FMO DATABASE

FMODB ID: K3MY3

Calculation Name: 2GFP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GFP

Chain ID: A

ChEMBL ID:

UniProt ID: P31442

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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5847560.342804
FMO2-HF: Nuclear repulsion	5703661.419746
FMO2-HF: Total energy	-143898.923058
FMO2-MP2: Total energy	-144302.676677

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-3.493	-0.916	8.263	-4.185	-6.655	-0.002

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.002

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	11	LEU	0	0.052	0.014	3.814	-2.614	-0.970	0.003	-0.719	-0.928	0.003
4	A	12	MET	0	-0.034	0.015	1.873	-1.339	-1.490	8.126	-3.269	-4.706	-0.006
5	A	13	LEU	0	0.016	0.013	4.384	0.342	0.684	-0.001	-0.072	-0.270	0.000
6	A	14	VAL	0	0.022	0.014	6.523	0.209	0.209	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.009	0.005	7.339	0.046	0.046	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.000	-0.011	8.779	0.030	0.030	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.044	-0.028	10.323	0.056	0.056	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.033	0.042	12.282	0.035	0.035	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.001	0.016	13.366	0.012	0.012	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.015	-0.011	14.776	0.013	0.013	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.010	-0.014	15.120	0.023	0.023	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.009	-0.017	17.081	0.016	0.016	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.038	0.001	19.525	0.007	0.007	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.018	-0.016	19.948	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	THR	0	0.002	-0.015	22.034	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.021	0.022	23.662	0.007	0.007	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.006	0.005	23.752	0.004	0.004	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.007	-0.001	26.274	0.001	0.001	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.010	0.005	28.073	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.061	0.034	29.153	0.000	0.000	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.062	-0.029	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.005	0.011	32.515	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.828	-0.943	33.151	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.007	-0.001	33.799	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.041	-0.047	35.125	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.787	0.881	37.015	0.012	0.012	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.939	-0.953	39.316	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.034	0.002	37.513	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.020	-0.029	41.690	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.027	-0.003	40.406	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.948	0.965	41.017	0.013	0.013	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.745	-0.833	39.530	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.062	0.032	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.006	0.013	36.961	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.025	0.012	34.512	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.004	-0.021	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.047	-0.037	34.687	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.015	-0.004	29.485	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.023	0.017	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.025	0.002	29.980	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.019	-0.014	28.923	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	52	TYR	0	0.009	0.010	22.512	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.021	-0.008	24.972	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.012	0.015	26.656	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.035	-0.005	21.581	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	0.025	0.027	19.653	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.015	0.004	22.226	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.003	-0.001	24.037	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.020	-0.023	19.214	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.031	-0.027	18.261	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.002	0.020	20.414	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	62	PHE	0	-0.022	-0.031	22.513	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.026	-0.003	12.850	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.020	0.030	16.825	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.065	0.030	16.924	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.075	-0.032	16.864	0.002	0.002	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.066	-0.043	12.914	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.832	-0.907	13.476	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.814	0.890	14.973	0.229	0.229	0.000	0.000	0.000	0.000
62	A	70	VAL	0	0.005	0.015	12.794	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.053	0.018	13.663	0.030	0.030	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.912	0.959	5.800	0.820	0.820	0.000	0.000	0.000	0.000
65	A	73	ARG	1	1.013	1.001	10.894	0.337	0.337	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.003	-0.017	12.771	0.031	0.031	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.033	0.020	16.380	0.023	0.023	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.020	-0.007	13.941	0.014	0.014	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.011	0.010	10.974	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.012	0.012	15.193	0.030	0.030	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.029	0.023	17.402	0.024	0.024	0.000	0.000	0.000	0.000
72	A	80	MET	0	0.001	0.016	18.397	0.015	0.015	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.046	-0.031	17.929	0.021	0.021	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.001	0.000	20.019	0.016	0.016	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.011	-0.008	23.082	0.011	0.011	0.000	0.000	0.000	0.000
76	A	84	MET	0	0.010	0.031	21.312	0.016	0.016	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.050	-0.039	22.866	0.011	0.011	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.009	0.005	25.835	0.008	0.008	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.009	0.002	26.609	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.019	0.012	28.671	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.021	0.023	30.543	0.003	0.003	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.022	0.013	32.259	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.061	-0.041	29.972	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.030	0.026	33.373	0.003	0.003	0.000	0.000	0.000	0.000
85	A	93	THR	0	0.013	-0.004	36.145	0.001	0.001	0.000	0.000	0.000	0.000
86	A	94	SER	0	-0.020	-0.017	36.527	0.002	0.002	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.013	-0.003	34.856	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.073	0.026	36.283	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.025	0.002	38.811	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.019	-0.006	34.351	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.026	0.007	31.585	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.028	0.033	31.440	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.011	0.007	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.030	-0.012	28.915	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.004	-0.017	27.073	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.030	0.018	25.855	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.048	0.005	23.678	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.042	-0.008	22.695	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.001	0.010	21.203	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.015	0.004	19.864	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	109	GLY	0	-0.004	-0.006	19.557	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.039	0.013	15.765	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.052	0.032	14.983	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.059	-0.022	16.020	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.018	0.005	12.290	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.041	0.015	11.338	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.039	-0.014	13.247	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	MET	0	0.000	0.019	9.412	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.014	0.004	8.659	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.851	0.918	9.354	0.182	0.182	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.044	-0.015	10.865	0.053	0.053	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.090	0.045	4.843	0.017	0.017	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.050	-0.029	6.490	0.061	0.061	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.870	0.930	8.150	0.213	0.213	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.801	-0.900	7.324	-0.377	-0.377	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.075	-0.036	6.743	0.049	0.049	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.052	-0.036	8.915	0.058	0.058	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.883	-0.920	11.581	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.846	0.917	8.279	0.059	0.059	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.050	-0.032	12.081	0.039	0.039	0.000	0.000	0.000	0.000
121	A	129	GLN	0	0.038	0.021	15.423	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.005	0.022	11.520	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.888	0.938	15.597	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.123	0.045	14.571	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.032	0.019	14.338	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.019	0.019	10.411	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.001	-0.010	9.936	0.051	0.051	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.016	-0.010	11.527	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.021	0.013	15.096	0.002	0.002	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.005	-0.020	10.576	0.041	0.041	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.048	-0.008	11.933	0.001	0.001	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.076	0.028	15.045	0.007	0.007	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.015	-0.004	16.690	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.019	-0.002	12.416	0.012	0.012	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.007	-0.012	17.095	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	144	SER	0	-0.034	-0.034	20.032	0.007	0.007	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.025	-0.008	20.675	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.008	-0.011	18.440	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.003	0.006	20.754	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.013	0.019	24.165	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.048	-0.032	25.265	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.033	0.017	22.371	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.003	0.004	26.585	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLY	0	-0.026	-0.018	29.683	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.049	-0.006	29.750	0.004	0.004	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.059	-0.047	29.617	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.004	0.019	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.786	-0.908	31.803	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.026	0.012	27.332	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.038	-0.023	27.961	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	159	TRP	0	0.018	-0.006	27.583	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	160	ASN	0	0.059	0.025	25.221	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	TRP	0	0.083	0.035	23.498	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.884	0.951	22.540	0.043	0.043	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.014	0.008	21.758	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	164	CYS	0	-0.026	-0.020	19.174	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.018	-0.016	17.775	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.002	-0.008	17.209	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.037	-0.003	16.475	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.012	0.018	12.570	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.008	0.018	12.235	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.025	-0.028	12.358	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.017	0.024	10.921	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.040	-0.011	7.623	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.027	-0.012	8.217	-0.167	-0.167	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.034	-0.010	10.613	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.001	-0.001	4.710	0.015	0.062	-0.001	-0.001	-0.044	0.000
168	A	176	THR	0	-0.061	-0.064	4.880	-0.531	-0.440	-0.001	-0.009	-0.081	0.000
169	A	177	PHE	0	-0.026	-0.003	5.599	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.027	0.018	5.557	0.084	0.084	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.011	-0.010	7.789	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.025	0.006	8.176	0.012	0.012	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.949	0.958	7.417	0.447	0.447	0.000	0.000	0.000	0.000
174	A	182	TRP	0	-0.001	-0.006	2.807	-0.716	-0.112	0.137	-0.115	-0.626	0.001
175	A	183	MET	0	-0.007	0.016	9.252	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.013	0.007	11.974	0.003	0.003	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.836	-0.909	15.295	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.017	-0.004	18.026	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.976	0.987	20.354	0.141	0.141	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.100	-0.067	22.030	0.010	0.010	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.015	-0.010	24.709	0.009	0.009	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.862	-0.917	21.301	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.032	-0.005	23.977	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.091	0.065	24.280	0.010	0.010	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.869	0.897	27.274	0.090	0.090	0.000	0.000	0.000	0.000
186	A	194	THR	0	-0.004	0.005	30.848	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.930	0.946	33.229	0.044	0.044	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.074	0.030	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.057	-0.010	37.286	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.090	0.036	35.659	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.059	-0.021	34.677	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.067	0.038	37.506	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	LYS	1	1.035	1.010	41.380	0.028	0.028	0.000	0.000	0.000	0.000
194	A	202	THR	0	0.005	-0.004	35.561	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.023	0.018	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.036	-0.020	39.635	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.024	0.023	37.305	0.002	0.002	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.022	-0.021	33.214	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.017	-0.009	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.083	0.057	37.235	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	PHE	0	0.001	-0.011	31.301	0.002	0.002	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.010	0.006	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	CYS	0	-0.024	-0.024	33.894	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	TYR	0	0.029	0.005	30.903	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.052	0.002	28.406	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.025	0.006	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	MET	0	0.023	0.005	33.809	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.040	0.004	30.325	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.015	-0.015	28.124	0.001	0.001	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.036	0.018	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.038	0.001	34.333	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.051	-0.025	30.602	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.028	0.025	32.346	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLY	0	0.001	0.000	33.403	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.044	-0.022	35.287	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.007	0.000	31.337	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	ALA	0	-0.016	-0.021	33.312	0.001	0.001	0.000	0.000	0.000	0.000
218	A	226	PHE	0	-0.018	-0.014	35.630	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.807	-0.933	32.207	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.032	-0.021	32.219	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	CYS	0	-0.108	-0.039	34.136	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.011	-0.037	37.587	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.026	0.008	37.468	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.033	-0.018	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.090	-0.039	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	MET	0	0.095	0.051	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	GLY	0	-0.005	0.008	35.184	0.002	0.002	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.001	-0.007	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.021	0.007	33.696	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.034	0.018	32.413	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.026	0.010	29.918	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.009	-0.026	29.015	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	SER	0	0.031	0.059	30.608	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	SER	0	0.064	0.023	25.180	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.037	0.014	25.601	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.029	-0.011	26.606	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.035	-0.021	25.716	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	SER	0	0.019	0.007	22.671	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.025	-0.027	23.496	0.007	0.007	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.051	-0.027	25.746	0.004	0.004	0.000	0.000	0.000	0.000
241	A	249	PHE	0	0.016	0.024	21.253	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.055	-0.032	18.816	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.028	0.023	22.293	0.008	0.008	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.019	0.000	24.616	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	ILE	0	-0.006	0.014	17.969	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	254	PRO	0	-0.015	-0.007	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	ALA	0	0.026	0.012	21.805	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.002	-0.007	21.804	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.037	-0.013	17.436	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.022	0.006	21.669	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.005	-0.003	25.129	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.016	0.008	22.190	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	TRP	0	-0.010	-0.005	22.640	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.018	-0.029	27.051	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	ALA	0	-0.019	-0.005	27.244	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	264	GLY	0	0.024	0.020	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.957	0.976	31.155	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.045	-0.036	33.205	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.080	0.050	32.366	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	LYS	1	0.859	0.966	27.282	0.029	0.029	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.849	0.922	31.383	0.029	0.029	0.000	0.000	0.000	0.000
262	A	270	PHE	0	0.031	0.017	34.325	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.031	-0.006	31.826	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	THR	0	0.016	-0.007	31.349	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.026	0.008	33.908	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	MET	0	-0.017	0.013	35.683	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	TRP	0	0.046	0.006	31.666	0.002	0.002	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.054	0.018	35.070	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	SER	0	-0.002	-0.007	37.305	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	0.000	-0.009	38.551	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.016	0.013	35.113	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	CYS	0	-0.040	-0.025	38.952	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	CYS	0	-0.078	-0.036	42.104	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.021	0.002	39.896	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.061	-0.016	41.728	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.035	-0.014	43.146	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.014	0.023	45.300	0.001	0.001	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.040	-0.036	44.127	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LEU	0	0.003	-0.007	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	MET	0	0.016	0.012	41.327	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	TRP	0	0.006	0.006	35.873	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	ILE	0	0.012	-0.015	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	PRO	0	-0.040	-0.005	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ASP	-1	-0.781	-0.874	37.606	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	293	TRP	0	0.014	0.004	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.027	-0.017	32.964	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.056	0.026	33.594	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	0.060	0.030	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	MET	0	-0.040	-0.004	28.866	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	298	ASN	0	0.039	0.024	28.786	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.005	0.002	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	300	TRP	0	0.028	0.010	19.616	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.038	-0.040	25.174	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.066	-0.025	26.967	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.029	0.010	24.480	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	304	VAL	0	0.000	0.020	19.935	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	305	PRO	0	0.005	-0.018	22.081	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	306	ALA	0	-0.032	-0.009	23.847	0.001	0.001	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.013	0.001	21.249	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.083	-0.025	18.506	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	309	PHE	0	0.019	0.011	20.989	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	310	PHE	0	0.029	0.010	23.810	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	311	PHE	0	-0.032	-0.027	15.058	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	312	GLY	0	-0.023	-0.001	19.738	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.018	-0.023	21.313	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.021	0.015	24.241	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.038	-0.033	19.139	0.000	0.000	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.021	0.024	18.145	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.019	0.018	22.111	0.004	0.004	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.042	-0.004	25.179	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.077	-0.040	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.091	0.074	22.500	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	321	THR	0	0.022	0.001	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.003	-0.012	26.307	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.021	0.016	25.429	0.004	0.004	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.007	-0.009	23.241	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	325	MET	0	-0.044	-0.027	24.575	0.002	0.002	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.845	-0.941	28.337	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.015	-0.017	24.666	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	PHE	0	0.005	0.006	20.803	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.001	0.009	26.240	0.005	0.005	0.000	0.000	0.000	0.000
322	A	330	PHE	0	-0.015	0.007	29.525	0.004	0.004	0.000	0.000	0.000	0.000
323	A	331	LEU	0	-0.007	0.019	26.886	0.005	0.005	0.000	0.000	0.000	0.000
324	A	332	ALA	0	0.024	0.007	27.522	0.004	0.004	0.000	0.000	0.000	0.000
325	A	333	GLY	0	0.011	0.016	29.661	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	THR	0	-0.032	-0.018	32.917	0.005	0.005	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.013	0.000	31.155	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.003	0.006	32.935	0.002	0.002	0.000	0.000	0.000	0.000
329	A	337	ALA	0	-0.002	-0.003	34.267	0.003	0.003	0.000	0.000	0.000	0.000
330	A	338	LEU	0	-0.016	0.005	36.319	0.003	0.003	0.000	0.000	0.000	0.000
331	A	339	VAL	0	-0.003	0.010	33.415	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	GLY	0	0.008	0.009	36.845	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.022	0.012	39.542	0.002	0.002	0.000	0.000	0.000	0.000
334	A	342	LEU	0	-0.021	-0.025	36.629	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	GLN	0	-0.034	-0.023	40.093	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	ASN	0	-0.008	-0.008	41.446	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.022	-0.001	42.813	0.002	0.002	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.000	0.003	43.900	0.002	0.002	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.002	-0.014	45.141	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.003	0.018	47.976	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	VAL	0	-0.076	-0.034	46.210	0.001	0.001	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.063	0.028	49.243	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	ALA	0	-0.020	-0.005	52.090	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.039	-0.033	52.746	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.051	0.015	52.179	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.042	-0.012	49.482	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.034	0.018	49.136	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.025	0.000	48.402	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.017	0.028	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	358	PRO	0	0.046	0.013	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLN	0	0.013	-0.007	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	THR	0	-0.003	0.006	45.215	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	-0.024	-0.003	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	362	GLN	0	0.032	0.023	39.881	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.070	0.021	40.852	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.056	-0.014	43.288	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	LEU	0	0.007	0.016	35.837	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.018	-0.004	39.029	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	0.033	0.005	40.145	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.001	-0.001	39.943	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	MET	0	-0.050	-0.017	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	THR	0	0.008	-0.013	38.680	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	LEU	0	-0.045	-0.010	41.291	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.022	-0.006	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.031	0.013	37.733	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	LEU	0	0.010	0.002	38.739	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.001	0.002	41.495	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	ILE	0	-0.021	-0.013	35.758	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.060	-0.022	37.622	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	LEU	0	-0.018	0.000	39.158	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	CYS	0	-0.070	-0.024	39.582	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	TRP	0	0.013	0.002	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.002	-0.011	37.282	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	PRO	0	-0.003	0.018	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.000	0.003	33.453	-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:9:LEU)