FMO DATABASE

FMODB ID: KGYR3

Calculation Name: 1WP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WP5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5012648.603152
FMO2-HF: Nuclear repulsion	4884808.918456
FMO2-HF: Total energy	-127839.684696
FMO2-MP2: Total energy	-128214.937776

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.
-5.06	-12.971	32.945	-8.885	-16.148	0.019

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 : 0.034 / q_NPA : 0.020

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	ALA	0	0.003	0.003	3.846	-1.694	-0.633	-0.015	-0.515	-0.530	0.002
4	A	4	SER	0	-0.022	-0.007	4.782	-0.335	-0.290	-0.001	-0.003	-0.041	0.000
5	A	5	GLU	-1	-0.928	-0.958	6.686	0.469	0.469	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.861	-0.913	7.937	-0.734	-0.734	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.057	-0.032	9.272	0.154	0.154	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.024	0.010	11.728	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.001	0.010	10.355	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.041	-0.038	13.612	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.030	0.015	15.012	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.072	-0.054	17.833	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.854	0.928	20.444	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.926	-0.966	22.512	0.108	0.108	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	-0.025	19.248	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.073	-0.029	18.493	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.014	0.001	14.050	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.784	0.894	14.580	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.897	0.962	9.145	-1.436	-1.436	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.005	-0.016	13.102	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.099	0.073	14.110	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.104	0.042	14.589	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.986	0.995	16.973	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.079	-0.062	18.067	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.064	0.039	19.246	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.008	20.846	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.067	-0.032	22.918	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.123	-0.099	24.543	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.005	0.073	26.013	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.027	0.005	23.779	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.045	0.001	24.797	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.923	-0.967	26.621	0.070	0.070	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.027	-0.019	20.064	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.035	-0.015	23.867	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.057	-0.017	24.032	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.943	0.973	26.372	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.877	-0.946	29.393	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.020	0.019	30.636	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.732	-0.834	24.770	0.116	0.116	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.938	0.956	25.667	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.018	0.003	21.110	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.058	-0.034	19.348	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.053	-0.028	16.499	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.016	-0.009	17.729	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.017	0.005	13.551	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.736	-0.854	12.880	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.062	-0.018	8.653	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.090	0.053	5.451	-0.574	-0.574	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.014	-0.038	4.406	-0.407	-0.280	-0.001	-0.020	-0.105	0.000
50	A	50	LYS	1	0.797	0.878	1.769	5.012	2.616	11.523	-6.113	-3.014	0.015
51	A	51	ASP	-1	-0.847	-0.910	2.732	0.970	-2.319	0.029	3.778	-0.518	-0.005
52	A	52	VAL	0	-0.042	-0.035	3.897	-0.203	0.055	0.000	-0.027	-0.232	0.000
53	A	53	LEU	0	0.027	0.027	6.561	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.055	-0.020	8.637	0.071	0.071	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.002	-0.002	10.948	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.011	-0.001	13.842	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.004	-0.038	16.747	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.074	0.046	19.443	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.785	0.883	21.255	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.002	-0.008	20.647	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.059	-0.041	15.991	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.038	-0.028	9.965	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.003	0.006	11.033	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.012	0.007	2.906	-0.600	0.113	0.231	-0.177	-0.768	0.001
65	A	65	CYS	0	0.043	0.007	6.622	0.157	0.157	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.019	0.016	2.345	-2.038	-1.230	1.831	-0.416	-2.223	-0.003
67	A	67	VAL	0	0.050	0.027	4.354	0.886	1.050	0.000	-0.029	-0.134	0.000
68	A	68	HIS	0	-0.048	-0.057	2.255	-5.365	-12.075	18.002	-4.711	-6.582	0.018
69	A	69	GLU	-1	-0.841	-0.895	5.458	3.566	3.734	-0.001	-0.011	-0.156	0.000
70	A	70	LEU	0	-0.084	-0.024	8.048	-0.590	-0.590	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.001	-0.001	10.826	0.104	0.104	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.912	-0.963	12.527	0.410	0.410	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.027	-0.009	14.146	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.872	0.923	17.659	-0.248	-0.248	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.054	0.015	18.399	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.977	0.981	21.141	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.815	-0.869	22.099	0.212	0.212	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.011	-0.006	21.999	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.021	0.016	19.170	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.050	0.018	16.651	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.017	0.014	18.119	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.055	0.025	12.937	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	-0.005	15.318	0.060	0.060	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.080	-0.051	17.042	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.063	-0.019	10.874	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.000	-0.009	8.799	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.071	-0.005	12.939	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	-0.015	16.144	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.927	-0.966	18.351	0.177	0.177	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.919	0.930	21.993	-0.182	-0.182	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.806	-0.865	24.528	0.109	0.109	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.777	-0.854	19.102	0.119	0.119	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.876	-0.946	22.263	0.070	0.070	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.006	-0.006	16.764	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.020	-0.002	19.757	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.923	0.973	18.099	0.105	0.105	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.020	0.018	15.307	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.046	-0.028	14.035	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.007	0.012	11.807	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.013	-0.017	9.337	0.038	0.038	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.018	0.008	8.439	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.824	-0.912	9.316	-1.109	-1.109	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.046	-0.050	6.653	0.134	0.134	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.977	-0.999	11.636	-0.497	-0.497	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.011	0.022	14.661	0.087	0.087	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.020	-0.007	17.013	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.044	0.013	19.130	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.080	-0.035	18.916	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.048	0.018	13.471	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.028	-0.012	19.150	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.005	0.002	17.620	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.040	0.011	23.317	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.043	-0.048	25.880	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ARG	1	1.037	1.034	28.063	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.029	-0.021	30.929	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.001	0.003	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.083	-0.038	28.635	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.034	0.024	27.601	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.770	0.892	19.924	0.121	0.121	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.959	1.001	22.796	0.149	0.149	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.014	-0.003	18.288	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.883	-0.948	18.426	-0.282	-0.282	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.035	0.021	12.440	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	LYS	1	1.032	1.020	12.966	0.311	0.311	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.136	-0.072	12.306	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.040	-0.018	11.542	0.065	0.065	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.953	0.996	6.652	1.089	1.089	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.013	0.005	6.109	0.168	0.168	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.008	0.002	5.943	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.915	0.948	5.290	-0.683	-0.683	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.025	-0.046	2.253	-1.581	-0.441	1.347	-0.641	-1.845	-0.009
132	A	132	SER	0	0.007	0.005	6.975	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.930	0.962	9.335	-0.322	-0.322	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.063	0.046	11.124	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.069	-0.020	8.993	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.034	0.014	13.460	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.002	-0.002	15.887	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.013	0.004	17.129	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.038	-0.014	20.873	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.041	0.026	23.574	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.903	0.943	26.073	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.059	-0.026	29.659	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.823	-0.919	30.337	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.809	-0.883	28.298	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.021	0.009	26.138	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.077	-0.032	21.848	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.018	-0.011	24.800	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.773	-0.858	24.130	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.031	-0.027	18.191	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.033	-0.029	21.210	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.000	-0.001	16.176	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.062	-0.059	19.527	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.774	-0.895	21.634	-0.227	-0.227	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.079	-0.050	23.800	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.087	-0.045	26.106	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.010	0.024	27.914	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.879	-0.947	30.536	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.021	0.002	28.413	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.023	-0.006	31.449	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.036	-0.008	30.972	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.051	0.020	34.064	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.065	-0.056	34.985	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.015	37.315	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.026	-0.027	38.616	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.006	0.021	40.734	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.069	-0.031	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.043	0.025	38.569	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.066	-0.037	36.762	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.028	0.000	35.386	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.017	-0.005	31.843	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.737	-0.858	33.515	-0.097	-0.097	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.778	-0.876	26.276	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.020	-0.008	29.377	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.840	-0.925	30.921	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.060	-0.027	27.053	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.035	-0.035	28.063	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.026	0.022	23.034	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.066	-0.028	23.325	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.032	0.003	20.643	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.057	0.028	15.376	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.974	0.998	17.735	0.077	0.077	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.000	-0.009	20.552	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.049	0.014	23.582	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.000	0.018	26.373	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.046	-0.019	27.415	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.945	0.975	30.902	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.068	0.038	32.594	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.027	0.020	33.400	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.060	-0.027	36.499	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.021	0.017	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.938	0.967	39.907	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.893	-0.954	41.531	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.011	0.004	40.825	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.810	-0.883	39.660	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.068	-0.039	34.097	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.039	-0.024	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.023	-0.005	32.397	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.002	-0.019	28.856	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.039	-0.043	29.043	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.017	-0.001	28.044	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.027	-0.001	25.117	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.046	-0.011	29.350	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.036	-0.029	28.599	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.002	-0.038	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.914	0.939	35.284	0.084	0.084	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.899	-0.916	36.854	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.775	-0.865	32.234	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.120	-0.065	36.958	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.006	-0.008	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.021	0.012	36.653	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.020	-0.014	36.614	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.055	0.028	38.130	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.016	-0.014	39.217	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.092	0.026	40.458	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.827	0.929	41.387	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.077	0.043	42.528	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.052	-0.004	43.584	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.030	0.016	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.755	0.845	41.912	0.020	0.020	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.871	0.948	40.908	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.056	-0.018	41.323	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	1.001	0.992	41.629	0.036	0.036	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.105	0.058	38.027	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.012	-0.023	41.349	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.994	-0.977	44.405	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.079	-0.054	41.676	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.938	-0.961	43.651	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.849	0.945	36.732	0.088	0.088	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.005	-0.026	39.696	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.005	-0.003	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.874	0.945	33.156	0.075	0.075	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.091	-0.057	36.439	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.887	0.945	37.805	0.055	0.055	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.891	0.919	39.907	0.031	0.031	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.044	0.050	41.348	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.035	-0.019	42.151	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.003	0.010	43.281	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.024	0.002	40.168	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.046	0.037	43.040	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.914	0.956	46.512	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.787	-0.877	47.839	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.040	-0.020	50.238	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.955	0.977	51.990	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.014	-0.005	53.566	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.034	-0.008	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.000	0.019	47.477	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.070	0.037	44.987	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.791	0.880	41.135	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.023	-0.008	36.808	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.009	-0.014	36.752	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.006	33.865	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.051	-0.044	32.960	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.015	0.015	30.739	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.021	0.017	31.799	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.005	0.006	32.395	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.057	0.028	33.523	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.816	-0.925	36.317	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.026	-0.014	35.030	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.729	-0.858	32.477	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.033	-0.026	33.823	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.036	-0.012	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.035	0.014	32.833	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.014	-0.016	34.344	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.033	0.015	31.566	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.020	-0.049	35.706	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.852	-0.922	36.973	0.038	0.038	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.850	0.929	38.382	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.055	-0.019	36.062	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.012	0.027	37.209	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.012	-0.030	33.616	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.864	-0.904	37.664	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.077	-0.053	36.230	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.021	0.005	38.448	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.909	0.983	36.439	0.031	0.031	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.029	-0.002	36.715	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.007	-0.009	39.762	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.930	-0.950	42.323	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.073	-0.017	40.562	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.940	0.958	44.764	0.019	0.019	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.022	-0.004	42.793	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.063	-0.031	46.451	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.809	-0.880	47.152	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.933	0.951	44.772	0.032	0.032	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.030	-0.006	47.343	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.036	-0.052	48.768	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.008	-0.004	47.376	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.041	0.045	46.560	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.053	-0.022	46.772	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.005	-0.019	46.458	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.005	0.000	42.267	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.023	0.034	41.281	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.831	-0.922	45.722	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.855	-0.953	45.107	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-1.002	-0.991	46.078	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.927	-0.961	47.929	0.024	0.024	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.045	-0.033	43.443	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.026	0.024	42.306	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.908	0.928	41.401	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.061	-0.022	36.963	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.062	-0.043	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.006	0.007	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.034	0.027	32.118	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.070	-0.024	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.872	0.920	29.615	0.072	0.072	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.046	-0.017	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.943	-0.966	27.195	-0.097	-0.097	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.059	-0.040	30.484	0.006	0.006	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.810	-0.883	27.367	-0.106	-0.106	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.830	-0.921	27.704	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.936	0.940	21.106	0.065	0.065	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.003	-0.016	22.901	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.900	-0.934	24.349	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.864	0.928	23.065	0.103	0.103	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.069	-0.026	17.944	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.002	-0.004	21.107	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.066	0.036	23.446	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.025	-0.021	19.165	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.051	-0.023	17.073	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.961	-0.978	19.998	-0.108	-0.108	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.000	-0.018	22.119	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.120	-0.028	13.926	0.011	0.011	0.000	0.000	0.000	0.000
322	A	322	HIS	1	0.714	0.838	15.325	0.235	0.235	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.005	0.022	20.427	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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