FMO DATABASE

FMODB ID: 6GY1Z

Calculation Name: 2YXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL69

Base Structure: X-ray

Registration Date: 2023-09-27

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4072641.15549
FMO2-HF: Nuclear repulsion	3962015.392084
FMO2-HF: Total energy	-110625.763405
FMO2-MP2: Total energy	-110956.565824

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.
-5.779	-1.871	6.001	-1.654	-8.253	-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 : -0.001 / q_NPA : 0.000

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	LEU	0	0.088	0.027	2.641	-4.159	-1.483	0.735	-1.474	-1.936	-0.006
4	A	4	LYS	1	0.891	0.940	4.929	1.051	1.252	-0.001	-0.010	-0.190	0.000
5	A	5	ASP	-1	-0.885	-0.944	2.378	-2.462	-1.563	0.789	-0.377	-1.310	-0.002
6	A	6	LEU	0	-0.051	-0.011	2.527	-1.630	0.613	4.422	-2.360	-4.306	-0.004
7	A	7	GLY	0	0.059	0.036	3.532	1.784	-0.327	0.056	2.567	-0.511	-0.002
8	A	8	GLU	-1	-0.880	-0.956	7.170	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.856	0.913	9.944	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.031	0.014	6.417	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.042	-0.019	7.283	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.053	0.016	8.637	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.014	0.014	11.119	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.903	0.955	6.989	0.412	0.412	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.043	-0.044	10.879	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.018	0.027	13.159	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.016	0.006	14.782	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.071	-0.028	12.655	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.007	0.000	17.348	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.034	-0.030	20.572	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.017	-0.011	22.334	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.019	-0.011	25.992	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.928	-0.957	26.927	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.026	-0.007	27.293	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.075	-0.030	29.255	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.006	0.004	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	0.027	23.792	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.025	-0.003	19.768	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.009	-0.011	19.008	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.767	-0.863	19.635	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.736	-0.853	22.295	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.007	0.004	24.361	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.052	0.041	24.881	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.014	-0.015	25.644	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.002	28.474	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.022	0.012	31.040	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.015	-0.017	34.587	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.942	-0.978	37.067	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.015	-0.003	39.877	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.893	0.956	38.526	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.042	0.033	33.409	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.014	-0.011	33.714	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.008	-0.009	29.811	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.021	-0.017	26.730	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.800	0.912	22.094	0.061	0.061	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.020	-0.027	22.322	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.750	-0.846	21.872	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.012	-0.020	20.923	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.003	0.010	20.401	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.015	18.026	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.053	0.014	22.076	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.755	0.831	18.761	0.108	0.108	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.881	-0.926	18.756	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.012	0.015	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.062	-0.025	25.685	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.019	0.000	27.384	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.869	0.930	30.308	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.038	-0.030	33.434	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.077	0.003	29.977	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.022	0.016	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.014	-0.014	32.658	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.004	0.027	33.572	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.763	-0.878	33.710	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.020	0.002	28.306	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.032	0.020	30.056	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.061	-0.026	31.917	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.864	0.890	26.653	0.060	0.060	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.017	0.016	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.018	-0.010	28.398	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.027	-0.008	31.051	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.014	0.026	25.899	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.035	-0.008	26.165	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.075	-0.049	27.903	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.047	-0.031	29.020	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.735	-0.862	24.751	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.076	-0.043	27.817	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.037	-0.024	30.361	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.018	0.028	29.230	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.721	0.887	26.887	0.040	0.040	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.053	-0.022	31.172	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.024	0.012	33.704	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.915	0.953	34.765	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.024	0.000	33.831	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.048	-0.018	35.592	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.033	-0.024	35.437	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.023	0.011	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.028	0.004	29.699	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.002	-0.016	29.385	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.023	0.037	26.666	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	-0.025	26.691	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.023	0.008	23.349	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.005	-0.030	26.558	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.044	0.020	27.827	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.838	-0.915	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.954	-0.962	33.126	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.094	-0.028	31.406	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.874	-0.938	34.491	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.920	-0.976	36.978	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.012	0.003	38.707	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.014	-0.001	31.095	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.048	0.010	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.016	0.002	35.425	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.904	-0.966	36.937	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.045	-0.005	30.685	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.007	-0.004	34.245	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.938	0.964	35.847	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.042	0.036	35.931	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.011	0.001	33.027	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.007	-0.020	34.778	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.810	-0.874	38.121	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.007	0.001	35.079	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.013	0.001	36.200	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.864	0.924	37.491	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.804	0.900	39.406	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.018	-0.006	35.106	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.054	-0.019	39.711	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.037	-0.003	37.461	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.026	-0.027	38.454	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.019	0.016	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.050	-0.044	35.508	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.001	0.008	35.860	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.002	-0.024	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.883	-0.927	29.155	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.093	-0.035	30.320	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.027	-0.017	27.222	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.879	0.927	28.614	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.019	0.002	25.280	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.034	-0.018	22.928	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.852	-0.918	20.034	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.001	24.821	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.013	0.002	22.039	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.046	-0.018	23.778	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.008	0.006	21.883	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.003	-0.008	24.601	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.050	0.031	26.223	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.024	0.018	27.749	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.021	-0.002	29.682	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.034	0.004	32.232	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.027	0.008	34.351	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.059	0.028	34.514	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.957	-0.975	36.570	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.019	-0.019	37.708	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.019	0.014	32.206	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.037	-0.006	31.974	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.016	0.001	28.206	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.808	0.889	20.803	0.050	0.050	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.895	0.944	26.557	0.027	0.027	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.021	-0.003	28.800	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	0.005	30.338	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.005	-0.002	31.658	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.040	-0.025	33.896	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.779	-0.875	34.242	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.031	-0.023	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	0.008	30.503	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.085	-0.093	34.209	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.006	0.015	31.157	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.003	34.038	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.014	0.001	34.642	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.932	-0.975	36.841	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.833	0.901	31.995	0.044	0.044	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.017	0.009	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.058	0.020	31.461	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.702	0.804	32.784	0.038	0.038	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.015	0.000	28.560	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.079	0.046	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.028	-0.005	29.361	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.003	-0.006	31.511	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.028	0.024	25.295	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.818	0.903	28.336	0.071	0.071	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.013	-0.013	29.698	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	HIS	0	0.007	-0.006	27.445	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.025	-0.004	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.914	-0.963	28.749	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.032	-0.004	31.778	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.854	0.922	34.007	0.051	0.051	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.010	0.008	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.061	0.021	34.711	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.997	-0.994	38.989	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.012	42.729	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.031	-0.025	39.595	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.000	-0.009	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.917	0.954	40.097	0.033	0.033	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.006	0.015	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.941	0.972	35.530	0.033	0.033	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.888	-0.929	36.265	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.002	-0.004	34.039	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.020	0.017	31.757	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.021	-0.017	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.129	-0.087	34.607	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.031	0.022	31.131	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.001	-0.005	33.857	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.007	0.032	33.139	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.779	0.860	34.937	0.038	0.038	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.080	0.044	37.386	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.899	-0.962	39.372	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.033	0.028	34.081	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.028	0.010	36.912	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.121	-0.053	39.653	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	-0.017	38.428	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.048	0.006	38.647	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.021	-0.013	38.589	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.087	-0.038	39.958	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.034	-0.007	35.378	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.772	0.872	33.796	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.029	-0.005	30.796	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.087	-0.051	29.573	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.014	0.011	23.539	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.837	-0.942	25.916	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.042	-0.014	24.760	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.030	0.001	21.671	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.836	-0.892	18.534	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.037	0.030	21.211	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.018	0.018	23.574	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.000	0.002	23.434	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.752	-0.859	17.240	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.003	-0.015	20.803	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.030	-0.027	23.149	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.009	-0.021	19.875	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.014	0.016	18.271	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	-0.007	20.868	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.017	0.005	22.687	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.830	-0.904	18.028	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.112	-0.050	20.873	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.072	-0.030	23.436	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.094	-0.048	24.688	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.047	0.038	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.029	-0.032	26.804	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.915	-0.956	29.050	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.021	0.007	30.155	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.863	-0.952	32.893	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.056	-0.036	36.178	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.058	0.022	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.046	0.001	34.419	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.049	0.020	35.255	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.000	-0.002	36.313	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.050	0.009	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.796	-0.872	39.921	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.034	0.012	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.000	0.009	37.668	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.041	-0.009	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.032	-0.017	33.683	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.031	0.016	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.011	0.011	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.031	-0.032	37.218	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.899	-0.961	37.595	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.906	-0.956	33.008	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.009	-0.001	33.003	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.030	-0.026	32.839	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.031	0.011	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.824	-0.882	27.395	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.039	-0.010	28.055	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.022	-0.021	29.246	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.060	-0.020	26.754	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.081	-0.073	22.611	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.009	0.014	25.061	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.021	-0.009	24.089	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.900	-0.948	23.185	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.857	-0.925	25.968	-0.062	-0.062	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.019	0.007	24.003	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.725	-0.822	28.647	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.052	0.022	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.007	-0.002	27.879	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.043	-0.039	30.483	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.029	0.021	30.180	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.020	-0.023	33.351	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.024	0.044	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.038	-0.017	38.819	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.901	-0.943	41.198	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.024	0.008	42.802	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.041	0.020	41.777	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.006	0.009	42.930	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.005	-0.005	45.725	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.041	0.023	39.935	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.787	-0.864	43.053	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.017	-0.005	44.516	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.827	0.901	44.429	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.039	0.012	42.023	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.952	0.988	43.905	0.022	0.022	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.076	-0.052	46.897	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.866	0.920	45.052	0.019	0.019	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.007	0.025	45.429	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.010	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.049	-0.023	39.543	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.016	0.004	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.005	0.001	36.798	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.962	0.991	37.269	0.030	0.030	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.004	-0.002	33.900	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.043	0.019	34.601	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.861	0.962	34.109	0.039	0.039	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.054	0.039	30.165	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.039	-0.008	30.909	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.023	-0.003	30.552	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.027	-0.006	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.920	-0.957	22.420	-0.077	-0.077	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.017	0.014	23.609	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.006	23.745	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.065	-0.036	26.147	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.014	0.008	29.170	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.890	0.913	31.399	0.042	0.042	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.021	0.001	33.482	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.006	0.011	30.907	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.011	-0.001	25.749	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.012	0.022	24.971	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.000	-0.001	22.049	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.824	0.909	16.861	0.075	0.075	0.000	0.000	0.000	0.000

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