FMO DATABASE

FMODB ID: K9813

Calculation Name: 3U1V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U1V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4916175.05466
FMO2-HF: Nuclear repulsion	4785827.980176
FMO2-HF: Total energy	-130347.074485
FMO2-MP2: Total energy	-130724.666347

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:1:MET)

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

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.
-9.794	-4.896	6.359	-2.309	-8.946	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.022

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	3	THR	0	0.018	0.019	3.517	0.260	3.367	0.019	-1.627	-1.499	0.003
4	A	4	ILE	0	-0.048	-0.024	6.084	-0.504	-0.504	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.025	0.011	8.443	0.155	0.155	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.046	-0.033	11.861	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.012	14.335	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.025	-0.008	16.388	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.013	-0.002	20.013	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.012	0.031	23.542	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.008	-0.019	24.871	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.014	0.003	27.116	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	-0.009	27.395	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.009	0.000	21.109	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.015	0.008	25.038	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.081	0.030	24.422	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.058	0.020	24.003	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.896	0.940	20.724	0.123	0.123	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.050	0.014	19.003	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	0.015	19.452	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.024	0.012	19.870	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.069	-0.042	16.884	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.003	0.009	15.159	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.926	0.964	14.929	0.195	0.195	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.041	0.026	12.727	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.019	0.002	9.246	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.022	0.017	9.711	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.930	-0.962	9.798	-0.521	-0.521	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.024	-0.001	7.131	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.040	-0.034	5.125	-0.496	-0.442	-0.001	0.000	-0.052	0.000
31	A	31	HIS	1	0.787	0.887	4.228	0.450	0.647	0.000	-0.029	-0.169	0.000
32	A	32	GLU	-1	-0.937	-0.959	3.617	-2.030	-1.406	0.025	-0.106	-0.542	0.000
33	A	33	TYR	0	-0.073	-0.051	2.365	-2.773	-0.977	2.496	-1.165	-3.126	-0.012
34	A	34	ASN	0	0.026	0.012	2.874	-0.182	-0.689	3.772	0.095	-3.360	-0.006
35	A	35	CYS	0	-0.039	0.011	4.168	-0.947	-1.320	0.048	0.523	-0.198	0.001
36	A	36	TYR	0	0.025	0.004	7.200	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.009	-0.013	9.306	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.022	13.364	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.023	0.009	16.501	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.013	0.013	19.947	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.738	-0.881	22.339	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.011	-0.016	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.008	-0.003	24.719	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.002	0.003	26.938	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.021	-0.006	28.843	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.056	-0.013	30.308	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.016	-0.007	32.869	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.036	0.006	34.522	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.014	-0.018	31.687	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.856	-0.918	34.958	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.010	0.004	34.422	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.000	0.005	33.712	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.808	-0.903	33.226	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.014	28.587	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.963	0.971	28.975	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.045	0.025	28.659	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.011	0.001	27.627	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.017	-0.004	23.557	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.876	0.933	23.361	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.885	23.732	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.001	0.006	20.517	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.037	0.016	19.272	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.069	0.042	19.147	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.049	-0.019	20.590	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.002	-0.027	14.944	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.032	0.029	14.975	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.048	-0.001	17.101	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.046	-0.043	16.220	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.008	-0.002	15.007	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.059	-0.007	10.843	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.736	-0.862	9.361	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.020	0.018	9.466	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.074	-0.061	10.191	0.089	0.089	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.058	-0.030	5.358	-0.359	-0.359	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	0.017	5.318	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.039	-0.017	7.798	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.017	0.000	10.701	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.055	0.009	13.955	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.039	0.030	17.008	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.027	0.016	20.311	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.096	-0.070	21.195	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.888	-0.949	21.235	0.057	0.057	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.051	-0.024	18.302	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.011	0.006	21.736	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.037	0.014	20.530	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.017	-0.012	17.744	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.008	22.320	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.033	-0.013	24.383	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.025	0.001	21.712	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.023	0.012	23.635	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.027	0.025	25.416	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.007	0.012	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.013	0.003	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.023	-0.008	26.168	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.084	-0.033	29.430	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.098	-0.042	26.439	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.027	-0.011	28.358	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.031	-0.012	29.996	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.061	0.015	33.115	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.076	0.038	35.427	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.834	-0.884	30.486	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.007	0.007	29.667	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.887	-0.945	32.569	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.881	0.939	31.266	0.080	0.080	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.023	-0.007	28.592	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.054	-0.067	31.710	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.050	0.031	28.833	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.049	0.021	32.265	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.915	0.990	34.284	0.074	0.074	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.924	-0.957	33.384	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.053	-0.019	33.187	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.036	-0.035	37.413	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.041	0.015	39.378	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.033	-0.007	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.837	0.909	39.680	0.045	0.045	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.882	-0.937	44.875	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.042	-0.013	44.860	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.011	-0.010	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.006	0.003	36.409	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.051	0.013	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.027	0.025	33.169	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.002	-0.016	32.171	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.034	-0.001	32.478	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.019	-0.035	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.004	0.011	24.896	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.038	0.016	25.733	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.028	0.022	24.408	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.058	0.013	23.769	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.027	-0.017	19.053	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.005	-0.015	20.134	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.013	0.004	19.246	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.058	-0.029	18.292	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.017	0.005	14.608	0.021	0.021	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.006	14.191	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	-0.007	15.033	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.018	0.008	11.057	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.035	0.002	10.129	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.015	-0.017	9.121	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.752	-0.860	6.508	-1.890	-1.890	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.012	0.000	7.468	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.053	0.020	10.653	0.102	0.102	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.030	-0.020	12.844	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.008	0.013	15.485	0.028	0.028	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.037	-0.018	18.959	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.803	-0.881	21.184	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.053	0.016	24.946	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.022	0.019	22.623	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.837	0.910	22.153	0.196	0.196	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.056	0.037	24.055	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.041	0.023	22.792	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.014	0.022	16.660	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.739	-0.874	21.051	-0.198	-0.198	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.011	0.021	23.396	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.016	-0.023	18.504	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.853	0.910	17.510	0.300	0.300	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.891	-0.934	20.532	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.098	-0.057	22.865	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.028	0.018	18.349	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.843	-0.921	20.458	-0.203	-0.203	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.723	0.823	22.285	0.095	0.095	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.018	-0.048	21.858	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.105	0.046	18.155	0.032	0.032	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.857	0.942	22.641	0.088	0.088	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.845	0.921	25.653	0.055	0.055	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.021	0.014	25.282	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.032	0.031	23.727	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.994	-0.985	16.453	-0.224	-0.224	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.059	-0.036	17.366	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.028	-0.027	15.908	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.032	0.008	10.573	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.049	-0.024	13.812	0.050	0.050	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.012	0.013	13.110	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.839	-0.923	12.668	-0.361	-0.361	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.030	-0.022	13.472	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.908	0.965	9.283	0.644	0.644	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.016	0.000	14.032	0.050	0.050	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.049	-0.021	15.991	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.862	0.930	16.677	0.279	0.279	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.037	0.020	18.401	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.034	0.012	21.665	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.016	0.007	24.024	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.837	0.895	22.972	0.150	0.150	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.005	0.013	25.233	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.017	-0.005	28.000	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.015	0.003	31.612	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.014	-0.012	33.103	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.057	-0.043	35.902	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.754	-0.871	37.514	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.008	0.041	35.465	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	0.001	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.815	0.895	34.646	0.069	0.069	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.011	0.005	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.065	-0.007	28.914	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.048	-0.047	28.281	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.042	0.013	26.969	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.034	-0.009	30.531	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.865	-0.930	33.052	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.016	-0.009	35.470	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.018	0.023	38.552	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.064	0.024	36.346	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.861	0.912	36.283	0.050	0.050	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.003	0.030	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.054	0.015	30.620	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.015	0.010	29.457	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.044	-0.023	28.334	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.007	-0.008	21.835	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.006	0.008	26.187	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.775	-0.861	28.945	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.758	-0.848	31.733	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.075	0.016	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.972	0.992	35.787	0.039	0.039	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.046	-0.060	35.635	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.044	0.041	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.765	-0.871	34.973	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.810	0.913	38.159	0.049	0.049	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.798	0.879	33.666	0.072	0.072	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.022	0.027	32.656	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.840	0.889	36.814	0.055	0.055	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.044	-0.018	40.245	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.042	-0.003	37.332	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.012	0.011	39.276	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.035	-0.017	40.064	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.843	-0.919	41.960	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.002	-0.001	44.733	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.772	-0.833	45.002	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.029	0.008	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.104	-0.070	43.689	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.007	-0.011	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.920	0.959	38.388	0.059	0.059	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.020	-0.030	31.624	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.864	-0.941	36.373	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.923	0.968	31.453	0.111	0.111	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.912	-0.961	36.063	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	-0.001	39.238	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.790	0.876	39.795	0.065	0.065	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.059	0.063	36.694	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.011	-0.031	35.767	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.000	-0.002	36.243	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.038	0.011	34.066	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.046	-0.021	31.058	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.033	-0.018	31.365	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.033	0.027	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.014	-0.004	26.904	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.021	-0.017	27.411	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.014	-0.003	27.425	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.023	-0.005	27.538	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.041	-0.026	22.834	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.042	-0.025	22.962	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.019	-0.015	24.982	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.032	-0.007	24.064	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.060	-0.031	24.908	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.007	-0.017	27.991	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.032	-0.002	28.890	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.837	-0.891	30.889	-0.100	-0.100	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.905	-0.937	30.500	-0.086	-0.086	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.000	-0.011	30.609	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.856	-0.927	34.468	-0.075	-0.075	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.844	0.916	37.057	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.026	0.031	34.883	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.100	-0.091	35.652	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.790	-0.878	40.309	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.061	-0.024	42.995	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.817	0.918	41.684	0.055	0.055	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.080	0.030	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.012	-0.050	41.436	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.020	0.010	41.529	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.034	0.012	41.045	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.044	0.034	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.818	0.897	37.226	0.057	0.057	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.046	-0.032	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.793	-0.863	35.990	-0.063	-0.063	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.022	-0.008	31.343	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.004	-0.014	32.630	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.007	-0.001	33.494	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.022	0.022	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.023	-0.011	28.629	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.011	-0.008	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.808	-0.894	28.955	-0.076	-0.076	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.065	-0.031	23.678	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.050	-0.038	24.925	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.813	0.916	26.756	0.082	0.082	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.034	0.020	23.566	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.044	-0.022	21.382	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.026	-0.046	23.470	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.882	-0.939	26.538	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.867	0.927	19.526	0.153	0.153	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.002	-0.013	23.377	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.004	-0.015	24.274	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.041	0.025	24.770	0.008	0.008	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.020	-0.011	17.727	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.066	-0.031	23.788	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-1.000	-0.978	26.688	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.001	-0.003	24.400	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.898	-0.946	25.459	0.019	0.019	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.860	-0.923	19.907	0.028	0.028	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.061	-0.038	20.445	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.822	-0.902	20.935	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.806	0.877	17.539	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.007	-0.012	15.579	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.048	-0.030	16.635	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.896	-0.933	18.793	0.089	0.089	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.849	-0.909	15.407	0.133	0.133	0.000	0.000	0.000	0.000
303	A	303	GLY	0	-0.041	-0.019	14.227	0.050	0.050	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.041	0.004	15.146	0.053	0.053	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.956	-0.964	17.420	0.206	0.206	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.801	0.902	10.193	-0.225	-0.225	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.026	0.017	14.313	0.043	0.043	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.044	0.002	15.229	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.941	1.007	13.964	-0.424	-0.424	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.032	-0.019	11.407	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.010	0.007	14.516	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.005	-0.034	16.923	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.761	-0.824	16.844	0.118	0.118	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.044	-0.006	15.370	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.036	0.015	17.921	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.809	0.861	20.531	-0.124	-0.124	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.833	0.899	16.419	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	318	MET	0	0.010	0.015	20.662	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.877	-0.948	23.028	0.042	0.042	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.123	-0.049	24.697	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.027	0.016	24.247	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.056	-0.022	26.339	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.035	-0.005	28.815	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.020	0.000	28.617	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.009	0.008	30.326	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.957	0.963	31.149	-0.048	-0.048	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.978	0.990	25.319	-0.092	-0.092	0.000	0.000	0.000	0.000

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