FMO DATABASE

FMODB ID: 3J39L

Calculation Name: 1ZBP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBP

Chain ID: A

ChEMBL ID:

UniProt ID: Q87HD3

Base Structure: X-ray

Registration Date: 2023-09-20

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3504407.422992
FMO2-HF: Nuclear repulsion	3400706.072229
FMO2-HF: Total energy	-103701.350763
FMO2-MP2: Total energy	-104005.165519

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-13.53	-6.399	7.263	-5.364	-9.029	0.004

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.001

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	4	TRP	0	0.132	0.047	2.499	-7.155	-0.866	2.041	-3.279	-5.051	-0.012
4	A	5	LYS	1	0.926	0.969	2.037	-3.502	-3.171	5.212	-2.075	-3.467	0.016
5	A	6	ASN	0	-0.043	-0.027	3.845	-1.279	-0.824	0.011	-0.007	-0.459	0.000
6	A	7	ALA	0	0.062	0.033	6.132	-0.244	-0.244	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.050	0.026	7.151	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.066	-0.023	7.987	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.938	-0.956	10.229	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.058	-0.046	12.380	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.035	-0.004	11.615	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.001	0.007	11.194	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.008	-0.004	12.112	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.021	0.007	9.892	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.040	-0.024	7.901	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.018	0.012	8.144	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.841	-0.920	10.651	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.084	-0.034	5.677	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.045	-0.017	5.517	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.010	0.008	8.004	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.896	-0.973	10.049	-0.223	-0.223	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.046	-0.008	6.174	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.012	-0.005	8.178	0.071	0.071	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.855	0.929	10.944	0.259	0.259	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.022	-0.003	10.303	0.044	0.044	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.010	-0.010	9.843	0.067	0.067	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.010	0.022	11.492	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.901	0.937	13.952	0.090	0.090	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.845	-0.917	8.741	-0.251	-0.251	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.038	0.020	11.191	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.040	0.013	7.268	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.018	0.006	4.698	-0.282	-0.226	-0.001	-0.003	-0.052	0.000
33	A	34	ARG	1	0.912	0.949	7.722	0.220	0.220	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.004	-0.002	10.671	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.012	-0.007	7.029	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.036	-0.022	9.048	0.062	0.062	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.018	0.006	10.662	0.077	0.077	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.860	-0.948	11.118	-0.253	-0.253	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.012	-0.024	7.558	0.045	0.045	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.016	0.004	12.213	0.035	0.035	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.054	-0.021	15.291	0.031	0.031	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.046	-0.013	12.972	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.884	-0.949	15.965	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.072	0.046	17.649	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.895	-0.940	18.856	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.016	-0.029	19.904	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.932	-0.956	22.188	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.960	0.992	17.311	0.164	0.164	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.029	0.003	17.829	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.794	-0.893	18.822	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.966	-0.975	20.985	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.067	-0.050	15.678	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.002	0.013	18.123	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.034	-0.011	19.594	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.088	-0.046	18.967	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.028	0.001	16.031	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.009	0.030	18.177	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.913	0.950	21.513	0.085	0.085	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.108	-0.060	17.107	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.006	0.012	14.667	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.002	0.023	19.307	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.904	-0.962	19.040	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.043	-0.029	15.350	0.010	0.010	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.011	0.007	19.894	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.009	-0.010	22.445	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.090	0.043	19.399	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.019	0.011	19.233	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.039	-0.034	20.157	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.041	0.026	21.978	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.046	0.006	17.098	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.832	0.913	20.994	0.081	0.081	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.018	-0.001	23.591	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.010	-0.003	22.075	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.025	0.016	20.719	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.929	0.976	23.364	0.050	0.050	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.010	0.000	26.828	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.024	0.000	24.014	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.049	-0.018	25.908	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.003	-0.005	27.549	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.818	0.895	25.238	0.050	0.050	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.922	0.967	25.110	0.075	0.075	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.875	-0.942	29.196	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.004	-0.030	32.430	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.067	-0.006	31.928	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.035	-0.029	33.007	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.003	0.011	36.488	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.034	-0.019	37.123	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.004	-0.006	34.598	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.005	-0.003	34.301	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.023	-0.004	35.870	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.865	0.944	37.371	0.020	0.020	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.007	0.009	38.438	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.025	-0.039	40.882	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.028	0.017	42.678	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.880	-0.952	45.916	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.011	0.022	47.692	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.935	-0.990	47.140	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.929	-0.968	48.020	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.018	0.006	44.107	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.032	-0.027	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.989	0.990	43.326	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.020	0.015	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.024	0.003	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.030	-0.004	40.176	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.022	-0.022	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.042	0.035	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.024	0.000	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.034	-0.019	39.013	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.015	-0.006	41.516	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.012	0.002	37.038	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.054	-0.011	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.094	-0.045	39.245	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.004	-0.011	40.005	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.828	-0.898	42.806	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.009	-0.049	40.410	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.899	-0.948	44.814	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.025	-0.001	46.782	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.055	-0.013	42.020	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.011	-0.004	44.254	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.948	-0.959	46.001	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.059	-0.034	44.764	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.001	-0.001	42.812	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.033	0.020	44.114	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.020	-0.007	47.191	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.051	-0.035	42.159	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.835	-0.918	43.819	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.995	-0.975	45.301	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.082	-0.050	47.474	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.720	0.878	41.472	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.008	-0.008	45.587	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.953	-0.967	44.859	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.917	0.959	42.817	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.026	0.029	42.924	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.015	-0.020	38.945	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.024	-0.010	39.621	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.020	0.003	35.106	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.002	-0.018	31.184	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.956	-0.986	34.842	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.038	0.006	38.043	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.058	-0.030	39.850	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.028	0.009	37.788	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.005	-0.020	42.445	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.770	-0.891	42.950	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.020	0.000	36.719	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.915	0.978	37.997	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.792	-0.873	32.044	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.013	-0.014	33.524	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.805	-0.902	32.655	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.770	-0.891	34.707	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.762	0.910	32.079	0.033	0.033	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.090	-0.059	30.883	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.083	0.035	35.525	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.046	0.015	37.536	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.073	-0.016	36.215	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.053	0.039	32.151	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.762	-0.859	29.277	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.018	0.005	29.155	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.028	-0.006	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.037	0.006	27.981	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.104	0.031	28.014	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.063	-0.034	28.726	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.011	0.000	28.450	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.097	-0.037	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.015	-0.009	30.285	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.018	-0.014	31.610	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.019	0.012	33.038	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.007	-0.014	35.382	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.025	0.043	36.879	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.077	0.020	36.102	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.025	-0.012	38.569	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.025	-0.011	40.510	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.051	-0.005	35.208	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.006	-0.018	39.211	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.021	-0.026	36.617	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.028	-0.016	30.721	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.907	-0.943	28.988	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.038	-0.028	24.997	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.963	0.996	23.528	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.002	-0.012	20.585	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.030	-0.013	16.693	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.091	-0.047	16.217	0.017	0.017	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.003	-0.006	12.824	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.012	0.006	7.637	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.037	0.067	12.013	0.029	0.029	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.856	-0.922	14.894	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.079	-0.077	14.726	0.018	0.018	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.053	0.021	17.085	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.018	-0.004	19.009	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.888	0.949	19.853	0.012	0.012	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.015	0.000	20.816	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.014	-0.018	24.018	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.829	-0.908	27.580	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.051	-0.043	30.731	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.851	-0.926	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.023	-0.007	36.371	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.796	-0.900	39.216	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.047	-0.035	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.133	-0.073	36.150	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.022	0.015	39.158	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.924	-0.967	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.049	-0.030	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.938	-0.959	28.985	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.047	-0.026	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.060	-0.018	21.290	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.038	0.031	25.256	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.083	-0.027	23.579	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.014	-0.018	21.867	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.001	0.008	21.627	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	TYR	0	0.003	-0.024	24.014	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.047	-0.024	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.824	-0.911	26.909	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.123	-0.060	23.086	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.913	-0.956	23.589	-0.070	-0.070	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.007	0.010	21.780	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.765	-0.925	16.156	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.029	-0.012	17.292	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.041	0.029	19.105	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.896	0.971	18.139	0.091	0.091	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.068	-0.049	12.806	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.002	0.012	16.829	0.006	0.006	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.798	0.890	11.699	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.921	-0.969	19.736	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.032	-0.021	23.305	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.965	-0.972	26.588	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.018	-0.011	28.961	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.917	0.969	29.959	0.036	0.036	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.025	-0.026	34.196	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.032	-0.017	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.040	-0.008	39.349	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.902	-0.959	42.524	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.820	0.918	43.887	0.019	0.019	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.965	-0.981	43.203	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.057	0.046	39.030	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.050	-0.052	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.010	0.005	33.064	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.057	0.022	30.589	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.086	-0.048	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.040	0.011	23.261	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.059	-0.015	22.130	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.871	0.949	24.431	0.032	0.032	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.032	-0.011	27.766	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	TRP	0	-0.023	-0.018	30.438	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.030	0.023	33.567	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.004	-0.007	35.554	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.016	-0.027	38.219	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.952	-0.970	41.473	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.093	-0.032	34.928	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.014	0.011	33.949	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.021	-0.023	30.848	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.024	0.030	26.597	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.053	0.008	25.263	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.053	-0.039	22.953	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.926	-0.948	24.831	0.009	0.009	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.050	-0.019	27.600	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.039	-0.011	27.281	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.023	-0.009	29.387	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.036	-0.006	32.669	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.019	-0.003	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.014	0.036	39.137	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.044	-0.019	41.912	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.898	0.953	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.917	-0.957	47.744	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.058	-0.046	50.928	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.020	-0.015	53.176	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.024	0.004	48.685	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.995	-0.985	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)