.019	0.019	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.021	-0.004	35.221	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.067	0.053	32.714	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.000	-0.009	33.789	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.022	-0.002	36.336	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.068	0.037	27.200	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.007	0.000	32.000	0.008	0.008	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.057	-0.046	33.053	0.008	0.008	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.058	0.018	30.526	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.028	-0.001	28.074	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.863	0.947	30.926	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.002	-0.009	33.157	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.033	-0.015	31.280	0.007	0.007	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.008	0.009	25.771	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.042	0.030	29.219	0.006	0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.896	0.944	27.987	-0.143	-0.143	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.036	-0.018	22.876	0.010	0.010	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.017	-0.003	24.879	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.005	0.017	23.750	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.021	0.015	18.623	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.072	0.026	20.189	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.037	-0.017	15.185	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.015	-0.001	17.592	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.930	0.969	14.752	0.364	0.364	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.989	0.994	19.795	0.143	0.143	0.000	0.000	0.000	0.000
221	A	222	HIS	0	-0.023	-0.007	15.660	0.024	0.024	0.000	0.000	0.000	0.000
222	A	223	TRP	0	0.005	-0.003	20.448	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.847	0.938	13.062	-0.163	-0.163	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.010	0.013	19.708	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.014	0.003	18.808	0.026	0.026	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.078	0.034	21.540	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.088	0.030	23.375	0.013	0.013	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.069	-0.026	24.664	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.061	-0.037	19.097	0.065	0.065	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.003	0.006	20.550	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.049	0.023	21.879	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.056	0.048	17.373	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.025	-0.014	15.581	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.048	0.013	17.917	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.935	-0.977	18.439	0.237	0.237	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.879	0.942	11.366	-0.591	-0.591	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.010	0.009	15.811	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.791	-0.902	17.500	0.045	0.045	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.935	0.938	15.184	-0.283	-0.283	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.890	0.951	11.711	0.305	0.305	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.001	0.004	16.111	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.860	0.956	18.489	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.082	-0.036	15.928	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.847	-0.895	18.062	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.899	0.936	16.384	0.189	0.189	0.000	0.000	0.000	0.000
246	A	254	TYR	0	-0.035	-0.037	20.794	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.883	-0.949	22.525	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.864	-0.937	23.877	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	257	GLY	0	-0.053	-0.010	25.176	0.007	0.007	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.902	-0.978	27.157	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.017	0.012	27.766	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.012	-0.019	30.080	0.009	0.009	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.068	-0.039	25.682	0.008	0.008	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.028	0.009	25.687	0.013	0.013	0.000	0.000	0.000	0.000
255	A	263	HIS	0	-0.039	0.001	26.538	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	PRO	0	0.034	-0.003	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	GLY	0	0.025	-0.002	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	TRP	0	0.001	-0.010	19.398	0.012	0.012	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.889	0.954	26.414	0.007	0.007	0.000	0.000	0.000	0.000
260	A	268	THR	0	0.009	-0.005	28.207	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	269	CYS	0	-0.023	0.025	25.701	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.057	0.006	22.014	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	GLY	0	0.034	0.019	25.359	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.040	-0.039	28.477	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.034	-0.014	22.793	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	274	CYS	0	-0.068	-0.028	24.861	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.010	0.012	26.556	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.018	0.009	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	277	THR	0	-0.061	-0.018	29.459	0.007	0.007	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.017	0.003	27.586	0.003	0.003	0.000	0.000	0.000	0.000
271	A	279	PHE	0	0.101	0.036	22.702	0.004	0.004	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.997	-1.010	26.256	0.109	0.109	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.032	-0.010	29.017	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	ALA	0	0.061	0.023	27.619	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	LYS	1	0.892	0.955	26.361	-0.140	-0.140	0.000	0.000	0.000	0.000
276	A	284	THR	0	0.057	0.024	27.704	0.009	0.009	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.062	-0.029	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	LEU	0	0.002	0.008	24.774	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	287	TYR	0	0.024	0.005	28.977	0.001	0.001	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.040	-0.018	31.454	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	289	ILE	0	0.009	0.022	32.842	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.891	0.945	34.028	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.047	0.021	33.989	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.064	0.042	35.855	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.991	0.961	38.602	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	294	THR	0	0.050	0.028	40.446	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	VAL	0	0.072	0.036	35.309	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	ARG	1	0.897	0.955	38.662	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	297	THR	0	0.054	0.040	40.116	0.002	0.002	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.001	0.003	39.446	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.062	-0.036	36.458	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	ASN	0	-0.010	-0.012	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.876	0.950	42.564	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	302	ILE	0	0.002	0.018	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.934	-0.965	41.261	0.046	0.046	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.012	-0.013	42.245	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.875	-0.945	44.080	0.016	0.016	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.050	-0.020	39.664	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	307	ILE	0	-0.057	-0.014	43.883	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	SER	0	-0.075	-0.057	46.639	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	MET	0	-0.014	0.028	46.576	-0.003	-0.003	0.000	0.000	0.000	0.000

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