FMO DATABASE

FMODB ID: NN44Q

Calculation Name: 3GHY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GHY

Chain ID: A

ChEMBL ID:

UniProt ID: F6G5W7

Base Structure: X-ray

Registration Date: 2023-09-24

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4501586.762724
FMO2-HF: Nuclear repulsion	4382457.207028
FMO2-HF: Total energy	-119129.555696
FMO2-MP2: Total energy	-119474.830896

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:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-5.804	-2.129	0.632	-1.746	-2.559	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.019

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	2	THR	0	-0.030	-0.021	2.627	-2.307	0.978	0.635	-1.708	-2.212	-0.004
4	A	3	ARG	1	0.714	0.845	4.779	3.814	4.012	-0.001	-0.019	-0.177	0.000
5	A	4	ILE	0	0.087	0.042	7.366	0.195	0.195	0.000	0.000	0.000	0.000
6	A	5	CYS	0	-0.024	-0.001	10.574	0.083	0.083	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.008	0.011	14.303	0.072	0.072	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.017	0.003	17.323	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.033	-0.010	20.423	0.042	0.042	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.011	-0.019	21.451	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.006	0.015	23.487	0.014	0.014	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.016	-0.018	24.039	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.061	0.024	21.236	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.058	0.033	19.733	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.022	-0.001	19.111	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.050	-0.049	20.072	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.004	0.001	16.216	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.033	0.011	15.311	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.000	-0.007	15.626	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.830	0.883	16.600	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.011	-0.003	10.242	0.024	0.024	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.018	0.007	12.456	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.056	-0.033	14.341	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.039	-0.004	11.693	0.030	0.030	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.022	-0.006	11.667	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.861	-0.905	6.867	-0.782	-0.782	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.003	-0.002	9.367	0.146	0.146	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.033	-0.008	10.476	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.016	-0.027	12.250	0.133	0.133	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.011	-0.016	15.516	0.047	0.047	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.040	0.042	18.822	0.009	0.009	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.029	-0.024	20.996	0.041	0.041	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.911	0.927	24.465	0.202	0.202	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.018	0.005	28.222	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.050	0.013	30.343	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.004	-0.012	26.006	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.017	0.020	24.484	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	37	GLN	0	0.047	0.015	26.547	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.030	0.029	28.785	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.060	-0.025	22.303	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.055	-0.043	24.135	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.057	-0.025	25.515	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.006	0.006	27.380	0.007	0.007	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.039	0.041	23.031	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.041	-0.022	18.696	0.023	0.023	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.825	0.911	22.319	0.198	0.198	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.008	0.001	21.142	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.025	-0.009	24.445	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.726	-0.850	22.262	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.850	-0.914	25.286	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.023	-0.002	28.262	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.011	0.012	27.016	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.009	-0.021	27.165	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.036	0.035	22.312	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.034	-0.039	23.517	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.021	0.029	17.977	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.018	0.001	18.653	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.007	0.016	16.973	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.874	0.937	15.501	0.781	0.781	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.007	0.003	18.082	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.005	-0.008	19.839	0.034	0.034	0.000	0.000	0.000	0.000
62	A	61	HIS	0	0.023	0.010	22.569	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.844	-0.913	22.568	-0.400	-0.400	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.063	0.012	19.051	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.004	-0.007	18.061	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.014	-0.005	18.269	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.098	-0.037	15.152	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.063	0.040	13.848	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.819	-0.888	9.241	-1.388	-1.388	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.020	-0.027	9.709	-0.296	-0.296	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.765	-0.850	4.910	-5.633	-5.477	-0.001	-0.019	-0.136	0.000
72	A	71	VAL	0	-0.017	-0.014	7.096	0.600	0.600	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.014	0.014	9.903	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.021	-0.009	13.031	0.110	0.110	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.013	-0.001	16.116	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.010	-0.003	19.611	0.038	0.038	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.028	-0.010	22.184	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.845	0.908	25.452	0.085	0.085	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.027	0.006	28.569	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.007	-0.003	29.571	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.021	-0.002	28.855	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.014	0.007	23.427	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.750	-0.861	26.352	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.056	-0.010	28.118	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.019	-0.004	22.781	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.030	0.018	22.473	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.047	0.011	22.285	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	87	GLY	0	-0.035	-0.007	23.692	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.007	-0.023	18.288	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.045	0.034	18.101	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.024	-0.016	17.876	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.042	-0.012	14.745	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.035	-0.015	13.230	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.048	0.029	12.506	0.072	0.072	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.029	-0.035	11.399	0.028	0.028	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.036	0.025	7.865	0.184	0.184	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.043	-0.012	8.340	0.030	0.030	0.000	0.000	0.000	0.000
98	A	97	CYS	0	-0.027	0.005	9.286	0.285	0.285	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.015	-0.004	10.959	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.049	0.024	12.741	0.086	0.086	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.031	-0.009	15.358	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.016	-0.005	19.194	0.038	0.038	0.000	0.000	0.000	0.000
103	A	102	MET	0	-0.039	-0.013	21.004	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.076	-0.047	24.648	0.027	0.027	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.013	-0.009	28.163	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.006	-0.001	28.527	0.008	0.008	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.002	0.014	24.394	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	107	TRP	0	0.072	-0.002	20.996	0.012	0.012	0.000	0.000	0.000	0.000
109	A	108	TRP	0	0.050	0.040	21.675	0.015	0.015	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.032	-0.011	25.071	0.018	0.018	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.063	0.008	26.637	0.015	0.015	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.848	-0.883	24.089	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.773	0.869	24.255	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.007	0.010	25.898	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.035	0.011	28.884	0.007	0.007	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.002	-0.006	32.091	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.015	0.003	33.308	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	GLN	0	0.016	0.013	27.232	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.016	0.013	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.050	-0.016	29.937	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.875	0.945	30.547	0.049	0.049	0.000	0.000	0.000	0.000
122	A	121	LEU	0	0.006	0.005	30.807	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.009	-0.029	32.962	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.044	-0.018	34.737	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.060	-0.035	29.860	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.775	-0.889	28.294	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.018	0.027	31.011	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	HIS	0	0.009	0.001	32.871	0.003	0.003	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.027	-0.002	29.633	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.834	0.880	28.142	0.091	0.091	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.011	-0.002	24.414	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.012	-0.006	23.909	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.075	-0.041	23.517	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.031	-0.006	22.302	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.033	-0.008	18.277	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.033	0.021	18.501	0.033	0.033	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.004	-0.039	18.330	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.866	0.936	12.771	0.213	0.213	0.000	0.000	0.000	0.000
139	A	138	HIS	0	-0.034	-0.014	12.862	0.082	0.082	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.067	-0.011	14.034	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.023	0.015	12.436	0.055	0.055	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.014	0.015	15.912	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	142	CYS	0	-0.038	-0.032	17.677	0.039	0.039	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.007	0.002	19.620	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	144	VAL	0	0.023	0.009	22.287	0.021	0.021	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.021	-0.018	23.198	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.016	0.012	21.106	0.006	0.006	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.013	-0.010	25.675	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.028	-0.010	24.010	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.006	0.005	27.518	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.015	-0.017	27.959	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.047	-0.006	29.437	0.008	0.008	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.004	0.000	30.554	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.022	0.000	29.573	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.055	0.025	25.449	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	HIS	0	-0.049	-0.014	25.428	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.015	-0.003	23.260	0.013	0.013	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.859	0.927	26.435	0.049	0.049	0.000	0.000	0.000	0.000
159	A	158	HIS	0	0.012	-0.016	24.672	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.028	-0.015	27.043	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.001	-0.008	28.507	0.013	0.013	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.064	0.041	26.255	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.859	0.908	20.692	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.811	0.889	20.674	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.002	-0.010	17.079	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.022	0.013	20.298	0.024	0.024	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.014	0.004	14.190	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.084	0.015	17.644	0.030	0.030	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.714	-0.795	14.227	0.275	0.275	0.000	0.000	0.000	0.000
170	A	169	PRO	0	-0.046	-0.012	17.703	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.034	0.015	20.262	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	171	GLY	0	-0.022	-0.003	21.184	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	172	GLY	0	-0.023	-0.011	20.534	0.010	0.010	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.006	-0.008	16.927	0.014	0.014	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.039	-0.055	13.207	0.029	0.029	0.000	0.000	0.000	0.000
176	A	175	PRO	0	0.039	0.004	9.772	0.054	0.054	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.795	0.860	8.276	0.113	0.113	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.031	0.037	9.334	0.083	0.083	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.027	0.014	10.997	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.048	-0.031	5.841	0.032	0.032	0.000	0.000	0.000	0.000
181	A	180	ILE	0	0.023	0.004	7.986	0.088	0.088	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.020	0.003	9.881	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.007	-0.001	8.788	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.030	-0.005	6.549	-0.122	-0.122	0.000	0.000	0.000	0.000
185	A	184	PHE	0	0.028	-0.013	8.944	-0.263	-0.263	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.021	0.014	12.563	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.838	0.896	4.783	-1.204	-1.168	-0.001	0.000	-0.034	0.000
188	A	187	ALA	0	0.011	0.020	11.822	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.024	0.007	13.799	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.046	-0.025	15.419	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.007	-0.014	16.949	0.045	0.045	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.002	-0.002	15.314	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.783	-0.848	17.073	0.257	0.257	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.046	-0.035	16.384	0.034	0.034	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.035	-0.045	18.982	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.856	-0.934	20.482	0.332	0.332	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.004	-0.007	22.471	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.031	0.034	20.692	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	198	GLN	0	0.002	-0.014	23.324	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.952	0.959	26.462	-0.137	-0.137	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.834	-0.889	24.848	0.149	0.149	0.000	0.000	0.000	0.000
202	A	201	ILE	0	-0.021	-0.006	23.557	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	202	TRP	0	0.007	-0.006	27.350	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	203	PHE	0	-0.024	-0.002	30.128	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.894	0.945	26.762	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.011	0.005	30.715	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	206	TRP	0	-0.023	-0.026	32.666	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	207	GLY	0	-0.001	-0.004	34.521	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.109	-0.072	32.964	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.027	0.010	35.965	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.057	0.018	37.518	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	MET	0	0.025	0.022	38.354	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.032	-0.013	34.909	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	213	PRO	0	0.079	0.015	38.574	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.060	0.032	41.481	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	215	SER	0	0.009	0.022	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.013	-0.010	40.554	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.045	-0.016	43.358	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.027	-0.027	46.350	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.025	0.003	45.579	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	ALA	0	-0.069	-0.029	46.073	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.012	-0.018	42.942	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	CYS	0	-0.028	-0.035	39.723	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.785	-0.895	42.290	0.015	0.015	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.940	0.974	45.152	0.008	0.008	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.058	-0.033	42.787	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.038	-0.030	42.121	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.828	-0.867	46.724	0.016	0.016	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.856	-0.918	50.094	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.040	0.011	51.048	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.013	0.006	52.476	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.011	-0.006	47.938	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.038	0.012	47.522	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.016	-0.003	47.686	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	PHE	0	-0.033	-0.009	46.934	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.050	-0.036	43.851	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.033	0.006	43.981	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.000	0.010	45.224	0.003	0.003	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.001	-0.005	41.394	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	MET	0	-0.027	-0.011	39.293	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.009	0.015	41.279	0.005	0.005	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.763	-0.890	43.028	0.014	0.014	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.037	0.004	37.921	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.819	0.929	38.060	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	244	ALA	0	-0.006	-0.002	39.287	0.005	0.005	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.019	-0.011	37.058	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.037	0.016	35.266	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.030	-0.028	35.407	0.006	0.006	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.825	0.919	37.546	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.009	0.001	33.108	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.014	0.021	31.961	0.003	0.003	0.000	0.000	0.000	0.000
252	A	251	CYS	0	-0.081	-0.022	30.300	0.013	0.013	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.035	0.026	32.721	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.009	-0.012	34.235	0.008	0.008	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.900	-0.949	35.775	0.093	0.093	0.000	0.000	0.000	0.000
256	A	255	GLN	0	0.022	-0.002	36.875	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	256	SER	0	0.003	-0.016	38.890	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.071	0.024	41.355	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.785	-0.875	42.645	0.037	0.037	0.000	0.000	0.000	0.000
260	A	259	ALA	0	0.006	0.008	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.861	0.925	33.847	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	261	SER	0	0.011	-0.006	39.553	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.002	0.004	42.257	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.002	-0.005	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	264	THR	0	-0.012	-0.006	38.168	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.821	0.896	39.174	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	266	GLN	0	-0.039	-0.018	40.375	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.050	-0.010	34.996	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	GLY	0	0.031	0.039	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.008	-0.007	41.380	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	270	PHE	0	-0.006	-0.001	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.923	0.956	38.635	0.029	0.029	0.000	0.000	0.000	0.000
273	A	272	THR	0	0.045	0.016	36.147	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	SER	0	0.017	-0.007	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	274	MET	0	-0.050	-0.005	34.075	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.036	-0.009	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	276	GLN	0	-0.058	-0.048	36.288	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.769	-0.857	32.327	-0.044	-0.044	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.026	0.017	29.415	0.004	0.004	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.824	-0.902	30.164	-0.096	-0.096	0.000	0.000	0.000	0.000
281	A	280	ALA	0	0.037	0.005	32.921	0.007	0.007	0.000	0.000	0.000	0.000
282	A	281	GLY	0	-0.006	0.005	36.695	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	282	ARG	1	0.911	0.955	37.941	0.074	0.074	0.000	0.000	0.000	0.000
284	A	283	GLY	0	0.057	0.039	35.638	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.006	0.007	33.994	0.006	0.006	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.050	0.015	35.121	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.799	-0.894	29.990	-0.060	-0.060	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.001	-0.017	34.126	0.006	0.006	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.804	-0.884	35.064	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	289	ALA	0	0.068	0.024	30.662	0.005	0.005	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.029	0.001	32.163	0.009	0.009	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.004	0.000	34.488	0.006	0.006	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.009	0.013	37.510	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	SER	0	0.006	-0.016	33.485	0.004	0.004	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.015	0.006	35.382	0.004	0.004	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.866	0.907	37.161	0.009	0.009	0.000	0.000	0.000	0.000
297	A	296	GLU	-1	-0.821	-0.894	36.482	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	297	ILE	0	0.014	0.001	33.228	0.002	0.002	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.026	0.005	37.568	0.004	0.004	0.000	0.000	0.000	0.000
300	A	299	LEU	0	-0.019	-0.005	40.890	0.002	0.002	0.000	0.000	0.000	0.000
301	A	300	HIS	0	-0.048	-0.035	37.188	0.004	0.004	0.000	0.000	0.000	0.000
302	A	301	VAL	0	-0.033	-0.005	38.389	0.003	0.003	0.000	0.000	0.000	0.000
303	A	302	GLY	0	0.028	0.030	40.802	0.004	0.004	0.000	0.000	0.000	0.000
304	A	303	VAL	0	-0.068	-0.041	42.234	0.002	0.002	0.000	0.000	0.000	0.000
305	A	304	PRO	0	-0.003	-0.008	44.662	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	305	THR	0	-0.004	-0.006	42.711	0.002	0.002	0.000	0.000	0.000	0.000
307	A	306	PRO	0	0.023	0.024	45.816	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	307	GLN	0	0.013	0.003	46.416	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	308	ILE	0	0.020	-0.005	40.939	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	ASP	-1	-0.817	-0.871	44.223	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	310	THR	0	-0.017	-0.009	46.334	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.028	-0.008	41.632	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	LEU	0	-0.008	-0.010	40.665	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	313	GLY	0	-0.019	-0.014	43.759	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.034	0.010	47.136	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.006	0.003	41.606	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	316	ARG	1	0.960	0.983	42.910	0.022	0.022	0.000	0.000	0.000	0.000
318	A	317	LEU	0	0.024	0.023	44.023	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	318	HIS	0	-0.037	-0.015	45.208	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.020	-0.021	41.969	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	GLN	0	-0.009	-0.007	44.108	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.056	-0.027	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	ARG	1	0.912	0.963	44.235	0.034	0.034	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.011	0.010	43.192	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.065	-0.030	39.694	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	325	TYR	0	-0.045	-0.040	38.990	0.000	0.000	0.000	0.000	0.000	0.000

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