FMO DATABASE

FMODB ID: K2RY3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5786034.938957
FMO2-HF: Nuclear repulsion	5641401.14265
FMO2-HF: Total energy	-144633.796307
FMO2-MP2: Total energy	-145062.773887

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.
-15.774	-4.245	6.605	-6.916	-11.217	-0.047

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 : -0.028 / q_NPA : -0.001

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	-0.007	0.001	3.805	-1.059	1.100	-0.016	-1.076	-1.067	0.005
4	A	4	PHE	0	0.016	0.020	6.583	0.319	0.319	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.024	0.018	10.147	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.015	-0.002	13.571	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.007	0.008	16.206	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.912	0.919	19.261	0.307	0.307	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.018	20.229	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	0.010	19.568	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.039	0.007	13.200	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.030	0.012	18.939	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.006	0.009	21.384	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.051	0.036	19.578	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.008	0.006	16.099	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.010	-0.022	20.171	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.020	-0.002	23.373	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.039	0.003	18.691	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.870	0.937	21.990	0.174	0.174	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.814	0.897	23.262	0.188	0.188	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.013	0.005	23.652	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.028	0.004	19.885	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.007	0.003	24.373	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.006	25.773	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.952	0.971	27.183	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.015	-0.013	25.072	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.011	0.022	27.366	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.051	0.032	23.420	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.014	-0.020	22.447	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.050	0.031	16.125	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.024	0.005	19.319	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.056	-0.032	20.440	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.109	-0.061	15.959	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.006	-0.008	14.852	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.854	0.920	12.492	0.426	0.426	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.024	-0.016	10.016	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.806	-0.899	8.963	-0.736	-0.736	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.041	-0.018	6.898	0.172	0.172	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.017	-0.001	8.069	-0.258	-0.258	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.033	-0.017	10.266	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.028	0.015	11.677	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.015	0.014	13.204	0.133	0.133	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.038	-0.016	11.232	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.030	0.020	12.667	0.145	0.145	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.029	-0.007	13.414	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.056	0.014	15.666	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.026	0.012	17.388	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.018	0.020	20.167	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.022	0.015	23.016	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.008	0.003	25.762	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.032	0.005	27.575	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.004	-0.008	26.978	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.019	-0.005	22.507	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.047	-0.009	21.919	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.865	-0.924	18.972	-0.333	-0.333	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.019	-0.017	18.974	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.021	0.002	16.403	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.020	-0.002	16.372	0.063	0.063	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.030	0.015	16.544	-0.122	-0.122	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.006	-0.001	14.052	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.058	-0.026	17.350	0.049	0.049	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.014	-0.039	20.244	0.075	0.075	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.894	-0.931	21.766	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.035	-0.009	23.258	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.047	0.035	22.187	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.010	-0.013	20.364	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.016	13.288	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.003	0.014	13.292	0.039	0.039	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.010	-0.001	8.931	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.066	-0.039	7.602	0.257	0.257	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.045	-0.037	2.613	0.658	1.850	0.241	-0.623	-0.810	0.001
72	A	72	PRO	0	0.018	0.009	4.203	-0.262	-0.070	-0.001	-0.032	-0.159	0.000
73	A	73	GLY	0	0.017	-0.007	3.155	-4.566	-3.584	0.105	-0.670	-0.418	-0.006
74	A	74	ALA	0	-0.005	-0.003	4.276	0.616	0.721	0.000	-0.014	-0.091	0.000
75	A	75	ILE	0	-0.024	0.003	6.230	0.287	0.287	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.003	0.029	8.535	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.031	0.014	10.222	0.145	0.145	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.818	-0.895	13.674	0.034	0.034	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.053	0.026	17.424	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.007	-0.025	18.829	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.000	0.005	16.728	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.057	0.027	12.583	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.041	0.015	17.042	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.004	19.574	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.006	0.013	16.501	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.001	0.014	14.327	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.051	-0.052	18.412	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.102	-0.048	20.930	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	0.005	16.244	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.002	0.006	20.575	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.884	-0.945	20.893	-0.300	-0.300	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	-0.009	21.397	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.013	0.011	18.230	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.007	-0.007	13.704	0.047	0.047	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.036	-0.013	10.569	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.012	0.004	7.761	0.217	0.217	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.931	0.956	4.711	1.356	1.440	-0.001	-0.006	-0.077	0.000
98	A	98	GLU	-1	-0.827	-0.906	2.232	-7.742	-3.964	3.607	-2.919	-4.466	-0.026
99	A	99	ILE	0	-0.041	-0.024	2.573	-4.576	-2.361	1.911	-1.612	-2.514	-0.017
100	A	100	GLU	-1	-0.862	-0.929	3.594	3.997	4.766	0.759	0.009	-1.536	-0.004
101	A	101	GLN	0	-0.050	-0.041	4.650	-1.653	-1.673	0.001	0.034	-0.015	0.000
102	A	102	HIS	0	0.014	0.013	5.781	-0.711	-0.638	-0.001	-0.007	-0.064	0.000
103	A	103	GLN	0	-0.015	-0.003	6.270	-1.133	-1.133	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.008	6.034	0.159	0.159	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.001	-0.003	7.516	0.160	0.160	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.014	-0.005	9.622	-0.308	-0.308	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.041	0.014	12.336	0.092	0.092	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.005	-0.008	14.439	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.054	0.043	17.993	0.058	0.058	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.896	0.928	19.017	0.181	0.181	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.041	-0.007	19.203	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.897	-0.955	13.090	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.022	-0.009	14.777	0.076	0.076	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.036	0.021	10.145	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.063	-0.021	11.355	0.039	0.039	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.864	0.925	10.110	-1.021	-1.021	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.013	-0.005	10.437	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.804	0.904	11.283	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.764	-0.874	8.451	0.654	0.654	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.052	0.004	9.195	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.952	-0.960	11.496	0.434	0.434	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.019	-0.016	13.072	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.079	-0.056	15.164	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.037	-0.006	16.862	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.970	0.970	16.897	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.017	0.015	19.679	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.024	0.003	21.677	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.926	-0.978	21.885	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.030	-0.020	25.097	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.002	0.007	27.586	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.027	-0.025	27.042	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.900	-0.941	29.485	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.115	-0.070	32.873	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.039	0.041	33.013	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.002	0.017	34.977	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.010	35.362	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.009	0.008	36.508	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	LYS	1	1.002	0.990	36.692	0.117	0.117	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.017	-0.022	34.036	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.864	0.918	36.602	0.168	0.168	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.000	0.010	39.639	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.012	35.350	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.836	0.898	34.172	0.172	0.172	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.010	39.012	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.020	0.016	41.652	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.031	0.001	36.552	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.052	-0.028	40.879	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.043	-0.037	42.670	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.021	0.000	43.682	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.010	-0.009	40.476	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.058	-0.034	42.377	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.032	0.022	44.611	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.012	0.008	43.112	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.008	-0.019	45.211	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.001	-0.010	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.033	-0.015	43.116	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.831	-0.933	39.538	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.080	-0.031	43.427	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.948	0.971	46.209	0.027	0.027	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.087	0.038	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.011	0.016	42.499	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.002	-0.004	43.964	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.004	0.023	39.880	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.054	-0.034	40.452	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.045	-0.022	40.629	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.042	-0.023	41.580	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.003	-0.001	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.035	-0.027	42.839	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.010	0.020	42.827	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.013	-0.008	45.583	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.021	-0.037	48.943	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.015	-0.006	46.164	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.888	0.921	47.011	0.057	0.057	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.845	-0.874	48.388	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.052	0.023	41.362	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.852	0.916	46.443	0.053	0.053	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.006	0.015	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.004	-0.016	45.558	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.012	0.017	44.794	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.018	-0.033	46.780	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.717	-0.870	48.178	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.122	-0.057	49.930	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.817	0.913	52.477	0.031	0.031	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.841	0.927	47.596	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.015	0.014	50.999	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.013	-0.008	48.399	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.037	0.003	48.992	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.801	0.888	46.523	0.082	0.082	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.022	-0.005	48.244	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.015	-0.018	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.006	0.014	48.858	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.036	-0.022	43.592	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.912	-0.953	46.467	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.071	-0.040	44.196	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.012	-0.005	45.307	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.022	-0.021	41.322	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.003	0.008	40.788	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.832	-0.917	42.568	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.013	-0.012	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.022	-0.009	41.823	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.008	0.017	37.932	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.012	39.806	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.011	0.014	34.085	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.032	0.020	34.648	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.056	0.031	36.595	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.836	0.909	32.484	0.088	0.088	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.049	0.005	32.428	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.072	0.044	32.911	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.924	0.954	35.251	0.077	0.077	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.806	-0.880	30.069	-0.134	-0.134	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.047	0.042	30.939	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.012	-0.024	31.917	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.069	-0.030	31.393	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.040	-0.014	26.375	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.006	0.012	27.926	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.001	-0.031	29.601	0.016	0.016	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.848	-0.933	31.764	-0.162	-0.162	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.913	-0.913	30.363	-0.244	-0.244	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.004	0.006	28.343	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.856	-0.909	32.474	-0.150	-0.150	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.033	-0.022	34.069	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.033	-0.006	30.977	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.807	-0.876	29.531	-0.203	-0.203	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.038	-0.031	31.484	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.029	0.023	29.433	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.005	-0.015	32.669	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.008	-0.011	31.658	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.018	-0.011	33.748	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.025	0.017	30.980	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.015	-0.011	26.271	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.018	0.021	31.805	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	-0.005	26.047	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.010	-0.010	29.140	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.881	0.905	25.121	0.239	0.239	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.032	0.018	26.899	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.923	-0.961	25.774	-0.303	-0.303	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.003	0.000	21.639	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.021	-0.002	21.710	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.035	0.034	22.481	0.032	0.032	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.034	-0.027	23.788	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.019	0.001	21.959	0.028	0.028	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.083	-0.057	27.423	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.976	0.995	30.322	0.047	0.047	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.015	-0.014	31.831	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.097	-0.043	35.451	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.907	-0.950	37.746	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.006	-0.007	40.333	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.053	-0.028	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.052	0.022	44.913	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.057	-0.030	47.482	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.810	-0.893	50.969	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.053	-0.004	50.427	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.773	-0.862	53.197	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.784	0.879	55.529	0.030	0.030	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.046	-0.027	54.564	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.047	-0.009	55.317	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.036	0.008	58.967	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.017	-0.021	62.429	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.907	-0.940	64.960	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.038	-0.048	65.603	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.910	-0.940	68.007	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.057	-0.034	69.168	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.876	-0.950	65.655	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.025	-0.015	65.868	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.008	0.020	62.865	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.059	0.029	61.766	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.067	0.032	59.653	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.020	-0.040	54.476	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.002	-0.004	54.273	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	SER	0	0.017	0.001	56.906	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.053	0.035	59.579	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.853	0.916	52.386	0.061	0.061	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.044	-0.043	54.396	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.019	0.023	58.213	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.019	-0.019	58.018	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.818	-0.896	53.505	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.849	0.915	57.147	0.041	0.041	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.001	0.004	60.202	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.034	0.007	53.077	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.039	-0.014	55.698	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.007	58.698	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.024	0.007	59.493	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.047	-0.022	54.538	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.039	0.000	57.986	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.027	-0.003	60.242	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.059	0.016	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.060	-0.039	58.372	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.034	0.041	59.889	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.114	-0.073	60.412	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.005	0.007	61.654	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.826	0.900	64.024	0.023	0.023	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.001	-0.005	64.638	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.863	-0.923	67.708	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.005	-0.005	67.608	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	0.029	0.015	71.972	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.015	-0.017	74.866	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.050	-0.017	74.795	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.030	-0.015	74.177	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.025	0.029	67.927	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.020	0.021	69.550	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.013	-0.002	65.367	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.022	0.004	67.423	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.016	-0.008	63.576	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.053	-0.036	66.820	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.007	-0.001	63.710	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.037	-0.031	66.887	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.949	-0.959	63.880	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.007	0.003	62.411	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.025	0.015	65.817	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.911	0.956	67.790	0.020	0.020	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.011	-0.009	64.253	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.043	-0.018	67.728	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.814	-0.901	64.730	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.848	-0.908	68.780	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.080	-0.055	64.662	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.894	-0.943	66.375	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.073	-0.044	66.182	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.030	-0.018	63.940	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	SER	0	0.015	-0.001	67.278	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.024	-0.014	68.439	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.035	-0.011	70.383	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.062	0.027	71.583	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.022	-0.005	73.761	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.851	-0.931	73.470	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.047	-0.032	68.650	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.011	0.007	71.000	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.058	-0.026	65.128	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.034	0.007	65.483	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.031	0.022	59.566	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.045	0.014	55.886	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.057	0.027	57.430	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	THR	0	0.017	0.016	51.643	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.010	-0.003	52.508	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.044	0.029	53.738	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.027	-0.009	52.043	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.874	-0.938	48.911	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.007	-0.017	50.141	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.001	-0.002	52.246	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.901	0.958	45.662	0.067	0.067	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.038	-0.013	47.963	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.055	-0.016	48.964	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.957	0.972	44.635	0.095	0.095	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.026	0.030	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.918	-0.955	54.437	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.006	0.010	57.151	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.008	0.020	57.410	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.893	0.936	59.089	0.051	0.051	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.039	-0.021	60.535	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	HIS	1	0.880	0.954	61.515	0.044	0.044	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.030	-0.007	63.668	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.060	0.036	65.486	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.010	0.003	68.143	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	PRO	0	0.068	0.023	67.684	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.072	-0.040	66.453	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.906	0.957	64.794	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.017	-0.006	59.654	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.013	0.028	60.079	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	THR	0	0.000	-0.027	58.434	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.035	-0.015	55.973	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.016	0.005	56.047	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.006	0.006	53.552	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.019	-0.009	56.100	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.893	-0.959	54.999	-0.068	-0.068	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.939	-0.959	56.810	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.887	-0.927	52.932	-0.078	-0.078	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.838	-0.884	48.141	-0.088	-0.088	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.006	0.019	51.974	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.072	-0.062	49.581	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.048	0.019	52.350	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.017	0.013	51.650	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.011	0.002	54.161	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.024	0.012	55.215	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.035	-0.022	57.352	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.033	0.000	59.541	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.015	-0.020	61.470	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.916	0.953	63.939	0.018	0.018	0.000	0.000	0.000	0.000
377	A	377	THR	0	0.033	0.047	67.399	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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