FMO DATABASE

FMODB ID: 1458Z

Calculation Name: 1CFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CFR

Chain ID: A

ChEMBL ID:

UniProt ID: P56200

Base Structure: X-ray

Registration Date: 2023-03-13

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3950265.981732
FMO2-HF: Nuclear repulsion	3838913.258989
FMO2-HF: Total energy	-111352.722744
FMO2-MP2: Total energy	-111679.100941

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.
-2.105	1.531	3.646	-2.187	-5.094	0.002

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 : -0.011 / q_NPA : -0.002

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	-0.001	0.004	3.882	0.298	2.551	-0.014	-1.161	-1.078	0.004
4	A	4	ILE	0	-0.032	-0.009	6.143	0.863	0.863	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.067	0.027	6.701	-0.368	-0.368	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.816	0.916	8.653	0.469	0.469	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.038	-0.039	11.890	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.062	0.032	13.897	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.873	-0.908	16.601	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.004	-0.001	19.634	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.062	-0.065	17.728	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.905	0.963	17.109	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.013	-0.005	10.930	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.021	-0.007	10.558	0.060	0.060	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.021	0.003	10.434	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.045	-0.021	5.194	0.627	0.627	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.020	-0.060	7.533	0.209	0.209	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.067	0.035	7.709	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	0.003	2.232	-1.308	-0.617	3.478	-0.864	-3.305	-0.002
20	A	20	ALA	0	0.003	-0.004	5.664	-0.588	-0.583	-0.001	-0.007	0.003	0.000
21	A	21	PHE	0	-0.007	-0.001	8.201	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.014	0.007	6.948	-0.114	-0.114	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.005	0.010	6.060	-0.199	-0.199	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.010	0.003	8.092	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.011	-0.009	11.648	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.031	-0.028	10.373	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.063	-0.019	11.511	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.053	-0.019	15.211	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.747	-0.838	17.984	0.058	0.058	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.006	-0.004	16.831	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.054	-0.036	20.641	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.069	-0.052	24.009	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.080	-0.040	20.458	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.826	-0.875	22.761	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.061	0.001	21.685	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.056	-0.040	21.620	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.901	0.944	22.510	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.011	0.020	16.922	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.040	-0.022	17.513	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.035	-0.032	18.490	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.040	0.024	17.992	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.016	0.010	12.001	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.821	0.908	14.313	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.865	-0.933	16.377	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.021	-0.001	9.055	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.007	-0.001	9.839	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.060	-0.042	13.257	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.833	-0.900	15.274	-0.629	-0.629	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.794	-0.874	9.592	-1.510	-1.510	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.013	-0.021	13.029	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.074	-0.028	14.864	0.048	0.048	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.755	0.842	11.743	1.045	1.045	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	0.009	10.479	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.007	0.020	14.121	0.070	0.070	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.037	0.021	15.882	0.057	0.057	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.839	0.896	16.825	0.267	0.267	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.050	0.041	13.505	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.022	-0.015	17.395	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.797	-0.906	19.085	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	0.014	21.254	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.004	0.005	15.616	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.074	0.034	15.850	0.049	0.049	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.086	-0.052	18.104	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.862	0.915	14.515	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.029	-0.004	13.304	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.009	-0.015	15.974	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.003	0.019	18.757	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.692	-0.806	14.574	0.384	0.384	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.010	-0.015	12.076	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.036	-0.035	16.307	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.884	-0.949	18.565	0.261	0.261	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.041	-0.042	11.554	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.039	-0.011	16.988	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.001	-0.003	19.072	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.014	0.003	19.878	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.003	-0.006	14.462	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.698	0.789	18.882	-0.127	-0.127	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.012	-0.012	22.228	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.014	-0.003	20.008	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.786	-0.880	20.377	0.153	0.153	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.032	0.017	23.133	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.018	-0.014	24.691	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.014	-0.005	21.268	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.842	-0.890	25.825	0.092	0.092	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.031	-0.001	28.502	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.907	30.842	0.096	0.096	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.007	0.007	30.659	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.041	-0.021	32.288	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.000	0.001	31.807	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.030	0.026	24.071	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	0.000	25.238	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.006	0.006	23.033	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.853	0.932	17.497	-0.379	-0.379	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.033	-0.009	22.073	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.001	0.016	20.273	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.026	-0.009	19.696	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.051	0.019	23.351	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.074	-0.033	23.333	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.027	-0.017	22.325	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.007	0.006	24.144	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.777	-0.859	26.171	0.127	0.127	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.032	0.019	28.844	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.024	-0.013	29.707	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.054	-0.035	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.028	0.013	26.566	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.052	-0.023	30.496	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.871	0.940	33.863	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.024	-0.042	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.081	-0.038	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.008	0.016	38.114	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.009	-0.019	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.849	-0.935	37.224	0.098	0.098	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.022	-0.016	39.613	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.004	-0.009	37.341	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.000	0.011	33.677	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.749	-0.839	39.149	0.069	0.069	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.034	-0.011	41.985	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.823	0.889	34.240	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.017	0.009	41.085	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.898	0.921	42.922	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.007	0.008	42.825	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.024	-0.013	41.764	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.035	-0.023	43.766	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.082	-0.045	47.019	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.065	-0.032	45.454	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.015	0.001	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.004	-0.006	38.587	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.030	0.014	38.326	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.001	0.000	33.231	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.007	0.003	32.943	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.057	-0.061	29.668	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.024	-0.029	25.737	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.001	0.005	27.094	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.787	-0.877	23.642	0.168	0.168	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.012	0.001	21.088	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.013	0.005	25.942	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.043	-0.018	27.670	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.023	0.008	27.474	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.784	-0.873	30.804	0.097	0.097	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.014	0.015	28.650	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.826	0.876	32.038	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.026	-0.002	34.626	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.780	0.852	26.751	-0.162	-0.162	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.844	0.918	29.071	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.827	-0.928	28.247	0.112	0.112	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.847	-0.869	25.927	0.171	0.171	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.025	0.008	24.276	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.818	0.888	23.418	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.059	-0.040	23.712	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.085	-0.032	19.572	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.002	-0.004	18.784	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.838	0.908	19.584	-0.153	-0.153	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.877	-0.926	16.275	0.166	0.166	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.028	-0.007	15.554	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.022	0.002	16.163	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.031	-0.036	15.849	0.054	0.054	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.020	-0.011	15.907	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.007	0.015	14.616	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.005	0.021	10.986	0.096	0.096	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.038	0.010	8.557	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.025	-0.002	3.385	-0.795	-0.108	0.183	-0.155	-0.714	0.000
162	A	162	SER	0	0.019	0.008	6.955	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.019	0.021	9.158	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.019	-0.008	9.823	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.025	-0.025	8.840	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.926	11.476	0.303	0.303	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.016	0.000	14.575	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.822	-0.895	14.326	0.494	0.494	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.089	-0.067	14.207	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.068	0.053	17.360	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.000	-0.014	19.147	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.877	0.932	17.283	-0.413	-0.413	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.027	0.001	22.051	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.032	-0.024	24.115	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.025	0.011	24.452	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.810	-0.866	28.418	0.121	0.121	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.046	-0.020	30.168	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.006	0.001	32.250	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.824	-0.935	34.434	0.093	0.093	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.031	-0.019	37.334	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.869	-0.964	38.919	0.084	0.084	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.066	-0.013	34.797	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.015	0.014	31.861	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.863	0.938	34.261	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.038	-0.037	33.848	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.042	0.021	30.327	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.015	-0.011	27.717	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.004	0.001	27.428	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.022	-0.014	23.696	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.834	0.894	24.834	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.053	0.036	22.022	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.009	0.015	25.236	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.050	0.036	28.641	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.877	0.922	28.094	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.031	-0.001	33.389	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.766	-0.864	30.687	0.051	0.051	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.884	0.938	25.551	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.828	0.902	31.872	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.021	0.014	35.343	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.012	-0.014	29.431	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.042	0.027	29.819	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.015	0.013	33.663	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.001	0.007	35.492	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.720	-0.805	30.382	0.126	0.126	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.036	0.011	34.799	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.041	-0.044	36.594	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.024	-0.001	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.021	0.010	32.952	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.796	0.889	37.028	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	0.025	40.438	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.009	-0.015	36.477	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.055	0.024	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.009	-0.008	40.890	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.004	0.022	42.867	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.001	-0.001	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.000	0.001	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.065	-0.043	45.598	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.743	0.860	44.780	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.015	-0.020	43.941	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.036	-0.009	47.212	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.019	0.006	46.021	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.027	-0.002	48.908	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.080	-0.041	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.049	0.045	44.510	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.025	41.510	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.030	0.004	42.916	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.002	0.012	36.959	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.839	0.913	37.153	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.026	-0.043	31.517	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.009	-0.010	32.579	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.026	0.018	31.355	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.014	0.003	28.277	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.021	0.016	27.806	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.031	-0.021	24.849	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.036	-0.028	27.999	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.007	0.004	31.618	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.043	0.017	34.701	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.023	-0.002	38.387	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.004	-0.005	39.709	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.782	-0.881	35.971	0.034	0.034	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.013	0.006	38.208	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.010	-0.003	40.324	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.015	0.004	40.265	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.015	-0.013	34.804	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.840	0.908	38.738	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.014	0.032	41.493	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.005	0.006	43.283	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.017	0.005	42.735	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.023	-0.014	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	HIS	0	0.048	0.031	43.705	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.018	0.013	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.054	-0.012	47.325	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.063	-0.038	50.515	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.792	-0.882	51.511	0.044	0.044	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.045	-0.020	53.408	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.870	0.932	54.638	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.036	-0.017	50.265	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.001	-0.005	49.840	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.000	-0.010	49.056	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.046	0.031	43.465	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.036	-0.016	42.766	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.011	0.001	39.431	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.005	0.019	35.482	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.819	-0.877	38.000	0.062	0.062	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.829	-0.899	37.158	0.054	0.054	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.004	-0.019	34.269	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.026	0.014	31.802	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.803	0.896	30.634	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.020	-0.001	26.047	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.026	-0.041	26.090	0.009	0.009	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.023	0.009	25.175	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.109	0.052	23.096	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.077	0.036	25.454	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.775	-0.838	28.398	0.046	0.046	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.006	0.009	24.311	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.754	-0.841	27.471	0.096	0.096	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.057	-0.027	29.771	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	CYS	0	-0.072	-0.023	30.325	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.030	0.007	26.948	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.021	-0.032	31.570	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.121	-0.056	34.562	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.009	-0.005	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.038	0.001	30.319	0.000	0.000	0.000	0.000	0.000	0.000

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