FMO DATABASE

FMODB ID: Q1JRY

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	OptHSide
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	-5871674.104938
FMO2-HF: Nuclear repulsion	5727779.028073
FMO2-HF: Total energy	-143895.076866
FMO2-MP2: Total energy	-144299.967783

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.
-1.641	-5.192	16.259	-5.386	-7.324	-0.012

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 : 0.033 / q_NPA : -0.010

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	0.060	0.020	3.833	-2.301	-0.733	0.004	-0.643	-0.929	0.002
4	A	12	MET	0	-0.003	0.033	1.805	0.070	-6.222	16.142	-4.515	-5.336	-0.014
5	A	13	LEU	0	0.013	0.012	4.078	0.143	0.581	0.000	-0.108	-0.331	0.000
6	A	14	VAL	0	0.039	0.016	6.401	0.213	0.213	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.012	0.012	7.464	0.035	0.035	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.035	-0.003	8.533	0.022	0.022	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.054	-0.032	9.627	0.043	0.043	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.013	0.042	11.860	0.034	0.034	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.005	0.025	13.265	0.008	0.008	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.017	-0.022	14.406	0.008	0.008	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.007	-0.009	14.390	0.026	0.026	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.034	-0.024	16.841	0.014	0.014	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.005	-0.005	19.229	0.005	0.005	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.006	-0.007	19.463	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.008	-0.009	21.808	0.005	0.005	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.060	0.034	23.315	0.004	0.004	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.001	-0.007	23.139	0.003	0.003	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.027	-0.010	25.611	0.000	0.000	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.038	0.002	27.694	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.057	0.038	28.600	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.063	-0.024	29.738	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.019	-0.014	32.015	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.894	-0.967	32.869	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.053	0.021	33.370	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.030	-0.037	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.699	0.849	36.694	0.008	0.008	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.921	-0.949	38.753	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.073	0.006	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.035	-0.031	40.772	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.017	-0.005	39.688	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ARG	1	1.009	0.987	40.354	0.010	0.010	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.739	-0.844	38.494	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.029	0.019	39.172	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.004	-0.006	36.732	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.050	0.028	33.775	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	46	GLN	0	0.000	0.001	33.654	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.038	-0.029	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.006	-0.001	29.470	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.014	0.032	29.465	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.008	-0.014	29.202	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.019	-0.021	28.653	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	52	TYR	0	-0.003	0.011	22.195	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.004	-0.028	24.608	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.019	0.022	26.116	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.030	-0.014	20.992	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	0.041	0.040	18.993	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.027	0.011	21.614	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.019	-0.010	23.437	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.008	-0.035	18.657	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.005	0.009	17.608	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.016	0.012	19.576	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.000	-0.001	21.417	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.014	-0.005	12.706	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.046	0.049	17.389	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.020	0.006	17.456	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.127	-0.055	17.144	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.096	-0.058	13.529	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.860	-0.916	13.686	-0.291	-0.291	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.852	0.904	14.833	0.223	0.223	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.031	-0.010	13.256	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.035	0.013	13.849	0.027	0.027	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.949	0.988	6.027	0.843	0.843	0.000	0.000	0.000	0.000
65	A	73	ARG	1	1.005	0.995	10.514	0.292	0.292	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.014	-0.010	12.378	0.035	0.035	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.079	0.036	16.183	0.014	0.014	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.003	0.007	13.610	0.014	0.014	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.021	0.011	10.364	0.014	0.014	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.001	-0.001	14.535	0.035	0.035	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.000	0.005	16.821	0.024	0.024	0.000	0.000	0.000	0.000
72	A	80	MET	0	0.010	0.008	18.020	0.016	0.016	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.019	-0.019	17.351	0.023	0.023	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.004	0.005	19.392	0.017	0.017	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.003	0.001	22.206	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	MET	0	0.026	0.036	20.834	0.015	0.015	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.072	-0.041	22.597	0.010	0.010	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.016	-0.002	25.661	0.006	0.006	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.011	-0.001	25.629	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.024	0.017	27.957	0.002	0.002	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.003	0.013	30.232	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.046	0.020	31.922	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.088	-0.038	29.368	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.039	0.039	32.727	0.003	0.003	0.000	0.000	0.000	0.000
85	A	93	THR	0	0.005	-0.008	35.617	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.003	-0.029	35.370	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	SER	0	0.070	0.030	33.935	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.027	0.015	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.001	-0.018	37.258	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.042	0.029	34.050	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.044	-0.005	30.830	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.026	0.023	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	101	ALA	0	-0.068	-0.036	30.875	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.032	-0.016	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.012	-0.011	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.031	0.018	25.514	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.039	0.010	23.583	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.059	0.004	22.177	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.004	0.013	20.656	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.004	0.011	19.522	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.019	0.009	19.215	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.013	0.011	15.002	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.048	0.024	14.658	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.051	-0.019	15.532	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	113	GLY	0	-0.008	-0.001	12.341	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.029	-0.002	11.104	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.055	-0.023	12.373	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	MET	0	-0.022	0.000	9.634	0.004	0.004	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.004	0.000	8.230	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.851	0.903	9.149	0.156	0.156	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.018	-0.005	10.516	0.042	0.042	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.116	0.062	4.398	-0.109	0.009	-0.001	-0.006	-0.111	0.000
113	A	121	PRO	0	-0.064	-0.034	5.720	0.066	0.066	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.886	0.935	7.815	0.177	0.177	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.840	-0.908	7.542	-0.352	-0.352	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.091	-0.052	6.314	0.054	0.054	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.065	-0.045	8.511	0.059	0.059	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.952	-0.960	11.750	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.935	0.985	7.863	0.070	0.070	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.056	-0.049	11.918	0.036	0.036	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.005	0.005	14.979	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.006	0.011	11.283	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.927	0.968	15.334	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.108	0.037	14.565	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.036	0.021	14.490	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.045	0.030	10.049	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.044	0.019	9.776	0.024	0.024	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.019	-0.003	11.299	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.001	0.010	14.630	0.002	0.002	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.025	-0.029	10.214	0.034	0.034	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.054	-0.019	11.709	0.006	0.006	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.074	0.015	14.565	0.015	0.015	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.003	-0.004	16.687	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.000	-0.002	12.588	0.007	0.007	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.034	0.002	17.145	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	144	SER	0	0.036	0.001	19.668	0.005	0.005	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.052	-0.026	20.678	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.001	0.001	18.120	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.011	0.016	20.295	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.035	0.023	23.670	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.080	-0.039	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.031	0.028	22.000	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.015	-0.012	25.921	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLY	0	-0.028	-0.014	29.053	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.013	-0.001	29.110	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.099	-0.061	29.980	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.014	0.017	31.919	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.795	-0.919	31.251	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.026	0.015	26.838	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	MET	0	0.015	0.000	27.512	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	TRP	0	0.011	-0.013	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	160	ASN	0	0.062	0.031	24.884	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	161	TRP	0	0.065	0.033	23.068	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.823	0.911	22.010	0.022	0.022	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.027	0.010	21.179	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	164	CYS	0	0.016	0.005	18.770	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.056	0.006	17.193	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.029	0.006	16.459	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.028	0.000	16.065	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.023	0.020	12.626	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.012	0.002	11.825	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.031	-0.043	11.586	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.009	0.029	10.971	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.093	-0.040	6.838	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.007	-0.019	7.522	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.016	-0.011	9.188	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.008	-0.004	5.268	0.091	0.091	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.066	-0.039	4.560	-0.178	-0.081	-0.001	-0.020	-0.076	0.000
169	A	177	PHE	0	-0.054	-0.024	5.639	-0.295	-0.295	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.032	0.021	5.710	0.050	0.050	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.033	-0.023	7.977	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.028	-0.013	8.241	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.951	0.981	7.583	0.468	0.468	0.000	0.000	0.000	0.000
174	A	182	TRP	0	-0.005	-0.010	2.782	-0.634	-0.114	0.115	-0.094	-0.541	0.000
175	A	183	MET	0	-0.015	0.004	9.182	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.001	0.009	11.962	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.873	-0.934	15.320	-0.199	-0.199	0.000	0.000	0.000	0.000
178	A	186	THR	0	0.018	0.008	18.054	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	ARG	1	1.066	1.045	20.667	0.128	0.128	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.107	-0.082	22.146	0.010	0.010	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.040	-0.019	24.696	0.010	0.010	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.819	-0.902	21.142	-0.150	-0.150	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.040	-0.009	24.079	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.076	0.054	24.702	0.008	0.008	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.875	0.904	27.676	0.086	0.086	0.000	0.000	0.000	0.000
186	A	194	THR	0	-0.006	0.002	31.172	0.001	0.001	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.965	0.966	33.466	0.044	0.044	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.070	0.016	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.089	-0.008	37.547	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.079	0.038	35.224	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.068	-0.024	34.345	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.104	0.049	37.267	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	LYS	1	1.035	1.019	41.029	0.028	0.028	0.000	0.000	0.000	0.000
194	A	202	THR	0	0.002	-0.002	35.054	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.026	0.008	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.040	-0.013	39.661	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.025	0.016	37.204	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.019	-0.019	32.780	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	SER	0	0.001	-0.011	34.720	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.076	0.064	37.286	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	PHE	0	0.000	-0.034	31.398	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.051	0.002	32.961	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	CYS	0	0.022	-0.021	34.150	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	TYR	0	0.039	0.012	30.621	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.027	-0.018	28.141	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.004	0.031	31.429	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	MET	0	0.028	0.000	33.407	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.058	-0.008	29.990	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.038	-0.009	28.006	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.056	0.031	31.341	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.016	-0.007	34.178	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.001	-0.003	29.959	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.003	0.023	32.226	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.002	-0.007	33.147	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.085	-0.043	34.842	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.013	-0.003	31.084	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	ALA	0	-0.015	-0.032	32.958	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	PHE	0	-0.009	-0.018	35.467	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.824	-0.935	31.575	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.026	-0.014	31.412	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	CYS	0	-0.111	-0.038	33.349	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.029	-0.040	36.685	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.039	0.006	36.732	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.121	-0.073	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.086	-0.062	35.986	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	MET	0	0.161	0.151	35.154	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	-0.003	-0.021	35.192	0.001	0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.042	0.019	33.957	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.013	0.003	33.178	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.072	0.050	32.035	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.064	0.038	29.843	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.040	-0.058	28.685	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	SER	0	0.052	0.059	30.334	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	SER	0	0.043	0.023	24.754	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.066	-0.003	25.716	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.031	-0.016	26.301	0.003	0.003	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.027	-0.006	25.289	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	SER	0	0.016	-0.016	22.247	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.032	-0.019	23.275	0.005	0.005	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.038	-0.035	25.125	0.004	0.004	0.000	0.000	0.000	0.000
241	A	249	PHE	0	-0.001	0.015	21.073	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.022	-0.003	18.345	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.032	0.015	21.995	0.002	0.002	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.032	-0.006	24.396	0.001	0.001	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.041	0.051	17.869	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	254	PRO	0	-0.027	-0.013	20.649	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	ALA	0	0.003	0.006	21.548	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.026	0.004	21.532	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.058	-0.018	17.124	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.024	0.001	21.612	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.046	0.015	24.843	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.012	-0.006	22.368	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	261	TRP	0	-0.020	-0.020	22.030	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.049	-0.040	26.690	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	ALA	0	0.022	0.011	26.695	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	GLY	0	-0.003	0.027	28.656	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	ARG	1	1.001	0.987	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.023	-0.020	32.752	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.127	0.074	32.623	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	268	LYS	1	0.808	0.944	26.968	0.031	0.031	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.835	0.933	31.197	0.030	0.030	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.023	-0.005	33.989	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.044	-0.019	31.433	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	THR	0	0.022	-0.013	30.962	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.054	0.006	33.574	0.001	0.001	0.000	0.000	0.000	0.000
266	A	274	MET	0	-0.006	0.017	35.633	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	TRP	0	0.064	0.015	31.666	0.002	0.002	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.053	0.019	34.563	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	SER	0	-0.006	-0.005	36.977	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	0.000	-0.016	38.324	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.024	0.019	34.636	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	CYS	0	-0.023	-0.019	38.538	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	CYS	0	-0.072	-0.033	41.516	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.034	-0.003	39.389	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.076	-0.008	41.429	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.038	-0.019	42.717	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.010	0.017	44.639	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.036	-0.030	44.014	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.024	-0.017	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	MET	0	-0.014	-0.022	41.035	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	TRP	0	0.038	0.024	35.171	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	ILE	0	0.012	0.000	37.429	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.014	0.005	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ASP	-1	-0.780	-0.875	37.371	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	293	TRP	0	0.022	0.020	34.199	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.053	-0.033	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.021	-0.004	33.224	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	0.062	0.029	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	MET	0	-0.061	-0.008	28.827	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	298	ASN	0	0.043	0.005	28.525	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.004	0.018	28.481	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	300	TRP	0	0.040	0.010	19.592	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.043	-0.023	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.061	-0.028	25.703	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.026	0.004	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	304	VAL	0	0.027	0.022	19.908	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	305	PRO	0	0.001	-0.017	22.259	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	306	ALA	0	-0.038	-0.009	23.919	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.030	0.013	21.392	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.070	-0.011	18.552	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.010	-0.017	21.283	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	310	PHE	0	0.025	0.005	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	311	PHE	0	-0.032	-0.006	15.009	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	312	GLY	0	-0.003	-0.003	20.035	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.025	-0.022	20.915	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.030	0.022	23.544	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.036	-0.031	19.066	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.014	0.013	17.968	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.015	0.021	21.890	0.003	0.003	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.049	0.000	25.027	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.040	-0.017	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.068	0.067	22.450	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	THR	0	0.013	0.001	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.024	-0.031	26.081	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.078	0.039	25.096	0.005	0.005	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.034	-0.031	23.166	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	MET	0	-0.067	-0.030	24.484	0.004	0.004	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.846	-0.929	28.111	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	327	PRO	0	0.008	-0.006	24.535	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	PHE	0	0.015	-0.006	20.179	0.001	0.001	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.017	-0.007	25.753	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	PHE	0	-0.014	0.005	28.993	0.004	0.004	0.000	0.000	0.000	0.000
323	A	331	LEU	0	-0.009	0.025	26.823	0.004	0.004	0.000	0.000	0.000	0.000
324	A	332	ALA	0	0.020	0.008	26.741	0.004	0.004	0.000	0.000	0.000	0.000
325	A	333	GLY	0	0.014	0.014	28.830	0.003	0.003	0.000	0.000	0.000	0.000
326	A	334	THR	0	-0.036	-0.024	32.177	0.004	0.004	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.023	-0.012	30.466	0.004	0.004	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.008	0.010	32.352	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	ALA	0	-0.013	-0.004	33.682	0.003	0.003	0.000	0.000	0.000	0.000
330	A	338	LEU	0	-0.014	-0.003	36.040	0.003	0.003	0.000	0.000	0.000	0.000
331	A	339	VAL	0	0.020	0.023	32.785	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	GLY	0	0.017	0.018	36.223	0.002	0.002	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.008	-0.001	38.974	0.002	0.002	0.000	0.000	0.000	0.000
334	A	342	LEU	0	0.006	-0.008	36.371	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	GLN	0	-0.039	-0.011	39.944	0.002	0.002	0.000	0.000	0.000	0.000
336	A	344	ASN	0	-0.010	-0.024	41.239	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.013	0.012	42.213	0.002	0.002	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.030	0.009	43.591	0.002	0.002	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.022	-0.017	44.962	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.020	0.023	47.330	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	VAL	0	-0.115	-0.029	45.863	0.001	0.001	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.027	-0.006	48.603	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	ALA	0	-0.048	0.011	51.510	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.056	-0.080	52.152	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.021	0.005	51.429	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	0.012	0.013	48.464	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.047	0.019	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.038	0.004	48.127	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.037	0.042	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	358	PRO	0	0.054	0.027	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLN	0	0.010	-0.006	43.375	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	THR	0	0.001	0.012	44.560	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	-0.038	-0.007	42.243	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	362	GLN	0	0.048	0.024	39.306	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.073	0.019	40.339	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.065	-0.014	42.573	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	LEU	0	0.009	0.018	35.311	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.003	-0.010	38.560	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	0.043	0.004	39.585	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.031	-0.001	39.587	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	MET	0	-0.047	-0.020	34.685	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	THR	0	0.035	0.006	38.197	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	LEU	0	-0.026	-0.008	40.748	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.030	0.003	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.014	-0.016	37.278	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	LEU	0	0.008	0.003	38.274	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.007	0.004	41.032	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	ILE	0	-0.042	-0.018	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.082	-0.033	37.232	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	LEU	0	-0.024	-0.001	38.722	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	CYS	0	-0.070	-0.018	39.326	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	TRP	0	0.028	0.000	34.376	0.000	0.000	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.014	-0.012	37.337	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	PRO	0	-0.004	0.009	35.079	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.012	0.018	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)