FMO DATABASE

FMODB ID: V5M91

Calculation Name: 5IWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CUU3

Base Structure: X-ray

Registration Date: 2023-09-20

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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6418804.672989
FMO2-HF: Nuclear repulsion	6262433.431579
FMO2-HF: Total energy	-156371.24141
FMO2-MP2: Total energy	-156816.170672

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.
-2.681	-0.551	0.054	-0.939	-1.245	0.005

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 : 0.013 / q_NPA : -0.004

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	VAL	0	0.050	0.028	3.861	-0.310	1.073	-0.009	-0.604	-0.770	0.003
4	A	4	ARG	1	0.881	0.936	3.134	-3.183	-2.436	0.063	-0.335	-0.475	0.002
5	A	5	PRO	0	0.003	0.015	8.490	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.787	-0.898	12.216	-0.155	-0.155	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.088	0.044	14.534	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.058	-0.042	16.724	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.063	-0.035	15.095	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.083	0.045	18.811	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.746	-0.845	21.276	-0.182	-0.182	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.932	0.972	18.867	0.348	0.348	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.014	0.007	18.186	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.021	0.021	20.043	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.857	-0.927	22.981	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.855	-0.915	18.000	-0.492	-0.492	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.025	0.023	20.998	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.022	-0.012	22.715	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.873	0.923	24.104	0.244	0.244	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.845	0.906	18.697	0.467	0.467	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.024	0.009	21.644	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.822	-0.892	15.864	-0.589	-0.589	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.093	0.026	18.988	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.839	0.911	12.182	0.676	0.676	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.006	-0.006	14.551	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.049	0.012	15.553	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.035	0.014	16.592	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.006	0.003	12.732	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.008	-0.013	14.654	0.070	0.070	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.061	-0.024	17.366	0.048	0.048	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.050	-0.021	14.739	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.072	-0.022	14.656	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.851	-0.916	17.201	0.126	0.126	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.056	-0.029	19.771	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.015	0.000	20.417	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.888	-0.951	22.797	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.910	-0.949	22.765	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.040	-0.014	19.715	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.856	0.916	22.685	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.004	0.003	21.723	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.849	0.937	23.674	0.178	0.178	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.021	-0.013	24.898	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.053	-0.064	27.493	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	LYN	0	0.111	0.068	30.130	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.006	-0.004	31.849	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.033	0.013	25.950	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.098	0.046	30.597	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.827	0.890	33.324	0.135	0.135	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.777	0.876	26.467	0.202	0.202	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.039	0.011	27.944	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.779	-0.862	30.695	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.818	-0.879	31.837	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.052	-0.033	25.502	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.021	0.011	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	0.028	0.017	31.654	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.778	0.903	25.682	0.204	0.204	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.753	-0.875	26.854	-0.183	-0.183	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.035	0.019	30.584	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.066	-0.045	33.914	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.720	0.852	26.606	0.179	0.179	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.910	32.297	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.855	-0.908	27.498	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.014	-0.015	29.216	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.054	0.018	24.278	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.046	-0.023	23.860	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.061	0.029	25.933	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.030	-0.003	27.920	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.095	-0.042	22.895	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	-0.011	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.022	0.008	26.397	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.054	0.037	25.075	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.075	-0.048	23.375	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.037	-0.017	25.083	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.061	0.032	28.231	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.881	0.946	20.222	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.043	-0.023	23.510	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.022	-0.011	25.885	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.971	0.976	29.258	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.004	0.012	25.113	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	0.005	26.303	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.015	-0.004	27.772	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.007	-0.004	29.086	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.028	-0.027	31.431	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.005	0.006	31.676	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.013	0.009	32.947	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.074	0.031	33.147	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.039	0.017	31.385	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.048	0.027	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.091	0.046	34.253	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.078	-0.040	35.027	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.001	-0.006	31.255	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.054	0.029	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.887	0.936	39.374	0.064	0.064	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.144	-0.088	36.072	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.051	0.041	40.061	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.052	-0.030	35.162	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.068	0.035	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.039	0.001	41.194	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.806	0.892	37.286	0.082	0.082	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.005	0.017	35.690	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.035	0.031	38.838	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.008	0.005	40.010	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.015	-0.038	33.670	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.053	0.032	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.806	-0.893	40.282	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.099	-0.059	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.018	-0.015	37.575	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.805	0.892	39.094	0.046	0.046	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.860	-0.915	40.814	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.039	-0.019	35.254	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.008	-0.005	39.131	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.000	0.022	41.053	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.041	-0.007	38.760	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.000	-0.019	38.614	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.013	0.021	39.716	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.077	-0.033	40.514	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.050	-0.038	38.653	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.815	0.880	32.095	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.801	-0.891	33.441	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.853	-0.929	32.652	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.001	0.013	30.545	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.007	-0.008	31.959	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.003	0.019	34.956	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.015	-0.009	30.928	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.019	0.018	31.842	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.029	-0.027	32.947	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.903	-0.942	34.369	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.796	-0.892	30.034	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.086	-0.042	32.723	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.028	-0.004	35.087	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.827	-0.905	33.385	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.072	-0.041	31.912	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.023	-0.027	34.494	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.036	0.022	37.697	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.039	-0.014	32.867	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.058	-0.039	36.120	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.020	-0.043	38.125	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.836	-0.927	38.740	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.110	-0.032	35.362	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.061	-0.060	38.941	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.847	-0.923	42.312	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.905	-0.936	43.949	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.020	-0.001	41.696	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.839	0.936	42.680	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.009	-0.009	44.826	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.020	-0.017	44.619	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.014	0.004	41.699	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.002	-0.002	44.843	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.944	-0.969	48.185	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.093	-0.051	45.664	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.017	-0.038	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.020	0.035	46.392	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.083	0.036	49.399	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.022	-0.005	45.926	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.000	-0.001	44.215	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.000	0.003	47.462	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.004	0.001	49.995	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.048	-0.022	43.659	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.001	-0.001	48.133	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.023	-0.007	49.876	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.794	-0.848	49.384	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.008	-0.015	49.991	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.791	0.857	48.436	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.038	-0.002	44.148	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.024	0.008	42.339	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.100	0.033	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	CYS	0	0.024	0.021	40.678	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.024	0.002	39.352	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.067	-0.032	42.056	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.026	-0.003	44.028	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.832	-0.899	38.474	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.004	-0.008	41.913	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.003	43.578	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.895	0.955	41.232	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.831	0.899	37.115	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.016	-0.008	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.022	-0.037	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	0.011	41.670	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.044	-0.022	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.002	0.010	46.593	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.903	-0.923	47.960	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.911	0.964	46.461	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.097	-0.032	48.715	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.068	0.035	56.612	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	GLN	0	0.012	-0.014	60.919	0.001	0.001	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.903	-0.951	54.064	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	196	MET	0	0.045	0.013	54.306	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.007	0.014	57.948	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.028	-0.020	59.758	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.019	-0.001	53.841	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	MET	0	-0.002	-0.016	57.422	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	SER	0	0.039	0.028	58.750	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	ASN	0	-0.013	-0.011	57.717	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.037	-0.017	52.724	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	GLY	0	0.037	0.017	57.273	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.918	-0.973	60.423	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.856	0.949	51.001	0.015	0.015	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.009	-0.003	57.129	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.037	-0.011	58.135	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.955	-0.981	57.556	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	210	VAL	0	-0.024	-0.005	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.034	-0.035	53.270	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.758	-0.877	49.419	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	TYR	0	0.069	0.025	52.400	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.937	-0.961	45.865	0.006	0.006	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.010	-0.014	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	GLN	0	-0.056	-0.028	51.045	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.047	0.020	52.606	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.059	0.036	50.702	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.001	0.004	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.018	0.008	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.803	-0.884	50.990	0.003	0.003	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.006	-0.008	52.194	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.051	-0.035	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	CYS	0	-0.067	-0.023	57.488	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.832	0.903	51.285	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	226	MET	0	-0.049	-0.016	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	THR	0	-0.071	-0.043	57.328	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.011	0.000	61.089	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.756	-0.871	63.536	0.003	0.003	0.000	0.000	0.000	0.000
221	A	230	LYS	1	0.916	0.947	65.488	0.003	0.003	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.809	0.880	65.290	0.008	0.008	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.880	0.921	61.540	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	GLN	0	-0.071	-0.042	66.376	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.893	-0.921	69.617	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	235	LEU	0	0.016	-0.001	63.854	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	ALA	0	0.002	0.020	66.511	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.057	-0.060	67.527	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.992	-0.980	67.466	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	239	TRP	0	-0.010	-0.016	61.264	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	PHE	0	-0.031	-0.012	61.973	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	SER	0	0.025	0.008	67.066	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.053	-0.009	69.184	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.825	-0.916	70.525	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	244	PHE	0	-0.048	-0.037	69.097	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.024	0.005	65.552	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ALA	0	0.043	0.030	67.672	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.024	-0.019	69.192	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	0.017	0.012	67.309	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	PHE	0	0.014	0.002	60.946	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.823	0.905	65.603	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.880	-0.920	68.020	0.003	0.003	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.061	-0.010	61.198	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.837	0.900	64.497	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.813	-0.906	60.387	0.002	0.002	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.101	-0.048	59.992	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.859	-0.916	61.076	0.013	0.013	0.000	0.000	0.000	0.000
248	A	257	PHE	0	0.051	0.043	55.093	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.877	-0.949	53.362	0.011	0.011	0.000	0.000	0.000	0.000
250	A	259	THR	0	0.021	0.006	57.201	0.000	0.000	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.786	-0.877	60.188	0.007	0.007	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.054	-0.011	56.550	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.846	0.905	55.628	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	263	ILE	0	0.011	0.009	59.823	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	PHE	0	0.010	0.002	60.948	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	265	LEU	0	0.020	0.006	56.984	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ASN	0	0.025	0.011	60.980	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.027	-0.006	62.986	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.010	0.001	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	ASN	0	-0.030	-0.040	59.016	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.035	-0.015	63.077	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.040	-0.021	66.221	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.029	-0.009	62.900	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.034	0.028	66.622	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.958	-0.988	65.360	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.880	0.935	63.596	0.007	0.007	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.887	0.971	61.484	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.945	0.971	55.410	0.007	0.007	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.044	0.032	55.401	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	TYR	0	-0.032	-0.014	57.722	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.004	-0.008	58.038	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	PHE	0	-0.055	-0.026	59.172	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	282	PRO	0	0.046	0.040	59.774	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	CYS	0	-0.096	-0.047	57.745	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.007	-0.004	60.066	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.049	0.014	57.639	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.045	0.020	52.875	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	PHE	0	-0.021	-0.009	51.852	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LEU	0	0.001	0.029	43.729	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.008	-0.014	47.406	0.004	0.004	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.925	0.962	47.309	-0.060	-0.060	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.063	-0.044	44.560	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.873	-0.928	50.206	0.032	0.032	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.057	-0.036	48.049	0.003	0.003	0.000	0.000	0.000	0.000
285	A	294	GLN	0	-0.036	-0.028	50.564	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	ILE	0	0.061	0.028	53.042	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	PRO	0	-0.037	-0.018	53.454	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	SER	0	-0.015	-0.006	55.654	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.782	-0.871	58.530	0.019	0.019	0.000	0.000	0.000	0.000
290	A	299	GLU	-1	-1.096	-1.105	59.980	0.021	0.021	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.794	0.843	61.769	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.013	0.099	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.897	-0.969	61.818	0.013	0.013	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.925	-0.967	62.397	0.016	0.016	0.000	0.000	0.000	0.000
295	A	304	PHE	0	-0.028	-0.004	53.883	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	TRP	0	-0.025	-0.031	57.547	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	306	ILE	0	-0.018	-0.015	53.839	0.001	0.001	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.789	-0.841	53.711	0.008	0.008	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.018	-0.016	53.391	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.009	-0.001	50.528	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.018	-0.025	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLY	0	-0.069	-0.025	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.019	-0.040	47.710	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	313	HIS	1	0.782	0.895	47.725	0.005	0.005	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.015	0.008	46.169	0.002	0.002	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.040	-0.001	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.028	0.008	48.882	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.034	0.018	49.218	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	TYR	0	0.058	0.034	49.808	0.001	0.001	0.000	0.000	0.000	0.000
310	A	319	ILE	0	-0.020	0.001	46.926	0.000	0.000	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.922	-0.976	44.392	0.042	0.042	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.043	0.027	46.169	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	VAL	0	-0.025	-0.009	45.205	0.002	0.002	0.000	0.000	0.000	0.000
314	A	332	THR	0	0.050	0.005	44.503	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	333	VAL	0	-0.069	-0.031	44.230	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	PRO	0	0.028	0.011	41.734	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	335	GLU	-1	-0.763	-0.876	44.630	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-0.882	-0.939	39.955	0.003	0.003	0.000	0.000	0.000	0.000
319	A	337	LYS	1	0.969	0.986	38.246	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	338	VAL	0	-0.002	0.016	42.122	0.005	0.005	0.000	0.000	0.000	0.000
321	A	339	GLN	0	-0.057	-0.041	42.771	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	MET	0	-0.019	-0.010	45.219	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	341	TYR	0	-0.025	-0.032	49.032	0.002	0.002	0.000	0.000	0.000	0.000
324	A	342	ASN	0	-0.002	0.007	51.974	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	343	ILE	0	0.002	0.001	55.489	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.841	-0.897	57.953	0.022	0.022	0.000	0.000	0.000	0.000
327	A	345	VAL	0	0.010	0.002	61.273	0.000	0.000	0.000	0.000	0.000	0.000
328	A	346	ARG	1	0.810	0.898	58.177	-0.024	-0.024	0.000	0.000	0.000	0.000
329	A	347	GLU	-1	-0.886	-0.936	63.658	0.024	0.024	0.000	0.000	0.000	0.000
330	A	348	SER	0	-0.008	-0.019	67.655	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	LYS	1	0.838	0.923	63.082	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	350	LYS	1	0.827	0.898	61.957	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	351	LEU	0	-0.047	-0.012	55.731	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	LEU	0	-0.005	0.002	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	THR	0	0.040	0.012	51.555	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	LEU	0	0.008	0.002	48.638	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	THR	0	-0.003	0.000	45.424	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LEU	0	0.031	0.004	42.612	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.814	0.888	39.596	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.068	-0.036	36.721	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	359	ILE	0	-0.019	-0.011	37.362	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	360	VAL	0	0.012	0.017	37.999	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LYS	1	0.840	0.887	36.110	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	362	ILE	0	0.066	0.041	40.395	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	363	SER	0	0.026	0.021	43.382	0.002	0.002	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.879	0.920	37.412	-0.082	-0.082	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.891	0.977	41.618	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	366	GLU	-1	-0.813	-0.904	37.253	0.080	0.080	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.009	-0.001	42.013	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	LYS	1	0.866	0.939	40.879	-0.035	-0.035	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.920	-0.949	43.525	0.035	0.035	0.000	0.000	0.000	0.000
352	A	370	LEU	0	0.005	0.006	46.355	0.003	0.003	0.000	0.000	0.000	0.000
353	A	371	LEU	0	-0.023	-0.001	49.325	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	372	PHE	0	0.042	0.016	50.440	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	TYR	0	0.013	0.014	55.691	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.031	0.005	56.867	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	ASP	-1	-0.734	-0.846	61.949	0.014	0.014	0.000	0.000	0.000	0.000
358	A	376	GLU	-1	-0.830	-0.910	65.372	0.014	0.014	0.000	0.000	0.000	0.000
359	A	377	SER	0	-0.092	-0.058	67.078	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	378	LEU	0	0.021	0.021	63.219	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-0.874	-0.936	64.465	0.005	0.005	0.000	0.000	0.000	0.000
362	A	380	ILE	0	0.020	0.006	58.620	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	THR	0	0.013	0.015	59.489	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	ASN	0	-0.043	-0.044	59.689	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	383	VAL	0	0.006	0.006	57.716	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	384	THR	0	0.028	0.005	54.307	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	LYS	1	0.791	0.896	54.746	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.892	0.953	55.583	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	387	VAL	0	-0.025	-0.001	51.691	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	PHE	0	0.002	0.000	48.449	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	GLY	0	0.046	0.019	51.314	0.001	0.001	0.000	0.000	0.000	0.000
372	A	390	GLY	0	-0.044	-0.030	51.160	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	LEU	0	-0.013	0.001	47.344	0.001	0.001	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.798	-0.858	51.310	0.009	0.009	0.000	0.000	0.000	0.000
375	A	393	HIS	0	-0.023	-0.020	52.908	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	394	HIS	0	-0.042	-0.021	54.923	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:1:MET)