FMO DATABASE

FMODB ID: R5VZ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5879365.793716
FMO2-HF: Nuclear repulsion	5735474.237376
FMO2-HF: Total energy	-143891.55634
FMO2-MP2: Total energy	-144297.095574

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.
-2.218	-8.8	19.88	-6.418	-6.878	-0.008

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 : 0.041 / q_NPA : -0.016

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	0.055	0.012	3.684	-2.491	-0.862	0.017	-0.661	-0.985	0.002
4	A	12	MET	0	-0.001	0.049	2.065	-0.226	-9.387	19.843	-5.581	-5.100	-0.010
5	A	13	LEU	0	0.016	0.016	4.203	0.141	0.535	0.000	-0.090	-0.303	0.000
6	A	14	VAL	0	0.039	0.017	6.426	0.182	0.182	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.000	0.021	7.430	0.021	0.021	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.031	-0.010	8.554	0.015	0.015	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.042	-0.020	9.631	0.040	0.040	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.020	0.032	11.888	0.028	0.028	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.005	0.033	13.164	0.007	0.007	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.017	-0.036	14.425	0.006	0.006	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.008	-0.004	14.540	0.028	0.028	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.015	-0.028	17.123	0.010	0.010	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.018	0.001	19.252	0.004	0.004	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.001	-0.007	19.378	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.031	-0.028	21.818	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.033	0.015	23.342	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.020	0.002	22.874	0.001	0.001	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.022	-0.001	25.693	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.050	-0.010	27.697	0.000	0.000	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.054	0.039	28.513	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.059	-0.021	29.585	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.029	-0.018	32.033	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.850	-0.951	33.051	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.040	0.012	33.610	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.027	-0.035	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.750	0.860	36.711	0.003	0.003	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.946	-0.954	38.723	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.068	0.022	36.920	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.033	-0.031	40.787	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.024	-0.007	39.644	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ARG	1	1.011	0.992	40.379	0.006	0.006	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.825	-0.933	37.868	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.092	0.070	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.003	-0.009	36.731	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.062	0.033	33.451	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.058	-0.036	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.047	-0.032	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.016	-0.002	29.369	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.055	0.040	29.490	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.013	-0.005	29.215	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.015	-0.022	28.643	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	52	TYR	0	0.002	0.019	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.004	-0.029	24.620	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.033	0.023	26.123	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.012	-0.025	21.008	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	0.033	0.021	18.700	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.035	0.014	21.618	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.017	-0.009	23.284	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.015	-0.049	18.670	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.023	-0.021	17.787	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.026	0.016	19.574	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	62	PHE	0	-0.003	-0.008	21.496	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.008	-0.002	12.670	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.048	0.049	17.557	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.030	0.014	17.838	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.130	-0.051	17.080	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.098	-0.066	13.843	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.847	-0.907	14.202	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.931	0.963	15.331	0.200	0.200	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.025	-0.005	13.840	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.041	0.016	14.357	0.025	0.025	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.973	0.998	7.003	0.754	0.754	0.000	0.000	0.000	0.000
65	A	73	ARG	1	1.029	0.988	10.665	0.292	0.292	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.029	-0.014	12.359	0.036	0.036	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.087	0.036	16.163	0.014	0.014	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.003	0.006	13.241	0.013	0.013	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.001	0.025	10.542	0.013	0.013	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.001	0.005	14.530	0.033	0.033	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.012	0.000	16.812	0.023	0.023	0.000	0.000	0.000	0.000
72	A	80	MET	0	0.004	0.013	17.519	0.018	0.018	0.000	0.000	0.000	0.000
73	A	81	SER	0	0.003	-0.010	17.324	0.022	0.022	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.020	0.002	19.394	0.017	0.017	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.003	0.005	22.205	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.007	0.018	21.088	0.010	0.010	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.068	-0.055	22.304	0.010	0.010	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.010	0.005	25.666	0.006	0.006	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.022	0.004	25.596	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.024	0.009	27.965	0.002	0.002	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.001	0.016	30.244	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.042	0.017	31.948	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.079	-0.038	29.366	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.046	0.047	32.737	0.003	0.003	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.004	-0.015	35.629	0.001	0.001	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.000	-0.034	35.210	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	SER	0	0.062	0.037	34.282	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.071	0.030	35.356	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.013	-0.019	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.045	0.025	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.054	-0.009	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.013	0.024	31.187	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	101	ALA	0	-0.069	-0.033	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.040	-0.019	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.001	-0.015	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.043	0.026	25.525	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.031	0.023	23.380	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.082	0.011	22.224	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.002	0.011	20.686	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.000	0.013	19.084	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.013	-0.002	19.236	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.002	0.029	14.750	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.036	0.011	14.683	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.057	-0.016	15.546	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.004	0.004	12.360	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.022	-0.005	11.117	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.060	-0.020	12.375	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	MET	0	-0.015	-0.006	9.757	0.007	0.007	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.008	-0.001	8.210	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.869	0.945	9.104	0.131	0.131	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.003	0.004	10.750	0.041	0.041	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.098	0.054	4.692	-0.089	0.011	-0.001	-0.003	-0.096	0.000
113	A	121	PRO	0	-0.052	-0.026	5.981	0.066	0.066	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.920	0.954	7.781	0.135	0.135	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.843	-0.905	7.756	-0.259	-0.259	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.086	-0.051	6.213	0.044	0.044	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.075	-0.051	8.482	0.047	0.047	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.948	-0.956	11.813	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.932	0.983	7.678	0.027	0.027	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.055	-0.050	11.837	0.032	0.032	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.010	0.008	14.817	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.009	0.004	11.225	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.944	0.967	15.301	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.077	0.017	14.529	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.037	0.025	14.466	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.057	0.035	10.235	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.032	0.011	9.895	0.028	0.028	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.020	-0.008	11.277	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.008	0.006	14.615	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	ASN	0	0.001	-0.013	10.311	0.053	0.053	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.077	-0.024	12.003	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.091	0.020	14.565	0.010	0.010	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.022	0.001	16.789	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.003	0.002	12.723	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.028	0.001	17.145	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	144	SER	0	0.026	-0.007	19.668	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.075	-0.023	20.605	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.003	-0.005	18.106	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.016	0.022	20.415	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.027	0.018	23.702	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.085	-0.043	25.243	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.011	0.033	22.355	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.002	-0.015	25.953	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	GLY	0	-0.030	-0.015	29.083	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.009	0.001	29.144	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.090	-0.056	30.032	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.026	0.024	31.951	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.805	-0.923	31.280	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.022	0.012	26.819	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	MET	0	0.028	-0.003	27.535	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	TRP	0	0.052	-0.019	27.033	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.007	0.028	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	TRP	0	0.064	0.023	23.092	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.795	0.942	22.030	0.022	0.022	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.035	0.012	21.214	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	164	CYS	0	0.021	0.013	18.669	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.044	-0.004	17.216	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.051	0.006	16.475	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.015	-0.002	16.079	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.028	0.023	12.503	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.019	0.000	11.845	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.033	-0.039	11.595	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.010	0.026	10.923	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.104	-0.039	6.922	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.010	-0.020	7.526	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.025	-0.010	9.180	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.008	0.000	5.663	0.070	0.070	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.085	-0.056	4.548	-0.216	-0.118	-0.001	-0.021	-0.076	0.000
169	A	177	PHE	0	-0.041	-0.016	5.625	-0.288	-0.288	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.027	0.014	6.145	0.067	0.067	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.037	-0.014	8.269	0.005	0.005	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.005	-0.034	8.773	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.957	0.983	7.989	0.438	0.438	0.000	0.000	0.000	0.000
174	A	182	TRP	0	0.006	-0.009	3.352	-0.456	-0.098	0.022	-0.062	-0.318	0.000
175	A	183	MET	0	-0.027	0.003	9.510	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.001	0.008	12.354	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.930	-0.988	15.752	-0.187	-0.187	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.020	-0.005	18.489	0.017	0.017	0.000	0.000	0.000	0.000
179	A	187	ARG	1	1.091	1.058	21.117	0.117	0.117	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.114	-0.103	22.676	0.010	0.010	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.046	-0.016	25.188	0.009	0.009	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.832	-0.895	21.053	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.069	-0.034	24.608	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.054	0.035	25.242	0.007	0.007	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.924	0.941	28.236	0.075	0.075	0.000	0.000	0.000	0.000
186	A	194	THR	0	0.005	0.006	31.739	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.984	0.987	34.011	0.037	0.037	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.059	-0.012	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.071	-0.002	37.811	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.062	0.031	35.624	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.093	-0.027	34.822	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.116	0.053	37.750	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	LYS	1	1.037	1.014	41.507	0.022	0.022	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.017	0.001	35.468	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.026	0.005	38.127	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.037	-0.012	39.931	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.022	0.017	37.492	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.103	0.014	33.946	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.020	-0.025	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.105	0.078	37.501	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	PHE	0	0.020	-0.016	31.689	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.077	0.001	32.916	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	CYS	0	0.028	-0.012	34.106	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	TYR	0	0.014	-0.010	30.338	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.036	-0.008	27.991	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.005	0.034	31.385	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	MET	0	0.037	0.001	33.397	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.069	-0.010	29.892	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.039	-0.009	28.031	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.057	0.027	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.018	-0.009	34.177	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.008	-0.006	30.034	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.016	0.034	32.208	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.009	-0.007	33.152	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.085	-0.045	34.801	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.001	0.003	31.157	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.015	-0.047	32.965	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	PHE	0	-0.013	-0.025	35.479	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.827	-0.935	31.443	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.004	-0.008	31.279	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	CYS	0	-0.130	-0.032	33.363	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.016	-0.007	36.702	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.057	0.017	36.750	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.126	-0.063	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.063	-0.059	35.230	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	MET	0	0.181	0.167	35.176	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	-0.015	-0.024	35.220	0.001	0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.042	0.020	33.990	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.018	0.004	33.210	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.073	0.054	32.706	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.049	0.039	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.049	-0.068	28.715	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	SER	0	0.070	0.071	30.334	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	SER	0	0.001	-0.003	25.092	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.016	0.021	25.732	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.042	-0.018	26.301	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.040	-0.012	25.165	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	SER	0	0.028	0.004	22.210	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.045	-0.021	23.275	0.006	0.006	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.032	-0.033	25.113	0.005	0.005	0.000	0.000	0.000	0.000
241	A	249	PHE	0	-0.018	0.011	21.293	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.001	0.003	18.513	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.030	0.014	21.982	0.003	0.003	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.045	-0.004	24.382	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.019	0.042	17.928	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	254	PRO	0	-0.022	-0.007	20.651	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	ALA	0	0.011	0.005	21.535	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.011	-0.002	21.629	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.067	-0.014	17.489	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.044	0.007	21.594	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.045	0.012	24.846	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.002	-0.006	22.373	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	TRP	0	-0.018	-0.015	21.860	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.073	-0.044	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	263	ALA	0	0.060	0.018	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	GLY	0	-0.081	-0.011	28.631	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	ARG	1	1.004	0.993	30.381	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.035	-0.028	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.115	0.075	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	268	LYS	1	0.879	0.975	26.568	0.016	0.016	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.861	0.939	31.165	0.020	0.020	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.004	0.002	33.954	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.048	-0.025	31.402	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	THR	0	0.022	-0.005	31.081	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.063	0.023	33.541	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	MET	0	0.016	0.026	35.448	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	TRP	0	0.055	0.015	31.723	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.049	0.004	34.135	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	SER	0	0.002	0.002	36.945	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.002	-0.035	38.142	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.027	0.011	34.595	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	CYS	0	-0.020	-0.018	38.510	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	CYS	0	-0.061	0.007	41.148	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.034	0.001	39.198	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.102	-0.015	41.632	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.040	-0.021	42.721	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLY	0	-0.003	0.012	44.617	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.020	-0.024	44.141	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.033	-0.023	45.167	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	MET	0	-0.016	-0.019	41.170	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	TRP	0	0.048	0.030	35.008	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	ILE	0	-0.003	-0.007	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.011	0.002	37.699	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	ASP	-1	-0.800	-0.908	37.088	0.003	0.003	0.000	0.000	0.000	0.000
285	A	293	TRP	0	0.025	0.020	34.246	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.055	-0.037	32.881	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.031	-0.009	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	0.065	0.034	28.847	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	MET	0	-0.055	-0.009	28.840	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	298	ASN	0	0.027	0.006	28.498	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.025	0.025	28.338	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	300	TRP	0	0.032	0.012	19.681	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.044	-0.027	25.017	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.059	-0.026	25.671	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.019	0.000	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	304	VAL	0	0.023	0.027	19.935	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	305	PRO	0	0.006	-0.007	22.223	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	306	ALA	0	-0.097	-0.042	23.886	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.049	0.021	21.329	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.066	-0.007	18.660	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.011	-0.026	21.244	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	310	PHE	0	0.028	0.010	23.964	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	311	PHE	0	-0.035	-0.009	15.052	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	312	GLY	0	-0.002	-0.003	20.280	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.027	-0.021	21.076	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.045	0.028	23.815	0.002	0.002	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.027	-0.029	19.248	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.022	0.014	18.631	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.031	0.021	22.284	0.002	0.002	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.041	-0.004	25.449	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.042	-0.027	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.065	0.068	22.983	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	THR	0	0.012	-0.001	24.529	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.042	-0.032	26.596	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.106	0.043	25.574	0.004	0.004	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.010	-0.032	23.850	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	MET	0	-0.054	-0.041	25.025	0.004	0.004	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.908	-0.950	27.987	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.001	-0.006	24.640	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	PHE	0	0.000	-0.009	20.451	0.001	0.001	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.036	-0.005	25.745	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	PHE	0	-0.021	0.003	28.988	0.004	0.004	0.000	0.000	0.000	0.000
323	A	331	LEU	0	-0.018	0.029	26.811	0.004	0.004	0.000	0.000	0.000	0.000
324	A	332	ALA	0	0.031	0.013	26.785	0.003	0.003	0.000	0.000	0.000	0.000
325	A	333	GLY	0	0.008	0.011	28.829	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	THR	0	-0.041	-0.034	32.176	0.003	0.003	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.010	-0.011	30.462	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.002	0.012	32.354	0.002	0.002	0.000	0.000	0.000	0.000
329	A	337	ALA	0	-0.014	-0.004	33.688	0.002	0.002	0.000	0.000	0.000	0.000
330	A	338	LEU	0	-0.009	-0.009	36.179	0.002	0.002	0.000	0.000	0.000	0.000
331	A	339	VAL	0	0.013	0.017	32.861	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	GLY	0	0.011	0.012	36.232	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.008	-0.006	38.984	0.002	0.002	0.000	0.000	0.000	0.000
334	A	342	LEU	0	0.021	-0.007	36.420	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	GLN	0	-0.030	-0.002	39.962	0.002	0.002	0.000	0.000	0.000	0.000
336	A	344	ASN	0	0.006	-0.022	41.254	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.045	0.006	41.911	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.037	0.011	43.606	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.029	-0.019	44.977	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.013	0.018	47.346	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	VAL	0	-0.103	-0.028	45.966	0.001	0.001	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.021	0.005	48.616	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	ALA	0	-0.032	0.022	51.493	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.051	-0.077	52.110	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.020	0.005	51.418	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.017	-0.007	48.664	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.063	0.025	49.078	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.044	0.004	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.032	0.043	48.303	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	358	PRO	0	0.047	0.019	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLN	0	0.009	-0.002	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	THR	0	-0.009	0.009	44.562	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	-0.013	0.003	42.246	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	362	GLN	0	0.059	0.024	39.325	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.056	0.010	40.338	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.054	-0.007	42.392	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	LEU	0	0.003	0.020	35.279	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.000	-0.011	38.522	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	0.049	0.005	39.549	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.030	-0.005	39.073	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	MET	0	-0.039	-0.016	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	THR	0	0.027	-0.015	38.158	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	LEU	0	-0.038	-0.011	40.712	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.055	-0.014	36.892	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.008	-0.021	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	LEU	0	0.019	0.004	38.238	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.002	-0.002	40.997	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	ILE	0	-0.058	-0.031	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.066	-0.016	37.347	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	LEU	0	-0.012	0.003	38.687	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	CYS	0	-0.078	-0.018	39.398	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	TRP	0	0.028	-0.001	34.234	0.000	0.000	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.017	-0.018	37.406	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	PRO	0	-0.011	0.011	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.018	0.017	33.555	-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)