FMO DATABASE

FMODB ID: Z69LN

Calculation Name: 2CB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q03988

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3677528.932902
FMO2-HF: Nuclear repulsion	3574050.370315
FMO2-HF: Total energy	-103478.562587
FMO2-MP2: Total energy	-103784.011549

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:33:ASN)

Summations of interaction energy for fragment #1(A:33:ASN)

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.
-7.306	-3.013	0.626	-2.126	-2.792	-0.001

Interaction energy analysis for fragmet #1(A:33:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.029

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	35	PRO	0	-0.001	0.025	3.865	-3.145	-1.615	0.012	-0.934	-0.608	0.003
4	A	36	LYS	1	0.922	0.953	5.879	1.711	1.711	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.795	-0.863	8.796	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	38	ASN	0	-0.025	-0.040	11.073	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	39	THR	0	0.038	-0.008	13.245	0.043	0.043	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.047	-0.038	10.314	0.002	0.002	0.000	0.000	0.000	0.000
9	A	41	ILE	0	0.001	0.001	12.892	0.029	0.029	0.000	0.000	0.000	0.000
10	A	42	GLN	0	0.022	0.003	15.573	0.010	0.010	0.000	0.000	0.000	0.000
11	A	43	ALA	0	-0.017	0.005	18.270	0.000	0.000	0.000	0.000	0.000	0.000
12	A	44	ALA	0	-0.011	0.003	18.931	0.002	0.002	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.036	0.015	20.911	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.053	-0.012	21.304	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.047	-0.005	21.097	0.032	0.032	0.000	0.000	0.000	0.000
16	A	48	TRP	0	0.027	0.016	19.180	0.018	0.018	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.016	0.000	16.530	0.039	0.039	0.000	0.000	0.000	0.000
18	A	50	MET	0	-0.041	-0.007	16.119	0.048	0.048	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.872	-0.918	16.126	0.181	0.181	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.088	-0.031	14.426	0.052	0.052	0.000	0.000	0.000	0.000
21	A	53	SER	0	0.033	0.024	11.118	0.207	0.207	0.000	0.000	0.000	0.000
22	A	54	SER	0	0.059	0.018	7.987	0.042	0.042	0.000	0.000	0.000	0.000
23	A	55	LEU	0	0.001	0.004	8.173	0.633	0.633	0.000	0.000	0.000	0.000
24	A	56	LEU	0	0.012	0.003	10.444	0.218	0.218	0.000	0.000	0.000	0.000
25	A	57	TYR	0	0.075	0.026	2.614	-4.721	-2.670	0.608	-1.009	-1.650	-0.003
26	A	58	GLN	0	-0.024	0.000	4.746	2.324	2.487	-0.001	-0.002	-0.160	0.000
27	A	59	LEU	0	-0.039	-0.015	7.417	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	60	ILE	0	0.004	0.005	9.829	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	61	SER	0	-0.009	-0.025	5.847	-0.289	-0.289	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.066	-0.032	7.794	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.905	0.969	9.782	-1.055	-1.055	0.000	0.000	0.000	0.000
32	A	64	ILE	0	-0.006	-0.004	9.306	-0.284	-0.284	0.000	0.000	0.000	0.000
33	A	65	PRO	0	-0.007	0.004	9.947	0.158	0.158	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.073	0.022	8.890	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	67	PHE	0	-0.004	-0.006	9.994	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.015	-0.010	12.306	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	69	SER	0	-0.003	-0.015	7.988	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.031	-0.010	7.277	0.004	0.004	0.000	0.000	0.000	0.000
39	A	71	ASN	0	-0.052	-0.039	5.094	0.124	0.124	0.000	0.000	0.000	0.000
40	A	72	GLY	0	0.013	0.030	3.695	-1.859	-1.375	0.008	-0.176	-0.316	-0.001
41	A	73	LEU	0	-0.037	-0.026	4.747	0.118	0.183	-0.001	-0.005	-0.058	0.000
42	A	74	HIS	0	0.004	-0.003	5.273	-0.814	-0.814	0.000	0.000	0.000	0.000
43	A	75	MET	0	-0.030	-0.011	6.748	0.374	0.374	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.897	0.965	9.644	0.088	0.088	0.000	0.000	0.000	0.000
45	A	77	GLU	-1	-0.881	-0.932	10.865	-0.499	-0.499	0.000	0.000	0.000	0.000
46	A	78	GLN	0	-0.030	-0.020	14.007	0.050	0.050	0.000	0.000	0.000	0.000
47	A	79	THR	0	0.031	0.028	15.869	0.018	0.018	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.050	-0.026	17.834	0.027	0.027	0.000	0.000	0.000	0.000
49	A	81	ASP	-1	-0.751	-0.840	19.605	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.011	-0.014	19.976	0.001	0.001	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.135	-0.080	21.572	0.002	0.002	0.000	0.000	0.000	0.000
52	A	84	THR	0	-0.034	-0.045	25.110	0.009	0.009	0.000	0.000	0.000	0.000
53	A	85	GLY	0	-0.014	0.013	22.729	0.008	0.008	0.000	0.000	0.000	0.000
54	A	86	GLN	0	-0.032	-0.024	23.353	0.011	0.011	0.000	0.000	0.000	0.000
55	A	87	ILE	0	-0.009	0.004	21.690	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	88	GLN	0	-0.035	-0.013	21.453	0.006	0.006	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.042	-0.032	23.390	0.004	0.004	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.748	-0.848	23.827	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	91	ASN	0	0.030	-0.007	25.321	0.004	0.004	0.000	0.000	0.000	0.000
60	A	92	GLU	-1	-0.881	-0.916	19.664	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	93	HIS	1	0.836	0.895	18.083	0.143	0.143	0.000	0.000	0.000	0.000
62	A	94	ARG	1	0.816	0.906	21.928	0.037	0.037	0.000	0.000	0.000	0.000
63	A	95	LEU	0	-0.053	-0.018	19.740	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.007	-0.012	24.019	0.005	0.005	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.771	0.869	24.854	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	98	TRP	0	-0.014	-0.010	27.347	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	99	ASP	-1	-0.731	-0.860	29.761	0.077	0.077	0.000	0.000	0.000	0.000
68	A	100	ARG	1	0.815	0.882	31.951	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	101	ARG	1	0.788	0.891	28.743	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	102	PRO	0	0.022	0.036	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	103	PRO	0	0.089	0.026	35.881	0.004	0.004	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.080	-0.049	36.599	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.880	-0.911	34.468	0.071	0.071	0.000	0.000	0.000	0.000
74	A	106	ILE	0	0.029	0.006	30.469	0.002	0.002	0.000	0.000	0.000	0.000
75	A	107	PHE	0	-0.056	-0.037	31.808	0.000	0.000	0.000	0.000	0.000	0.000
76	A	108	LEU	0	-0.015	0.003	33.911	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.052	-0.046	31.658	0.003	0.003	0.000	0.000	0.000	0.000
78	A	110	GLY	0	-0.005	0.001	28.351	0.007	0.007	0.000	0.000	0.000	0.000
79	A	111	PHE	0	-0.047	-0.036	25.337	0.002	0.002	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.023	0.010	25.151	0.011	0.011	0.000	0.000	0.000	0.000
81	A	113	PRO	0	-0.001	-0.004	22.144	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	114	ARG	1	0.832	0.919	24.607	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	115	VAL	0	-0.023	0.015	22.986	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	116	THR	0	0.050	0.003	23.774	0.012	0.012	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.015	0.001	24.917	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	118	GLN	0	0.023	0.001	20.416	0.026	0.026	0.000	0.000	0.000	0.000
87	A	119	ASN	0	-0.005	-0.009	20.533	0.002	0.002	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.019	-0.004	16.258	0.031	0.031	0.000	0.000	0.000	0.000
89	A	121	SER	0	0.026	0.020	16.834	0.062	0.062	0.000	0.000	0.000	0.000
90	A	122	PRO	0	-0.054	-0.026	15.607	0.012	0.012	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.054	-0.024	17.076	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.798	-0.916	18.721	0.409	0.409	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.852	-0.926	19.709	0.357	0.357	0.000	0.000	0.000	0.000
94	A	126	THR	0	0.010	-0.003	14.566	0.015	0.015	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.024	0.014	14.753	0.109	0.109	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.030	0.013	11.863	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	129	LEU	0	0.000	-0.004	13.732	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	130	ASN	0	-0.038	-0.037	16.589	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	131	TYR	0	-0.004	0.006	18.326	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	132	LEU	0	0.024	0.011	15.814	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.928	0.960	19.840	-0.179	-0.179	0.000	0.000	0.000	0.000
102	A	134	THR	0	-0.072	-0.065	22.245	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	135	ASN	0	0.026	0.037	23.438	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	136	SER	0	0.018	0.020	22.390	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	137	PRO	0	-0.015	-0.023	23.506	0.002	0.002	0.000	0.000	0.000	0.000
106	A	138	SER	0	0.017	0.015	19.642	0.025	0.025	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.023	0.008	16.100	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	140	PHE	0	-0.033	-0.018	14.311	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	141	VAL	0	0.018	0.033	19.441	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	142	SER	0	0.000	-0.013	20.192	0.000	0.000	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.013	-0.015	20.282	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.012	-0.004	21.367	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	145	ARG	1	0.857	0.918	18.688	0.126	0.126	0.000	0.000	0.000	0.000
114	A	146	ALA	0	0.012	0.020	23.163	0.007	0.007	0.000	0.000	0.000	0.000
115	A	147	ARG	1	0.862	0.923	25.561	0.024	0.024	0.000	0.000	0.000	0.000
116	A	148	TYR	0	0.006	-0.017	27.035	0.006	0.006	0.000	0.000	0.000	0.000
117	A	149	ASN	0	0.036	0.022	29.249	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	150	ASN	0	0.026	-0.016	30.385	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.076	-0.019	31.922	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	152	GLY	0	0.024	0.018	30.937	0.000	0.000	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.026	-0.010	31.975	0.002	0.002	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.764	-0.854	31.228	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.052	-0.028	30.035	0.003	0.003	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.014	-0.017	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.015	0.030	28.509	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	158	TRP	0	0.051	0.043	26.503	0.001	0.001	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.063	-0.045	28.469	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.037	0.024	30.999	0.001	0.001	0.000	0.000	0.000	0.000
129	A	161	HIS	0	-0.046	-0.053	32.374	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.057	-0.027	35.195	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.010	0.002	35.047	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	ASN	0	0.030	-0.007	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.073	-0.028	40.061	0.001	0.001	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.035	-0.006	40.589	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.010	0.017	39.984	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.033	0.001	33.631	0.004	0.004	0.000	0.000	0.000	0.000
137	A	169	TYR	0	-0.027	-0.025	34.500	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.828	0.919	31.162	0.010	0.010	0.000	0.000	0.000	0.000
139	A	171	TYR	0	-0.019	-0.045	29.413	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	172	GLU	-1	-0.743	-0.828	28.637	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	173	ILE	0	-0.026	-0.031	23.479	0.005	0.005	0.000	0.000	0.000	0.000
142	A	174	PHE	0	-0.022	0.002	23.627	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.027	0.010	20.872	0.009	0.009	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.004	0.010	18.170	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.005	-0.004	14.443	0.027	0.027	0.000	0.000	0.000	0.000
146	A	178	GLY	0	0.027	0.003	14.482	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.050	-0.046	9.962	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.858	-0.938	11.454	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	181	ILE	0	0.010	0.013	11.995	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.017	-0.025	13.514	0.009	0.009	0.000	0.000	0.000	0.000
151	A	183	ALA	0	-0.031	0.009	11.434	0.010	0.010	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.009	-0.009	8.983	-0.169	-0.169	0.000	0.000	0.000	0.000
153	A	185	PHE	0	-0.031	-0.008	9.723	0.045	0.045	0.000	0.000	0.000	0.000
154	A	186	SER	0	0.002	0.008	12.374	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	187	ARG	1	1.018	0.985	14.319	0.095	0.095	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.033	-0.007	17.918	0.004	0.004	0.000	0.000	0.000	0.000
157	A	189	HIS	0	-0.053	-0.028	15.096	0.009	0.009	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.009	0.011	16.079	0.058	0.058	0.000	0.000	0.000	0.000
159	A	191	PRO	0	-0.071	-0.046	17.236	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	192	PHE	0	0.017	0.007	20.112	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	193	PRO	0	0.000	0.010	19.688	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	194	ASN	0	0.009	-0.010	20.846	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.792	-0.881	22.228	0.052	0.052	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.967	-0.969	19.929	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	197	GLN	0	0.023	0.009	18.554	0.005	0.005	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.026	0.001	15.807	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	199	THR	0	-0.011	-0.001	15.311	0.021	0.021	0.000	0.000	0.000	0.000
168	A	200	PHE	0	0.020	0.000	15.548	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	201	PRO	0	-0.016	0.002	13.555	0.020	0.020	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.045	0.000	16.762	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	203	GLY	0	0.000	0.001	19.836	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	204	ILE	0	-0.068	-0.032	20.956	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.806	0.907	22.303	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.096	0.034	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.801	-0.881	26.680	0.031	0.031	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.014	-0.007	23.492	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.039	-0.011	26.497	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.846	0.916	28.923	0.027	0.027	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.012	-0.028	31.281	0.001	0.001	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.013	0.007	32.345	0.001	0.001	0.000	0.000	0.000	0.000
181	A	213	TYR	0	-0.072	-0.034	34.531	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.734	-0.844	36.595	0.025	0.025	0.000	0.000	0.000	0.000
183	A	215	TYR	0	-0.002	-0.021	35.703	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	216	HIS	0	-0.026	-0.035	40.378	0.003	0.003	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.059	-0.043	43.195	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	GLY	0	0.031	0.031	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.919	-0.977	41.376	0.004	0.004	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.056	-0.018	38.820	0.002	0.002	0.000	0.000	0.000	0.000
189	A	221	VAL	0	-0.005	-0.004	42.031	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.777	0.872	41.932	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.037	0.000	37.897	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	TRP	0	-0.029	-0.022	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.012	-0.020	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	226	ASN	0	0.061	0.024	31.840	0.003	0.003	0.000	0.000	0.000	0.000
195	A	227	PRO	0	-0.033	-0.033	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	228	ASN	0	-0.050	-0.025	34.038	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	229	PHE	0	-0.020	0.006	27.507	0.000	0.000	0.000	0.000	0.000	0.000
198	A	230	ILE	0	0.016	-0.013	26.354	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	231	ASN	0	0.006	0.025	29.352	0.000	0.000	0.000	0.000	0.000	0.000
200	A	232	PRO	0	0.079	0.020	31.175	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.086	-0.040	33.643	0.000	0.000	0.000	0.000	0.000	0.000
202	A	234	THR	0	0.016	0.006	30.852	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	LEU	0	-0.022	0.001	34.141	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	ASN	0	-0.059	-0.039	36.121	0.004	0.004	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.884	-0.937	33.828	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	238	VAL	0	-0.074	-0.019	34.037	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	SER	0	0.009	-0.001	35.069	0.002	0.002	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.030	0.013	37.205	0.003	0.003	0.000	0.000	0.000	0.000
209	A	241	PRO	0	0.019	0.025	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.016	-0.001	42.753	0.000	0.000	0.000	0.000	0.000	0.000
211	A	243	ASN	0	-0.063	-0.048	45.832	0.001	0.001	0.000	0.000	0.000	0.000
212	A	244	ILE	0	0.041	0.043	42.887	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	SER	0	-0.011	-0.002	45.340	0.000	0.000	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.955	0.976	39.659	0.010	0.010	0.000	0.000	0.000	0.000
215	A	247	VAL	0	-0.025	-0.009	42.200	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.014	-0.001	39.910	0.000	0.000	0.000	0.000	0.000	0.000
217	A	249	TRP	0	-0.017	-0.017	36.902	0.000	0.000	0.000	0.000	0.000	0.000
218	A	250	HIS	0	-0.033	-0.028	40.466	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	251	GLU	-1	-0.844	-0.941	39.420	0.040	0.040	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.076	-0.034	41.293	0.000	0.000	0.000	0.000	0.000	0.000
221	A	253	HIS	0	0.061	0.066	42.781	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	SER	0	0.041	0.010	44.526	0.002	0.002	0.000	0.000	0.000	0.000
223	A	255	GLU	-1	-0.892	-0.940	45.790	0.016	0.016	0.000	0.000	0.000	0.000
224	A	256	GLY	0	0.012	0.014	41.841	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	0.003	-0.008	40.781	0.002	0.002	0.000	0.000	0.000	0.000
226	A	258	ASN	0	-0.057	-0.016	42.616	0.003	0.003	0.000	0.000	0.000	0.000
227	A	259	MET	0	0.073	0.039	36.802	0.001	0.001	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.735	-0.859	40.333	0.039	0.039	0.000	0.000	0.000	0.000
229	A	261	SER	0	-0.106	-0.056	42.206	0.005	0.005	0.000	0.000	0.000	0.000
230	A	270	TYR	0	0.034	0.005	33.621	0.000	0.000	0.000	0.000	0.000	0.000
231	A	271	ASN	0	-0.002	-0.004	29.005	0.010	0.010	0.000	0.000	0.000	0.000
232	A	272	GLN	0	-0.016	-0.016	27.070	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	273	ASP	-1	-0.768	-0.888	26.103	0.113	0.113	0.000	0.000	0.000	0.000
234	A	274	PHE	0	-0.055	-0.014	28.127	0.001	0.001	0.000	0.000	0.000	0.000
235	A	275	ASP	-1	-0.766	-0.882	30.295	0.051	0.051	0.000	0.000	0.000	0.000
236	A	276	MET	0	-0.015	0.015	24.492	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	277	PHE	0	-0.012	0.009	24.581	0.012	0.012	0.000	0.000	0.000	0.000
238	A	278	ALA	0	0.063	0.023	23.658	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.054	-0.030	25.749	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	280	ASN	0	-0.071	-0.035	28.841	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	281	GLY	0	0.076	0.019	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.943	-0.938	29.090	0.021	0.021	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.029	-0.005	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	284	PRO	0	0.013	0.030	30.430	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	285	ASN	0	-0.020	-0.018	33.602	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	286	ASN	0	0.016	0.006	31.358	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	287	ASN	0	0.019	0.013	34.089	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	288	LEU	0	0.027	0.008	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	289	LEU	0	-0.024	0.010	33.623	0.003	0.003	0.000	0.000	0.000	0.000
250	A	290	ASN	0	-0.020	-0.026	36.961	0.001	0.001	0.000	0.000	0.000	0.000
251	A	291	ASN	0	-0.014	0.002	40.144	0.002	0.002	0.000	0.000	0.000	0.000
252	A	292	ASN	0	0.031	0.001	41.192	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	293	SER	0	0.065	0.052	41.445	0.002	0.002	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.036	-0.019	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.082	-0.045	36.503	0.001	0.001	0.000	0.000	0.000	0.000
256	A	296	VAL	0	0.042	0.033	36.431	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	297	ILE	0	-0.014	-0.012	39.098	0.000	0.000	0.000	0.000	0.000	0.000
258	A	298	GLN	0	-0.007	0.007	42.455	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASN)