FMO DATABASE

FMODB ID: 6G61Z

Calculation Name: 3SZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KT56

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	290
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3869148.80055
FMO2-HF: Nuclear repulsion	3750893.786775
FMO2-HF: Total energy	-118255.013776
FMO2-MP2: Total energy	-118593.548463

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.
-12.754	-3.856	8.944	-4.332	-13.509	-0.021

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 : -0.004 / 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	LEU	0	0.090	0.034	2.277	-3.407	-0.560	2.391	-1.752	-3.486	-0.004
4	A	4	ASP	-1	-0.845	-0.920	3.255	0.392	0.097	0.014	0.558	-0.277	0.000
5	A	5	ASP	-1	-0.857	-0.920	4.276	0.035	0.226	-0.001	-0.014	-0.176	0.000
6	A	6	LEU	0	0.020	0.014	2.535	-1.407	-0.088	1.323	-0.468	-2.175	0.000
7	A	7	ASN	0	0.065	0.030	4.600	0.105	0.232	-0.001	-0.015	-0.111	0.000
8	A	8	LEU	0	-0.024	-0.006	7.397	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.039	-0.042	7.474	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.881	0.928	8.787	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.008	0.015	10.715	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.045	-0.025	12.549	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.045	-0.012	12.997	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.903	14.571	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.044	-0.021	16.590	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.035	18.010	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.044	-0.046	18.997	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.074	0.041	13.120	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.015	-0.003	18.120	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.019	0.004	20.742	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.087	0.022	14.654	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.115	-0.074	18.115	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.897	0.937	19.393	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.964	0.987	19.205	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	-0.007	14.986	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.016	0.014	18.139	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.004	0.018	13.612	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.025	0.029	17.853	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.098	0.032	17.407	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.005	0.016	16.909	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.006	-0.011	14.115	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.038	0.031	12.979	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.041	-0.033	12.207	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.911	0.958	11.869	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.868	0.917	8.134	0.252	0.252	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.010	7.618	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.065	-0.031	8.177	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.012	0.013	6.373	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.010	0.002	2.424	-0.905	-0.637	2.091	-0.443	-1.916	0.001
40	A	40	GLU	-1	-0.756	-0.863	4.028	-1.103	-0.822	0.000	-0.076	-0.205	0.000
41	A	41	ASP	-1	-0.826	-0.912	6.697	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.135	-0.079	2.480	-4.148	-1.731	1.777	-1.548	-2.645	-0.015
43	A	43	LEU	0	-0.017	-0.016	2.564	-2.505	-1.021	1.348	-0.525	-2.306	-0.003
44	A	44	ASN	0	-0.066	-0.021	4.954	0.651	0.657	-0.001	-0.006	0.001	0.000
45	A	45	LEU	0	0.006	0.006	7.396	0.187	0.187	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.893	0.954	8.394	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.010	0.013	6.009	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.049	0.019	10.567	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.004	-0.001	13.632	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.829	0.896	12.492	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.034	0.022	19.178	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.015	-0.004	22.833	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.965	0.979	24.270	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.906	0.971	22.817	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.026	0.020	15.694	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.005	-0.013	18.389	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.027	0.038	12.945	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.081	-0.050	12.525	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.856	-0.938	15.077	0.153	0.153	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.012	0.008	10.342	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	-0.002	10.498	0.138	0.138	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.924	-0.970	11.542	0.275	0.275	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.849	0.911	11.524	-0.314	-0.314	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.002	-0.017	4.604	-0.155	0.098	0.003	-0.043	-0.213	0.000
65	A	65	TYR	0	0.001	0.010	9.102	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.981	1.014	11.382	-0.221	-0.221	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.857	-0.924	10.768	0.234	0.234	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.043	-0.018	6.586	0.095	0.095	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.030	-0.027	8.593	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.066	0.043	10.948	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.031	-0.025	8.875	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.023	-0.011	5.769	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.865	-0.943	9.789	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.927	0.964	13.501	0.080	0.080	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	-0.005	8.903	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.006	0.016	12.870	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.049	0.009	14.363	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.006	0.000	15.693	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.079	-0.043	14.415	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.957	-0.974	17.333	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.934	-0.977	19.723	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.031	-0.011	20.329	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.056	-0.027	20.260	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.919	-0.950	22.909	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.995	-0.980	25.365	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	CYM	-1	-0.841	-0.846	27.581	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.798	0.887	25.649	0.078	0.078	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.063	0.018	30.722	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.030	-0.025	32.771	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.008	-0.014	29.885	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.049	0.031	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.887	0.939	20.786	0.067	0.067	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.011	-0.005	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.751	0.844	21.706	0.035	0.035	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.009	0.005	26.894	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.016	0.023	28.988	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.027	0.008	30.469	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.018	0.026	33.062	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.004	-0.003	33.182	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.042	-0.025	35.377	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.045	0.009	39.091	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.043	0.015	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.972	0.989	37.322	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.777	0.862	38.611	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.008	0.003	41.666	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.002	0.004	37.973	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.011	0.027	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.024	0.006	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.034	0.041	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.021	-0.016	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.017	-0.021	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.030	0.029	37.961	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.001	0.002	33.469	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.013	-0.024	32.741	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.991	-0.980	35.624	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.892	0.952	38.580	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.017	-0.021	35.267	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.044	0.023	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.917	-0.948	31.121	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.054	-0.015	29.949	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.106	-0.043	25.573	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.024	0.003	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.864	-0.899	22.255	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.019	-0.019	26.254	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.014	0.012	23.328	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.034	-0.029	27.893	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.010	-0.002	29.695	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.053	-0.025	31.697	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.006	-0.027	33.758	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.048	-0.023	33.586	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.892	-0.934	30.360	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.819	-0.892	32.217	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.019	27.691	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.812	-0.876	25.601	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.017	-0.039	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.047	-0.041	25.921	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.872	-0.904	22.442	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.046	-0.037	24.709	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.778	-0.880	27.121	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.052	-0.037	29.640	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.000	0.015	30.518	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.017	-0.005	33.348	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.878	0.928	35.425	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.020	-0.006	37.870	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.027	-0.004	40.687	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.022	0.009	41.663	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.016	0.000	37.816	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.865	0.904	35.252	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.951	-0.968	39.062	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.008	35.487	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.033	-0.018	34.269	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.001	0.010	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.001	0.019	37.097	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.018	0.007	38.768	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.958	0.975	41.119	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.793	0.881	42.677	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.030	-0.027	40.788	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.020	0.011	44.888	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.888	-0.935	46.687	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.040	-0.010	45.826	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.929	0.952	48.642	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.813	-0.869	48.241	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.026	0.001	51.208	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.031	0.013	52.998	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.001	0.001	52.790	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.031	-0.004	54.863	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.075	0.056	55.557	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.096	0.038	57.377	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.009	0.030	57.348	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.035	-0.031	57.399	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.022	0.000	59.528	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.059	-0.036	62.434	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.065	-0.023	62.304	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.807	0.903	60.301	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.059	0.030	63.330	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.028	-0.003	62.817	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.036	0.013	61.010	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.050	-0.043	64.340	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.019	-0.012	64.660	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.024	0.009	59.661	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.848	-0.932	60.423	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.795	-0.899	62.072	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.046	-0.023	56.701	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.777	0.877	57.426	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.021	-0.011	59.433	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.004	0.033	58.331	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.035	-0.012	54.667	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.004	0.015	52.712	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.028	-0.018	48.971	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.829	0.918	47.102	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.052	0.026	43.340	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.009	0.026	38.163	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.013	-0.016	40.853	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.004	-0.011	42.443	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.022	-0.014	42.368	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.962	0.975	46.743	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.034	-0.010	49.305	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.039	0.016	52.151	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.010	-0.007	54.144	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.036	0.019	57.105	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.010	-0.008	60.097	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.016	-0.041	63.238	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.065	-0.032	65.574	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.010	0.006	64.158	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.857	-0.897	63.982	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.019	-0.023	59.200	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.033	-0.004	58.295	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.007	-0.007	53.608	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.013	0.000	53.990	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.014	-0.028	50.764	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.807	-0.864	51.329	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.891	0.925	43.983	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.027	0.023	48.321	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.873	0.956	49.548	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.004	0.001	42.802	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.061	0.044	41.487	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.001	0.005	40.769	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.028	-0.028	35.834	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.029	0.011	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.036	0.002	39.490	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.016	38.278	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.026	-0.003	39.786	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.011	0.005	42.760	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.932	0.982	45.722	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.004	-0.002	45.141	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.011	0.011	47.065	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.084	-0.035	48.665	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.053	0.013	50.497	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.951	-0.955	49.621	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.030	-0.006	52.610	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.078	-0.050	49.807	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.034	-0.005	53.667	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.007	0.020	54.467	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.039	-0.036	49.211	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.011	0.021	50.270	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.055	-0.030	46.292	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.030	0.015	45.159	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.742	-0.875	48.501	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.026	0.017	45.886	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.145	-0.081	42.239	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.006	-0.012	47.036	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.975	0.995	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.829	-0.893	48.332	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.037	-0.008	47.951	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.058	-0.016	53.621	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.967	-0.963	55.822	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.801	-0.861	54.925	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.030	0.020	57.884	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.165	-0.125	54.886	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.070	-0.053	51.649	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.030	0.013	56.280	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.010	-0.008	57.858	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.035	-0.016	58.239	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.017	-0.007	59.627	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.039	0.012	60.660	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.865	-0.892	61.563	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.002	0.000	59.680	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.030	-0.008	57.303	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.028	0.001	51.295	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.050	-0.029	50.542	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.030	0.022	50.848	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.808	0.876	43.604	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.835	45.811	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.051	-0.036	40.866	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.041	-0.040	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.033	0.005	37.242	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.006	-0.013	35.585	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.042	0.011	34.203	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.075	0.032	32.159	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.005	-0.012	34.716	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.844	0.886	36.232	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.882	-0.928	37.289	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.063	-0.032	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.018	0.000	31.958	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.073	0.039	29.289	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.907	-1.015	32.428	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.900	0.957	26.380	0.059	0.059	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.021	0.008	30.555	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.826	0.919	33.335	0.035	0.035	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.009	0.012	35.921	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.003	-0.002	34.631	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.004	-0.007	35.532	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.812	-0.909	38.426	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.051	-0.015	39.425	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.005	-0.027	38.282	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.082	-0.029	41.378	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.020	0.002	44.199	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.030	-0.017	43.654	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.008	-0.001	45.651	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.024	-0.013	43.624	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)