FMO DATABASE

FMODB ID: QVM3Y

Calculation Name: 2CC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q59517

Base Structure: X-ray

Registration Date: 2023-09-23

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3383021.18555
FMO2-HF: Nuclear repulsion	3283521.226903
FMO2-HF: Total energy	-99499.958648
FMO2-MP2: Total energy	-99787.905994

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-10.198	-9.716	9.452	-4.667	-5.267	-0.026

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.008

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	29	ILE	0	0.014	-0.002	2.566	-1.495	0.983	0.283	-1.227	-1.534	0.002
4	A	30	ASP	-1	-0.905	-0.969	2.021	-3.696	-5.900	9.145	-3.486	-3.455	-0.028
5	A	31	ASP	-1	-0.910	-0.948	3.640	-4.522	-4.314	0.024	0.046	-0.278	0.000
6	A	32	GLN	0	-0.051	-0.038	6.295	0.794	0.794	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.023	0.009	6.176	0.498	0.498	0.000	0.000	0.000	0.000
8	A	34	ALA	0	0.031	0.030	8.131	0.343	0.343	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.884	-0.945	10.055	-0.637	-0.637	0.000	0.000	0.000	0.000
10	A	36	LEU	0	-0.014	-0.012	11.511	0.198	0.198	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.761	-0.849	12.009	-0.806	-0.806	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.861	0.932	14.144	0.814	0.814	0.000	0.000	0.000	0.000
13	A	39	ARG	1	0.664	0.813	15.886	0.637	0.637	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.815	-0.902	17.350	-0.410	-0.410	0.000	0.000	0.000	0.000
15	A	41	ASN	0	-0.047	-0.005	18.549	0.033	0.033	0.000	0.000	0.000	0.000
16	A	42	VAL	0	-0.003	0.004	15.585	0.053	0.053	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.031	-0.008	14.949	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.007	-0.019	11.348	0.085	0.085	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.036	0.013	12.040	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.040	-0.031	8.278	0.040	0.040	0.000	0.000	0.000	0.000
21	A	47	TYR	0	0.007	-0.009	10.899	0.049	0.049	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.015	0.014	10.645	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.023	-0.007	11.245	0.091	0.091	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.023	-0.032	13.722	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.036	-0.040	15.585	0.041	0.041	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.036	-0.008	18.744	0.013	0.013	0.000	0.000	0.000	0.000
27	A	53	SER	0	0.008	0.004	14.818	0.017	0.017	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.014	0.015	15.791	0.043	0.043	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.897	0.948	5.787	-1.358	-1.358	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.970	1.001	7.075	-1.053	-1.053	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.048	-0.032	5.459	0.376	0.376	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.039	-0.018	6.401	0.029	0.029	0.000	0.000	0.000	0.000
33	A	59	HIS	0	0.080	0.044	6.230	-0.400	-0.400	0.000	0.000	0.000	0.000
34	A	61	ARG	1	0.819	0.883	8.294	0.881	0.881	0.000	0.000	0.000	0.000
35	A	62	PRO	0	0.000	-0.008	9.550	0.052	0.052	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.888	-0.955	12.476	0.096	0.096	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.904	-0.939	13.226	-0.436	-0.436	0.000	0.000	0.000	0.000
38	A	65	MET	0	-0.034	-0.008	16.212	0.016	0.016	0.000	0.000	0.000	0.000
39	A	66	PHE	0	0.011	0.006	15.024	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.033	0.013	20.669	0.026	0.026	0.000	0.000	0.000	0.000
41	A	68	MET	0	-0.001	0.000	23.231	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	69	CYS	0	0.029	0.041	24.444	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	70	SER	0	0.028	-0.001	27.293	0.011	0.011	0.000	0.000	0.000	0.000
44	A	71	THR	0	-0.005	0.013	22.621	0.013	0.013	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.056	0.038	25.919	0.014	0.014	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.816	0.904	28.333	0.087	0.087	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.049	0.038	28.074	0.006	0.006	0.000	0.000	0.000	0.000
48	A	75	TYR	0	-0.053	-0.089	24.198	0.009	0.009	0.000	0.000	0.000	0.000
49	A	76	VAL	0	-0.012	0.010	29.904	0.006	0.006	0.000	0.000	0.000	0.000
50	A	77	ALA	0	0.020	0.002	32.567	0.005	0.005	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.008	0.008	30.676	0.005	0.005	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.942	0.972	32.827	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	80	VAL	0	0.012	0.004	35.172	0.003	0.003	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.005	-0.004	34.316	0.002	0.002	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.029	-0.002	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.057	-0.016	37.513	0.002	0.002	0.000	0.000	0.000	0.000
57	A	84	ALA	0	0.001	-0.005	40.604	0.001	0.001	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.867	-0.904	37.505	0.026	0.026	0.000	0.000	0.000	0.000
59	A	86	HIS	0	-0.077	-0.046	38.906	0.004	0.004	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.021	-0.002	43.868	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	GLU	-1	-1.002	-0.986	43.382	0.005	0.005	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.058	-0.029	41.327	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	90	SER	0	0.001	-0.018	45.310	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.030	-0.008	40.090	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.878	-0.916	43.994	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	93	ASN	0	0.010	0.004	46.611	0.000	0.000	0.000	0.000	0.000	0.000
67	A	94	ARG	1	0.906	0.960	47.060	0.015	0.015	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.007	0.001	45.017	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.004	-0.005	48.132	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	97	VAL	0	-0.036	-0.024	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.849	-0.925	48.159	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.010	-0.014	48.012	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.931	-0.955	48.454	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	101	ALA	0	-0.094	-0.041	45.458	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.042	-0.015	43.928	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	103	VAL	0	-0.017	0.012	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.057	0.013	38.269	0.000	0.000	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.024	-0.008	34.066	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	106	SER	0	0.030	0.039	37.270	0.000	0.000	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.014	0.007	37.582	0.003	0.003	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.039	-0.030	39.284	0.003	0.003	0.000	0.000	0.000	0.000
82	A	109	THR	0	-0.001	-0.041	41.163	0.003	0.003	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.883	-0.943	42.520	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	111	ALA	0	-0.063	-0.021	45.226	0.002	0.002	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.885	0.939	46.840	0.030	0.030	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.046	0.030	48.219	0.002	0.002	0.000	0.000	0.000	0.000
87	A	114	GLY	0	-0.023	-0.009	49.417	0.001	0.001	0.000	0.000	0.000	0.000
88	A	115	ALA	0	-0.040	-0.019	51.081	0.002	0.002	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.928	-0.975	49.690	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	117	MET	0	-0.072	-0.025	42.289	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	118	THR	0	-0.004	-0.001	45.203	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.055	0.015	42.158	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.021	0.013	40.482	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.854	-0.927	39.980	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.018	0.000	40.309	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	123	CYS	0	-0.033	-0.002	36.401	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	124	GLN	0	-0.002	-0.010	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.005	0.013	35.927	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	126	ALA	0	-0.019	-0.011	34.279	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.011	-0.019	30.271	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	128	GLN	0	0.023	0.003	31.050	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	129	ARG	1	0.938	0.954	32.872	0.061	0.061	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.011	0.015	31.039	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.773	-0.858	32.924	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	132	ASN	0	0.027	-0.013	34.378	0.003	0.003	0.000	0.000	0.000	0.000
106	A	133	THR	0	0.011	0.000	36.797	0.003	0.003	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.021	0.002	37.925	0.004	0.004	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.006	0.009	34.970	0.004	0.004	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.027	0.012	36.844	0.003	0.003	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.019	0.012	39.352	0.004	0.004	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.020	-0.014	37.016	0.004	0.004	0.000	0.000	0.000	0.000
112	A	139	LEU	0	0.006	0.005	34.748	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.919	0.959	38.655	0.029	0.029	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.046	0.001	41.711	0.003	0.003	0.000	0.000	0.000	0.000
115	A	142	ILE	0	-0.021	-0.012	35.628	0.003	0.003	0.000	0.000	0.000	0.000
116	A	143	GLY	0	0.014	0.009	39.800	0.003	0.003	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.053	-0.026	38.772	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	PRO	0	0.021	-0.005	34.520	0.003	0.003	0.000	0.000	0.000	0.000
119	A	146	ALA	0	0.029	0.009	33.937	0.001	0.001	0.000	0.000	0.000	0.000
120	A	147	ALA	0	0.032	0.022	34.874	0.005	0.005	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.013	0.017	30.314	0.004	0.004	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.016	-0.012	29.842	0.001	0.001	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.010	0.001	30.589	0.006	0.006	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.034	0.018	29.022	0.007	0.007	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.019	0.029	26.762	0.007	0.007	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.822	0.904	26.879	0.007	0.007	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.098	-0.060	28.925	0.010	0.010	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.022	-0.015	26.171	0.008	0.008	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.018	0.011	24.806	0.008	0.008	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.729	-0.766	23.119	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.950	-0.993	22.971	0.075	0.075	0.000	0.000	0.000	0.000
132	A	159	ARG	1	0.868	0.927	19.054	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.039	-0.041	23.259	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.813	0.901	25.250	0.066	0.066	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.007	0.020	28.411	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.834	-0.920	30.865	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	164	ARG	1	0.776	0.843	30.974	0.091	0.091	0.000	0.000	0.000	0.000
138	A	165	TRP	0	-0.005	-0.004	34.804	0.003	0.003	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.808	-0.903	32.961	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.051	0.011	35.261	0.005	0.005	0.000	0.000	0.000	0.000
141	A	168	GLU	-1	-0.902	-0.972	34.483	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.075	-0.030	30.089	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	170	ASN	0	-0.066	-0.043	29.495	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	171	SER	0	0.051	0.039	29.727	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.012	0.006	25.695	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.019	0.031	26.485	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.024	0.005	24.255	0.002	0.002	0.000	0.000	0.000	0.000
148	A	175	GLY	0	-0.020	-0.006	24.082	0.010	0.010	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.816	-0.889	25.388	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	177	PRO	0	0.008	0.002	25.799	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.801	0.888	26.876	0.089	0.089	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.719	-0.828	28.105	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.028	-0.017	23.188	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	181	SER	0	0.052	-0.001	21.953	0.018	0.018	0.000	0.000	0.000	0.000
155	A	182	THR	0	-0.020	0.002	16.878	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	183	PRO	0	0.022	0.022	13.929	0.031	0.031	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.009	0.001	14.452	0.028	0.028	0.000	0.000	0.000	0.000
158	A	185	ALA	0	-0.078	-0.029	16.069	0.026	0.026	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.083	0.029	19.560	0.014	0.014	0.000	0.000	0.000	0.000
160	A	187	ALA	0	-0.020	0.002	16.556	0.008	0.008	0.000	0.000	0.000	0.000
161	A	188	VAL	0	-0.007	0.004	18.672	0.015	0.015	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.062	0.035	20.739	0.006	0.006	0.000	0.000	0.000	0.000
163	A	190	TYR	0	-0.012	-0.059	21.441	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.956	0.983	20.324	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.057	-0.031	22.548	0.005	0.005	0.000	0.000	0.000	0.000
166	A	193	ILE	0	-0.023	-0.019	25.642	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	LEU	0	0.030	0.013	24.367	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	195	ALA	0	-0.096	-0.046	23.762	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	GLY	0	-0.081	-0.033	25.900	0.016	0.016	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.877	-0.934	27.081	0.074	0.074	0.000	0.000	0.000	0.000
171	A	198	ALA	0	-0.054	-0.009	29.459	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.021	0.000	31.166	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.018	-0.019	33.295	0.006	0.006	0.000	0.000	0.000	0.000
174	A	201	PRO	0	0.029	-0.018	33.433	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	202	PRO	0	-0.009	-0.016	34.265	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	GLN	0	0.046	0.031	36.403	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.899	0.960	28.731	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	205	GLY	0	-0.019	-0.008	31.715	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	206	LEU	0	0.034	0.029	33.472	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	207	LEU	0	0.007	0.001	29.290	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.860	-0.927	28.011	0.001	0.001	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-0.886	-0.939	30.324	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	210	TRP	0	-0.030	-0.034	33.153	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	211	MET	0	-0.051	-0.009	25.962	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.840	0.925	28.589	0.003	0.003	0.000	0.000	0.000	0.000
186	A	213	ALA	0	-0.040	-0.009	29.925	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	214	ASN	0	-0.076	-0.051	26.934	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.062	-0.037	30.939	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.057	-0.025	28.763	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.035	-0.006	23.820	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.004	-0.010	21.619	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	221	MET	0	-0.007	-0.002	18.619	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	222	ARG	1	0.847	0.930	20.517	0.079	0.079	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.009	-0.004	22.867	0.006	0.006	0.000	0.000	0.000	0.000
195	A	224	GLY	0	-0.011	0.007	19.024	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.060	-0.029	18.838	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	226	PRO	0	-0.020	0.000	19.734	0.000	0.000	0.000	0.000	0.000	0.000
198	A	227	GLU	-1	-0.882	-0.957	22.823	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.038	-0.019	25.979	0.007	0.007	0.000	0.000	0.000	0.000
200	A	229	TRP	0	-0.017	-0.001	19.168	0.011	0.011	0.000	0.000	0.000	0.000
201	A	230	THR	0	-0.001	0.001	24.807	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.049	-0.042	22.251	0.001	0.001	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.035	0.037	24.515	0.003	0.003	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.758	-0.875	22.779	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	234	LYS	1	0.813	0.907	24.048	0.096	0.096	0.000	0.000	0.000	0.000
206	A	235	THR	0	0.033	0.030	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.068	-0.050	24.245	0.020	0.020	0.000	0.000	0.000	0.000
208	A	237	SER	0	-0.016	-0.008	24.513	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	238	GLY	0	0.013	0.001	26.386	0.016	0.016	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.866	-0.915	27.505	-0.149	-0.149	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.088	-0.057	25.130	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	242	GLY	0	0.098	0.059	24.157	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.047	-0.028	22.445	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	244	THR	0	-0.039	-0.019	21.148	0.029	0.029	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.039	-0.042	20.156	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.736	-0.906	19.702	-0.135	-0.135	0.000	0.000	0.000	0.000
217	A	247	ALA	0	-0.005	0.025	19.106	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	248	GLY	0	0.034	0.009	19.860	0.010	0.010	0.000	0.000	0.000	0.000
219	A	249	ILE	0	-0.056	-0.019	19.875	0.005	0.005	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.037	0.016	19.230	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	251	PHE	0	-0.056	-0.040	21.196	0.023	0.023	0.000	0.000	0.000	0.000
222	A	252	GLY	0	0.047	-0.008	22.930	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	254	PRO	0	-0.014	0.000	23.607	0.006	0.006	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.937	-0.968	24.621	0.022	0.022	0.000	0.000	0.000	0.000
225	A	256	GLY	0	-0.015	-0.007	25.501	0.014	0.014	0.000	0.000	0.000	0.000
226	A	257	GLN	0	0.007	0.025	20.173	0.003	0.003	0.000	0.000	0.000	0.000
227	A	258	ARG	1	0.967	0.978	20.619	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	259	LEU	0	0.002	0.014	15.368	0.031	0.031	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.014	0.017	16.760	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	261	LEU	0	-0.011	-0.018	14.253	0.002	0.002	0.000	0.000	0.000	0.000
231	A	262	VAL	0	0.017	0.021	15.077	0.009	0.009	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.052	-0.024	13.973	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	264	MET	0	0.003	0.021	15.801	0.042	0.042	0.000	0.000	0.000	0.000
234	A	265	THR	0	0.001	0.016	15.570	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.872	0.934	17.913	0.290	0.290	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.077	0.038	19.358	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	268	GLN	0	-0.092	-0.060	16.750	0.042	0.042	0.000	0.000	0.000	0.000
238	A	269	ALA	0	-0.031	-0.006	20.987	0.022	0.022	0.000	0.000	0.000	0.000
239	A	270	HIS	0	-0.003	-0.024	24.721	0.019	0.019	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.879	-0.943	27.323	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	272	PRO	0	-0.019	-0.027	28.265	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.951	0.983	29.961	0.140	0.140	0.000	0.000	0.000	0.000
243	A	274	ALA	0	0.017	0.028	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.935	-0.963	26.019	-0.186	-0.186	0.000	0.000	0.000	0.000
245	A	276	ASN	0	-0.066	-0.040	24.745	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.022	-0.004	19.418	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.900	0.934	20.708	0.145	0.145	0.000	0.000	0.000	0.000
248	A	279	PRO	0	-0.013	-0.005	21.628	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	280	LEU	0	0.042	0.030	15.116	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	281	ILE	0	0.038	0.026	16.740	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.023	0.023	17.078	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	283	GLU	-1	-0.794	-0.892	15.111	-0.520	-0.520	0.000	0.000	0.000	0.000
253	A	284	LEU	0	-0.010	-0.027	12.170	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	285	THR	0	-0.049	-0.028	12.932	0.001	0.001	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.003	0.001	14.666	0.025	0.025	0.000	0.000	0.000	0.000
256	A	287	LEU	0	-0.046	-0.013	9.180	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	288	VAL	0	0.000	-0.013	8.665	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.005	0.009	10.618	0.107	0.107	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.019	0.002	12.076	0.087	0.087	0.000	0.000	0.000	0.000
260	A	291	SER	0	-0.061	-0.021	7.847	0.004	0.004	0.000	0.000	0.000	0.000
261	A	292	LEU	0	-0.041	-0.021	9.850	0.184	0.184	0.000	0.000	0.000	0.000
262	A	293	LEU	0	-0.031	0.024	12.098	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)