FMO DATABASE

FMODB ID: QVK2Y

Calculation Name: 1B73-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B73

Chain ID: A

ChEMBL ID:

UniProt ID: P56868

Base Structure: X-ray

Registration Date: 2023-09-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3185808.43179
FMO2-HF: Nuclear repulsion	3090206.901711
FMO2-HF: Total energy	-95601.53008
FMO2-MP2: Total energy	-95885.079467

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.
-32.679	-29.108	37.417	-15.178	-25.808	-0.098

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 : -0.019 / q_NPA : 0.024

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	0.011	0.004	2.616	-1.499	1.452	0.283	-1.149	-2.085	0.004
4	A	4	GLY	0	0.040	0.025	4.576	0.309	0.405	-0.001	-0.017	-0.078	0.000
5	A	5	ILE	0	-0.042	-0.029	7.789	0.213	0.213	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.021	0.000	10.218	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.799	-0.912	13.683	-0.305	-0.305	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.052	-0.021	17.104	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.037	0.007	20.060	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.042	0.032	19.322	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.035	19.892	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.027	-0.005	15.737	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.010	-0.001	14.645	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.058	-0.032	16.214	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.022	0.005	11.324	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.019	0.008	11.294	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.877	0.935	12.129	0.261	0.261	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.018	0.003	13.705	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	0.000	7.260	0.099	0.099	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.778	0.881	7.762	1.794	1.794	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.047	-0.024	11.292	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.791	0.879	10.456	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.052	-0.039	6.689	0.357	0.357	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.947	0.953	8.663	-0.274	-0.274	0.000	0.000	0.000	0.000
25	A	25	LYN	0	-0.006	0.012	5.952	0.074	0.074	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.020	0.036	2.225	-1.964	-1.049	1.613	-0.642	-1.886	0.000
27	A	27	ASP	-1	-0.705	-0.792	3.909	-3.063	-2.420	-0.001	-0.179	-0.463	0.000
28	A	28	ILE	0	-0.034	-0.023	5.252	-0.236	-0.236	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.005	0.005	7.866	0.288	0.288	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.006	-0.030	10.262	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.010	-0.002	12.898	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.049	0.019	15.467	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.855	18.593	-0.359	-0.359	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.017	-0.022	21.089	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.003	0.012	24.010	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.727	0.828	22.103	0.364	0.364	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.038	0.034	24.180	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.004	0.017	25.504	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.016	-0.061	20.561	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.066	-0.035	25.624	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.003	-0.004	27.239	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.885	0.959	27.236	0.195	0.195	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.054	0.015	28.830	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.905	0.941	26.395	0.110	0.110	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.775	-0.886	25.516	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.049	-0.010	26.137	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.005	0.010	22.023	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.018	0.006	21.492	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.901	0.937	21.106	0.215	0.215	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.008	0.002	21.765	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.020	-0.016	17.519	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.033	-0.012	17.036	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.743	-0.840	17.800	-0.349	-0.349	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.052	-0.016	16.288	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.014	-0.005	13.212	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.041	0.022	13.333	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.046	0.017	15.072	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.012	10.467	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.892	0.941	10.690	0.400	0.400	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.864	-0.914	11.685	-0.674	-0.674	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.824	0.905	11.264	1.054	1.054	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.015	0.009	8.722	-0.218	-0.218	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.041	-0.027	5.981	-0.550	-0.550	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.801	-0.901	2.351	-9.900	-6.980	5.198	-3.566	-4.551	-0.041
65	A	65	ILE	0	-0.019	-0.017	2.271	0.072	0.442	2.677	-0.534	-2.513	0.002
66	A	66	ILE	0	-0.026	-0.004	4.710	-0.157	-0.148	-0.001	-0.004	-0.004	0.000
67	A	67	VAL	0	0.012	0.005	6.618	0.243	0.243	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.010	-0.006	9.317	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.031	0.009	13.119	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.035	0.016	14.591	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.084	0.037	18.072	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.007	-0.019	20.227	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.082	0.025	18.057	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.005	-0.008	16.625	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.042	-0.016	18.164	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.082	-0.059	21.098	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.008	0.003	18.314	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.025	0.032	13.147	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.790	-0.889	15.837	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.799	0.870	18.007	0.204	0.204	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.006	-0.001	13.850	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.876	0.917	12.597	0.110	0.110	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.835	0.919	14.386	0.184	0.184	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.771	-0.854	16.696	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.039	-0.013	11.171	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.018	0.004	11.391	0.036	0.036	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.004	0.001	6.700	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.005	0.002	5.496	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	-0.001	7.172	-0.286	-0.286	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.006	0.002	5.257	0.190	0.190	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.032	0.007	10.406	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.036	-0.011	13.651	0.061	0.061	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.018	-0.004	15.773	0.035	0.035	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.750	-0.853	15.386	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.016	0.006	13.308	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.024	0.021	16.025	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.012	-0.004	19.284	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.871	0.921	17.342	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.791	-0.871	19.012	0.133	0.133	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.003	-0.010	20.754	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.001	22.992	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.808	0.893	20.189	-0.144	-0.144	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.809	0.890	23.676	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.011	-0.017	26.274	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.910	28.507	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.018	-0.020	32.410	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.881	0.945	28.368	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.858	0.923	31.893	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.001	0.002	26.821	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.025	0.014	30.380	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.016	-0.015	25.993	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.033	0.016	27.814	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.054	0.021	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.023	0.006	25.830	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.058	0.022	28.206	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.011	0.024	27.073	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.029	0.012	23.875	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.012	0.036	26.070	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.947	0.973	29.082	0.097	0.097	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.008	-0.006	25.721	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.056	0.028	27.583	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.031	-0.010	22.642	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.000	-0.027	20.889	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.028	-0.008	24.669	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.973	0.980	25.559	0.061	0.061	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.807	0.887	19.854	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.044	-0.016	24.116	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.890	-0.957	26.367	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.910	-0.944	23.167	0.024	0.024	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.032	-0.017	25.662	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.038	-0.009	26.386	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.033	-0.034	28.945	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.841	-0.880	30.818	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.023	-0.014	29.424	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.002	0.007	31.928	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.015	-0.001	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.791	0.875	31.681	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.001	0.002	31.492	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.035	-0.005	29.605	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.026	0.024	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.056	-0.048	32.118	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.022	0.010	35.234	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.056	0.035	35.008	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.094	-0.049	35.291	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.046	-0.014	38.008	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.005	-0.001	40.696	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.900	-0.941	40.117	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.816	-0.941	35.807	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.016	0.019	39.305	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.010	-0.003	42.127	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.030	-0.022	40.138	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.916	-0.953	41.427	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.020	-0.003	42.942	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.840	-0.938	44.791	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.003	0.028	43.956	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.015	0.012	39.642	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.793	0.854	39.481	0.059	0.059	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.867	0.941	43.439	0.046	0.046	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.002	0.008	39.050	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.023	-0.016	37.341	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.904	-0.962	39.382	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.045	-0.022	42.093	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.014	-0.002	35.824	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.022	-0.011	34.449	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.999	1.007	37.964	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.875	-0.930	36.372	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.023	0.007	32.099	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.794	0.891	37.247	0.030	0.030	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.072	0.041	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.844	0.926	38.473	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.035	0.003	32.271	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.723	-0.820	32.318	0.025	0.025	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.048	-0.030	26.705	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.006	0.009	28.271	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.037	0.024	22.702	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.013	-0.007	25.322	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.034	0.025	22.996	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.127	-0.075	23.292	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.032	0.001	25.882	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.043	0.018	27.605	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.012	0.019	30.968	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.065	0.024	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.045	-0.022	32.716	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.035	0.011	31.250	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	LYN	0	0.102	0.049	26.914	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.852	0.897	29.599	0.079	0.079	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.754	-0.826	33.788	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.016	0.001	30.479	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.738	0.883	30.328	0.022	0.022	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.924	0.951	34.396	0.042	0.042	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.057	0.044	38.180	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.064	-0.030	34.131	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.051	0.039	37.562	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.862	-0.926	34.216	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.003	0.008	32.802	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.800	-0.888	27.050	0.016	0.016	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.052	-0.034	25.939	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.022	-0.015	21.111	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.822	-0.907	19.493	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.002	-0.028	18.523	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.006	0.017	15.950	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.737	-0.840	14.610	0.089	0.089	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.027	-0.004	14.552	0.050	0.050	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.034	-0.019	10.986	0.045	0.045	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.004	-0.002	10.480	0.052	0.052	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.009	0.017	9.837	0.140	0.140	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.080	-0.059	10.663	0.118	0.118	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	-0.003	5.721	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.046	0.030	5.753	0.241	0.241	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.037	-0.032	6.872	0.588	0.588	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.047	-0.024	4.457	-0.079	0.103	-0.001	-0.040	-0.140	0.000
212	A	212	ILE	0	-0.020	-0.005	2.321	-3.602	-3.236	6.663	-2.801	-4.227	-0.018
213	A	213	LYS	1	0.888	0.931	2.313	-6.411	-11.962	11.031	-1.295	-4.185	0.011
214	A	214	ASP	-1	-0.778	-0.897	2.583	-2.612	-1.667	1.427	-0.355	-2.017	-0.014
215	A	215	ASP	-1	-0.869	-0.934	3.145	1.560	2.477	0.029	-0.381	-0.565	0.001
216	A	216	GLY	0	0.034	0.030	1.900	-10.963	-12.409	8.491	-4.138	-2.907	-0.043
217	A	217	SER	0	-0.041	-0.052	3.720	1.689	1.943	0.009	-0.077	-0.187	0.000
218	A	218	SER	0	-0.066	-0.045	6.501	0.595	0.595	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.099	-0.056	7.960	0.421	0.421	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	-0.025	9.559	-0.245	-0.245	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.922	-0.941	11.697	-1.040	-1.040	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.001	-0.010	13.229	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.037	0.012	14.035	0.074	0.074	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.011	-0.006	17.805	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.016	-0.002	20.704	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.795	-0.867	23.037	-0.263	-0.263	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.020	0.000	24.279	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.000	-0.035	26.751	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.034	0.017	28.487	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.005	0.009	29.806	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.025	0.012	22.500	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.063	0.000	24.497	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.001	0.004	25.370	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.011	-0.003	25.069	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.008	0.006	20.251	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.930	0.983	22.322	0.233	0.233	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.045	-0.020	24.659	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.036	-0.006	19.752	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.004	-0.008	17.279	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.008	0.023	20.545	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.851	0.896	22.321	0.312	0.312	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.830	-0.910	22.544	-0.321	-0.321	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.023	0.014	17.003	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.019	-0.021	19.881	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.018	0.012	19.383	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.851	0.926	15.667	0.949	0.949	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.020	0.007	20.802	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.030	-0.026	19.935	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.949	-0.980	20.599	-0.382	-0.382	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.002	0.015	22.452	0.037	0.037	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.034	-0.021	21.035	0.025	0.025	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.013	0.004	17.295	-0.064	-0.064	0.000	0.000	0.000	0.000

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