FMO DATABASE

FMODB ID: 1N75Z

Calculation Name: 2P62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P62

Chain ID: A

ChEMBL ID:

UniProt ID: O57895

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3175475.464481
FMO2-HF: Nuclear repulsion	3079726.432139
FMO2-HF: Total energy	-95749.032342
FMO2-MP2: Total energy	-96031.08324

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.
-9.103	-2.813	11.027	-4.127	-13.192	-0.042

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 : -0.045 / q_NPA : -0.017

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	ILE	0	-0.005	-0.003	2.797	-4.103	-1.252	0.358	-1.411	-1.797	-0.007
4	A	4	LYS	1	0.807	0.912	4.973	0.759	0.851	-0.001	-0.007	-0.084	0.000
5	A	5	LEU	0	-0.034	-0.008	8.308	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.001	-0.004	11.033	0.156	0.156	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.008	-0.003	13.730	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	0.003	16.816	0.053	0.053	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.820	-0.877	19.390	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.006	22.641	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.866	0.919	18.285	0.463	0.463	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	-0.006	20.905	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.801	-0.910	20.605	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.892	15.775	-0.624	-0.624	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.060	-0.065	16.624	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.010	0.007	18.357	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.051	0.006	14.547	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.800	0.912	13.470	0.648	0.648	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.047	-0.026	14.275	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.029	0.020	16.452	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.032	0.005	10.626	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.783	-0.847	11.495	-0.665	-0.665	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.818	0.896	12.734	0.501	0.501	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.007	0.003	15.589	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.010	-0.005	12.163	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.009	11.288	0.045	0.045	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.020	-0.017	5.603	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.772	0.866	7.241	0.984	0.984	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.813	-0.916	7.351	-1.191	-1.191	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	0.008	7.048	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.870	0.915	4.804	2.416	2.416	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.980	0.976	9.618	0.566	0.566	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	0.000	8.078	0.076	0.076	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.062	0.038	10.225	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.060	-0.023	7.934	0.148	0.148	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.835	-0.931	11.204	-0.774	-0.774	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.038	0.011	8.400	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.013	0.007	12.103	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.052	0.022	15.311	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.040	-0.029	18.089	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.862	0.925	10.873	0.831	0.831	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.094	0.031	8.254	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.054	-0.030	14.872	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.066	0.022	12.798	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.838	0.902	18.636	0.396	0.396	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.006	-0.032	20.441	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.038	0.042	21.007	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLH	0	-0.073	-0.058	17.072	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.016	-0.003	15.370	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.058	-0.008	11.622	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.055	0.038	11.398	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	-0.018	5.977	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.009	0.006	6.873	0.148	0.148	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.862	-0.926	2.657	-8.416	-6.198	1.350	-1.269	-2.299	-0.015
55	A	55	LYS	1	0.878	0.915	3.220	0.428	0.790	0.023	-0.059	-0.326	0.000
56	A	56	ASP	-1	-0.846	-0.899	3.959	0.796	1.048	0.004	-0.084	-0.172	0.000
57	A	57	ASN	0	-0.026	-0.015	3.026	-0.264	-0.586	1.696	0.065	-1.439	0.004
58	A	58	ILE	0	0.016	0.008	3.121	1.623	0.609	4.678	-0.648	-3.016	-0.012
59	A	59	ALA	0	0.011	0.005	2.421	-4.942	-3.593	2.844	-0.787	-3.406	-0.012
60	A	60	LEU	0	-0.003	-0.003	3.180	1.126	1.019	0.075	0.321	-0.291	0.000
61	A	61	VAL	0	-0.001	0.000	6.848	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.001	-0.010	9.119	0.221	0.221	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.003	-0.003	12.441	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.014	-0.021	15.880	0.092	0.092	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.022	0.011	19.453	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.764	-0.840	18.909	-0.495	-0.495	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.033	0.003	21.953	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	LYN	0	0.053	0.033	24.712	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.006	0.004	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.785	0.894	21.734	0.388	0.388	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.036	0.027	20.433	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.066	0.045	20.994	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.845	0.954	20.583	0.367	0.367	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.000	0.015	16.429	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.042	0.023	17.256	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.891	0.938	18.406	0.215	0.215	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.045	-0.037	17.562	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.075	0.043	12.614	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.013	14.784	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.759	-0.856	17.189	-0.149	-0.149	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	-0.021	13.482	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.052	-0.013	11.736	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.822	0.915	13.752	0.198	0.198	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.043	-0.014	16.185	0.046	0.046	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.020	0.021	12.303	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.040	-0.020	11.111	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.026	8.888	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.016	-0.007	3.608	0.324	0.933	0.000	-0.248	-0.362	0.000
89	A	89	VAL	0	-0.011	-0.003	6.840	-0.322	-0.322	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.763	-0.849	8.641	0.811	0.811	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.780	-0.851	10.313	0.117	0.117	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.003	-0.007	11.299	-0.189	-0.189	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.002	-0.017	12.507	0.081	0.081	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.026	-0.014	15.931	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.019	-0.003	18.210	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.846	0.908	20.890	0.157	0.157	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.787	-0.887	24.351	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.005	0.000	27.523	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.790	-0.883	29.830	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	100	GLH	0	-0.145	-0.096	28.050	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.013	-0.004	31.210	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.061	-0.045	32.685	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.820	-0.892	28.928	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.011	24.020	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.004	-0.015	25.312	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.826	-0.912	26.715	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.005	0.001	23.812	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.021	0.016	21.486	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.016	0.007	24.449	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.074	-0.047	26.403	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.009	-0.025	23.084	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.068	-0.024	21.477	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.869	0.908	25.380	0.112	0.112	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.867	-0.919	26.890	-0.091	-0.091	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.746	0.848	21.243	0.158	0.158	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.864	-0.911	24.578	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.029	-0.022	23.989	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.851	0.923	21.067	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.007	0.004	23.485	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.819	-0.903	21.290	0.145	0.145	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.038	-0.032	21.124	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.024	0.025	22.914	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.021	0.003	19.178	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.010	-0.006	20.870	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.046	-0.024	18.324	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.008	-0.013	19.228	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.767	-0.885	17.716	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.031	0.000	16.199	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.034	-0.007	13.514	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.835	0.911	13.032	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.018	0.004	15.383	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.000	-0.026	14.999	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.002	0.012	18.817	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.015	-0.038	20.953	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.044	0.021	22.803	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.000	0.020	21.808	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.057	0.023	25.349	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.058	-0.041	27.483	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.000	0.016	29.329	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.001	-0.002	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.000	0.010	34.451	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.013	-0.019	36.240	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.782	-0.888	38.509	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.027	-0.005	41.195	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.015	-0.005	43.365	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.021	0.026	37.136	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.802	0.892	38.992	0.095	0.095	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.817	-0.917	36.407	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.812	0.876	34.285	0.133	0.133	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.869	0.933	31.464	0.089	0.089	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.778	-0.882	28.785	-0.159	-0.159	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.016	-0.009	23.032	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.756	-0.865	26.581	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.040	-0.009	29.361	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.023	0.001	26.028	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.007	0.000	24.764	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	-0.001	28.497	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.025	-0.044	30.239	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.026	-0.008	25.924	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.032	0.011	29.903	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.801	0.885	32.607	0.077	0.077	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.053	-0.019	30.358	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.770	-0.819	31.461	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.006	0.011	33.475	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.026	-0.015	33.635	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.022	-0.009	35.471	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.791	-0.850	38.355	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.886	0.953	38.285	0.093	0.093	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.036	0.022	38.751	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.829	0.885	42.211	0.056	0.056	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.029	-0.017	43.923	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.046	0.010	43.164	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.026	-0.006	40.144	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.903	0.961	43.568	0.056	0.056	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	0.002	47.258	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.070	0.025	42.520	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.068	-0.042	45.112	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.039	-0.038	46.282	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.904	-0.949	48.177	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.743	0.877	41.365	0.098	0.098	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.016	0.019	47.420	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.803	-0.907	44.034	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.830	0.949	42.784	0.071	0.071	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.009	0.011	39.387	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.046	-0.060	36.541	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.023	0.007	32.685	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.879	0.905	29.330	0.183	0.183	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.771	-0.840	33.549	-0.119	-0.119	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.011	-0.007	34.980	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.002	0.016	29.857	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.045	0.039	33.048	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.000	0.001	35.601	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.022	-0.008	29.952	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.019	-0.014	32.910	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.006	0.000	33.916	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.054	-0.026	35.477	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.097	-0.056	32.094	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.894	-0.945	33.262	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.080	-0.059	27.734	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.012	0.007	32.934	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.017	0.004	30.122	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.853	-0.920	29.992	-0.212	-0.212	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.047	-0.031	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.054	0.026	27.386	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.024	0.011	22.599	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.018	0.012	23.270	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	0.011	24.538	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.043	-0.065	23.253	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.837	-0.896	18.785	-0.438	-0.438	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.864	0.944	22.003	0.172	0.172	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.043	-0.060	25.074	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.032	0.011	21.117	0.016	0.016	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.015	0.006	21.286	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.023	-0.020	22.202	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.034	-0.002	25.308	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.029	-0.017	19.114	0.018	0.018	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.023	-0.007	21.186	0.030	0.030	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.773	0.859	25.199	0.126	0.126	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.030	-0.032	27.366	0.016	0.016	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.936	0.968	19.499	0.047	0.047	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.785	-0.895	24.805	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.023	0.006	26.845	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.033	0.013	21.542	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.007	0.006	21.607	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.851	0.905	24.419	0.057	0.057	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.006	-0.006	23.649	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.001	-0.003	20.257	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.014	0.017	24.176	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.829	-0.878	26.252	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.036	-0.017	26.239	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.012	-0.002	25.546	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.022	0.011	21.105	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.002	0.005	19.978	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.055	0.028	19.094	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.035	-0.005	17.503	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.010	-0.010	15.358	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.947	-0.992	14.255	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.832	0.939	15.405	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.024	-0.008	11.879	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.022	-0.006	9.963	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.015	0.016	9.917	0.053	0.053	0.000	0.000	0.000	0.000

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