FMO DATABASE

FMODB ID: 4LN2N

Calculation Name: 2AVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EVR1

Base Structure: X-ray

Registration Date: 2023-09-26

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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5786677.195764
FMO2-HF: Nuclear repulsion	5642042.372722
FMO2-HF: Total energy	-144634.823041
FMO2-MP2: Total energy	-145063.774612

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.
-15.897	-6.183	7.332	-6.134	-10.912	-0.053

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 : -0.016 / q_NPA : 0.009

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	GLN	0	-0.032	-0.006	3.881	-0.210	1.482	-0.007	-0.814	-0.871	0.004
4	A	4	PHE	0	0.017	0.010	6.612	0.346	0.346	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.022	0.010	10.180	0.166	0.166	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	0.000	13.519	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.004	-0.003	16.377	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.904	0.928	19.236	0.297	0.297	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.006	-0.013	20.222	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	0.008	19.557	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.057	0.018	13.098	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.024	0.014	18.974	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.029	0.018	21.568	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.041	0.044	19.173	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.016	0.008	15.643	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.039	-0.037	19.675	0.059	0.059	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.020	-0.015	23.016	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.026	-0.001	18.422	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.846	0.922	21.645	0.177	0.177	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.831	0.899	22.850	0.193	0.193	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.000	0.011	23.236	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.004	0.020	19.305	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.017	0.005	23.752	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.012	25.482	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.942	0.967	27.560	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.009	-0.001	24.418	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.026	0.013	26.946	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.046	0.031	23.215	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.003	-0.015	22.535	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.051	0.031	15.991	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.021	0.014	18.918	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.065	-0.052	19.913	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.088	-0.043	15.521	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.014	14.741	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.862	0.929	12.445	0.461	0.461	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.029	-0.012	9.790	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.822	-0.907	8.576	-0.794	-0.794	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.037	-0.012	6.776	0.190	0.190	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.014	-0.011	7.643	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.017	-0.020	10.099	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.032	0.023	11.979	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.027	0.019	13.174	0.137	0.137	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.032	0.000	10.959	-0.222	-0.222	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.017	0.018	12.510	0.167	0.167	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	-0.001	13.027	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.015	-0.010	15.311	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.024	0.005	16.966	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.003	0.013	19.756	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.026	0.009	22.710	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	0.009	25.712	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.013	0.007	27.438	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.019	-0.015	26.750	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.016	-0.004	22.393	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.049	0.000	21.561	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.897	18.290	-0.345	-0.345	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.010	0.000	18.690	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.007	-0.011	15.931	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.002	0.002	16.119	0.064	0.064	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.023	0.016	16.471	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.021	-0.021	14.172	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.033	-0.015	17.411	0.048	0.048	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.027	-0.047	20.347	0.077	0.077	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.894	-0.928	21.949	-0.547	-0.547	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.046	-0.017	23.285	0.047	0.047	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.046	0.036	22.561	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.021	0.005	20.662	0.041	0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.044	-0.022	13.209	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.016	0.018	13.980	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.011	0.004	8.907	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.079	-0.049	8.725	0.316	0.316	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.028	-0.023	2.661	0.976	1.860	0.096	-0.427	-0.554	0.000
72	A	72	PRO	0	0.027	0.013	4.873	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.013	0.003	2.699	-6.553	-5.035	0.356	-1.062	-0.813	-0.011
74	A	74	ALA	0	-0.013	-0.015	4.192	0.786	0.930	0.000	-0.024	-0.120	0.000
75	A	75	ILE	0	-0.026	0.012	6.180	0.404	0.404	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.021	0.012	8.089	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.038	0.008	10.260	0.142	0.142	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.804	-0.883	13.807	0.053	0.053	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.022	0.021	17.620	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.001	-0.026	18.924	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.010	0.006	16.411	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.071	0.027	12.819	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.029	0.015	17.200	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.016	-0.004	19.839	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.003	0.016	16.589	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.007	0.005	14.359	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.067	-0.057	18.451	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.092	-0.041	21.023	0.031	0.031	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	0.017	16.018	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.017	0.025	20.443	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.824	-0.900	21.239	-0.266	-0.266	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.007	-0.006	21.709	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.002	0.012	18.288	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.020	-0.002	13.691	0.061	0.061	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.009	10.311	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.012	0.003	7.993	0.234	0.234	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.938	0.963	4.949	1.391	1.391	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.840	-0.923	2.232	-7.470	-3.816	3.548	-2.875	-4.327	-0.026
99	A	99	ILE	0	-0.040	-0.026	2.570	-4.458	-2.435	2.607	-1.804	-2.825	-0.017
100	A	100	GLU	-1	-0.846	-0.922	3.638	4.187	3.959	0.732	0.835	-1.339	-0.003
101	A	101	GLN	0	-0.059	-0.037	4.625	-1.784	-1.836	0.001	0.044	0.007	0.000
102	A	102	HIS	0	0.006	0.011	5.817	-0.707	-0.628	-0.001	-0.007	-0.070	0.000
103	A	103	GLN	0	-0.035	-0.023	6.162	-1.213	-1.213	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.027	0.005	6.000	0.226	0.226	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.017	0.015	7.371	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.021	-0.002	9.480	-0.344	-0.344	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.015	-0.013	12.266	0.100	0.100	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.035	-0.032	14.362	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.008	17.877	0.060	0.060	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.809	0.884	19.921	0.243	0.243	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.036	-0.004	19.324	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.842	-0.918	12.971	-0.292	-0.292	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.023	-0.009	14.605	0.075	0.075	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.028	0.014	10.055	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.054	-0.021	11.225	0.041	0.041	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.837	0.913	10.135	-1.096	-1.096	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.033	0.013	10.413	-0.196	-0.196	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.807	0.909	10.950	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.750	-0.868	8.157	0.666	0.666	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.024	-0.007	9.085	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.884	-0.936	11.338	0.480	0.480	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.070	-0.041	12.553	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.049	-0.036	14.808	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.050	-0.016	16.599	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.978	0.974	16.770	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.008	0.014	19.341	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.052	-0.016	21.451	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.918	-0.962	21.771	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.011	-0.016	24.926	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.011	0.008	27.324	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.043	-0.016	26.278	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.894	-0.942	28.833	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.106	-0.073	32.267	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.027	0.034	32.592	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.012	0.008	34.585	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.027	-0.018	34.687	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.000	-0.001	36.324	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.998	0.993	36.694	0.118	0.118	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.018	-0.012	33.754	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.823	0.888	36.528	0.172	0.172	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.004	0.008	39.465	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.026	0.015	35.575	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.833	0.895	33.847	0.176	0.176	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.014	0.006	39.049	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.006	0.007	41.590	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.038	0.005	36.494	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.044	-0.023	40.808	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.033	-0.032	42.668	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.023	-0.013	43.454	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.004	-0.012	40.047	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.054	-0.030	42.101	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.023	0.017	44.216	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.002	0.013	43.146	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.037	0.007	45.170	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.006	-0.012	41.116	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.034	-0.008	43.068	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.818	-0.909	38.973	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.046	-0.020	42.936	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.933	0.959	45.674	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.077	0.041	40.383	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.018	0.004	41.765	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.004	-0.006	43.297	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.058	-0.022	39.524	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.005	-0.014	40.378	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.025	-0.004	40.623	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.024	-0.007	41.416	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.020	-0.017	39.695	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.015	-0.014	42.780	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.019	0.012	42.714	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.017	0.007	45.445	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.035	-0.039	48.724	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.009	-0.004	45.732	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.868	0.918	46.924	0.059	0.059	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.794	-0.858	48.384	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.056	0.016	41.494	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.831	0.896	46.229	0.055	0.055	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.005	0.015	43.703	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.009	-0.005	45.346	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.014	-0.003	44.801	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.017	-0.015	46.787	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.754	-0.866	47.832	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.124	-0.065	49.457	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.813	0.908	52.467	0.030	0.030	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.831	0.914	46.947	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.012	0.011	50.856	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.033	-0.025	48.302	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.039	0.008	48.961	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.782	0.880	46.414	0.084	0.084	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.015	-0.002	48.027	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.010	-0.020	45.007	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.009	0.006	48.821	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.032	-0.019	43.510	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.926	-0.961	45.950	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.065	-0.036	44.089	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.018	-0.002	45.437	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.014	-0.016	41.200	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.003	0.006	41.017	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.842	-0.924	42.621	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.026	-0.015	40.603	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.004	-0.003	42.236	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.001	0.010	37.913	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	39.778	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.025	0.019	34.168	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.009	0.004	34.431	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.025	0.014	36.466	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.839	0.903	31.682	0.090	0.090	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.051	0.018	32.212	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.086	0.051	32.720	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.948	0.970	35.188	0.078	0.078	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.815	-0.874	29.736	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.053	0.031	30.639	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.015	-0.030	31.674	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.085	-0.034	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.045	-0.010	26.134	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.006	0.006	27.897	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.013	-0.026	29.175	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.835	-0.920	31.477	-0.169	-0.169	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.862	-0.904	30.532	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.007	0.015	28.088	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.855	-0.908	32.293	-0.151	-0.151	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.054	-0.028	33.732	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.014	0.003	30.834	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.784	-0.861	29.081	-0.214	-0.214	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.029	-0.021	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.017	0.021	29.121	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.010	-0.015	32.602	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.012	-0.016	31.539	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.012	-0.014	33.624	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.016	0.020	31.309	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.018	-0.013	25.880	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.004	0.027	31.763	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	-0.012	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.003	0.004	29.344	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.864	0.888	24.534	0.254	0.254	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.042	0.014	26.882	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.913	-0.964	25.467	-0.315	-0.315	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.012	0.016	21.933	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.024	-0.008	21.708	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.043	0.031	22.498	0.032	0.032	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.028	-0.020	23.771	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.029	-0.010	21.543	0.025	0.025	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.077	-0.059	27.265	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.905	0.956	30.152	0.043	0.043	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.033	-0.017	31.793	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.071	-0.037	35.486	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.862	-0.926	36.514	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.016	-0.002	39.857	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.045	-0.022	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.049	0.023	44.481	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.071	-0.035	47.363	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.796	-0.887	50.848	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.035	-0.012	50.061	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.788	-0.864	52.469	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.813	0.883	55.082	0.030	0.030	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.043	-0.018	54.290	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.044	-0.009	55.110	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.023	0.031	58.826	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.016	-0.013	62.194	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.921	-0.955	64.680	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.026	-0.043	65.044	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.893	-0.926	67.934	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.052	-0.020	68.839	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.859	-0.939	65.028	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.027	-0.016	65.798	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.010	0.013	63.010	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.057	0.023	61.511	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.072	0.021	59.068	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.031	-0.039	54.332	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.001	0.004	53.912	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	SER	0	0.010	-0.006	56.907	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.053	0.035	59.546	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.828	0.888	52.150	0.060	0.060	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.030	-0.021	54.137	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.029	0.031	57.895	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.034	-0.016	57.589	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.817	-0.902	53.353	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.851	0.912	56.955	0.041	0.041	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.011	0.013	60.238	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.032	0.000	52.709	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.044	-0.021	55.509	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.019	58.444	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.019	0.011	59.146	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.047	-0.029	54.291	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.009	0.011	57.706	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.040	-0.013	60.076	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.026	-0.003	57.058	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.046	-0.033	57.804	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.028	0.038	59.293	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.102	-0.065	59.610	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.006	0.009	61.342	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.835	0.916	63.634	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.015	0.004	64.161	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.858	-0.914	67.227	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.034	0.011	67.118	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	0.011	-0.006	71.505	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.030	-0.034	74.534	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.057	-0.020	74.915	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.055	-0.024	73.942	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.034	0.031	67.898	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.008	0.006	69.153	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.007	0.009	65.007	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.012	-0.016	67.103	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.019	-0.013	63.213	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.016	-0.016	66.501	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.035	0.015	63.158	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.046	-0.037	66.233	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.948	-0.953	63.687	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.008	0.001	62.662	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.004	0.006	65.938	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.852	0.911	67.496	0.019	0.019	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.002	0.003	63.770	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.042	-0.031	67.249	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.808	-0.890	64.472	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.841	-0.909	68.405	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.093	-0.051	64.411	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.879	-0.948	65.842	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.079	-0.042	65.841	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.016	-0.001	63.798	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	SER	0	0.007	-0.005	67.130	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.034	-0.031	68.293	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.037	-0.010	69.969	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.060	0.025	71.328	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.050	-0.033	73.458	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.793	-0.888	73.365	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.033	-0.010	68.424	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.027	-0.026	70.633	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.039	-0.006	64.751	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.035	0.007	65.254	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.016	0.009	59.295	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.044	0.017	55.449	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.025	0.021	57.413	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	THR	0	0.029	0.013	51.432	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.021	0.007	51.787	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.038	0.024	53.374	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.030	-0.002	51.627	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.883	-0.931	48.078	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	337	SER	0	0.009	-0.017	50.048	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.006	0.004	52.077	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.918	0.962	45.453	0.066	0.066	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.036	-0.007	47.703	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.083	-0.034	48.688	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.945	0.956	44.588	0.098	0.098	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.026	0.032	50.653	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.892	-0.929	54.279	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.028	0.022	56.790	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.011	0.006	57.401	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.828	0.912	59.046	0.053	0.053	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.024	-0.015	60.032	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	HIS	1	0.860	0.934	60.998	0.045	0.045	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.002	-0.011	63.293	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.021	0.020	65.255	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.046	0.007	67.577	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	PRO	0	0.047	0.013	67.450	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.077	-0.037	66.328	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.923	0.958	64.707	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.006	-0.005	59.509	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.014	0.021	60.038	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.005	-0.042	58.385	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.038	-0.019	55.423	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.017	0.010	55.988	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.033	0.020	53.489	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.017	-0.011	55.967	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.869	-0.953	55.472	-0.067	-0.067	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.888	-0.924	56.564	-0.054	-0.054	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.912	-0.944	52.888	-0.080	-0.080	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.813	-0.862	48.001	-0.090	-0.090	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.023	0.025	52.307	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.068	-0.056	49.581	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.028	0.009	51.953	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.020	0.003	51.332	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.023	0.011	53.965	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.004	0.002	55.003	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.023	-0.014	57.179	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.035	0.007	59.425	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.001	-0.014	61.225	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.924	0.968	63.730	0.017	0.017	0.000	0.000	0.000	0.000
377	A	377	THR	0	0.025	0.026	67.164	0.001	0.001	0.000	0.000	0.000	0.000

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