FMO DATABASE

FMODB ID: M31NZ

Calculation Name: 3QJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QJL

Chain ID: A

ChEMBL ID:

UniProt ID: O58088

Base Structure: X-ray

Registration Date: 2023-06-19

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3219024.436911
FMO2-HF: Nuclear repulsion	3123157.994776
FMO2-HF: Total energy	-95866.442135
FMO2-MP2: Total energy	-96148.71733

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-45.571	-36.151	30.246	-14.535	-25.134	-0.015

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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	2	ARG	1	0.876	0.950	2.139	-26.808	-21.817	7.667	-5.112	-7.546	0.016
4	A	3	ILE	0	0.004	0.007	3.896	-0.839	-0.669	0.006	-0.057	-0.119	0.000
5	A	4	GLU	-1	-0.913	-0.975	7.669	1.483	1.483	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.025	0.021	10.901	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.888	0.941	13.763	-0.537	-0.537	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.017	-0.001	17.120	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.063	0.019	19.918	0.004	0.004	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.023	-0.015	23.631	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.003	0.003	26.129	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.918	0.966	29.099	-0.173	-0.173	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.853	-0.926	31.244	0.172	0.172	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.080	-0.041	32.684	0.001	0.001	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.039	0.038	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.012	-0.024	28.681	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.004	0.005	21.274	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.048	0.031	25.761	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.009	-0.018	24.681	0.028	0.028	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.040	-0.004	23.378	0.019	0.019	0.000	0.000	0.000	0.000
21	A	20	TYR	0	0.126	0.063	17.787	0.021	0.021	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.071	-0.023	17.431	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.070	0.021	19.208	0.012	0.012	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.812	-0.900	21.419	0.211	0.211	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.007	0.001	16.243	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.007	0.002	16.167	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.050	-0.025	17.767	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	27	GLN	0	0.091	0.046	20.063	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.020	0.011	13.508	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.064	-0.018	17.439	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.932	-0.966	18.551	0.130	0.130	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.879	0.947	18.671	-0.253	-0.253	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.026	-0.011	14.781	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.066	-0.036	18.035	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.042	-0.010	21.013	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.035	-0.005	19.241	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.871	-0.937	16.665	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.037	0.020	18.754	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.105	-0.057	19.085	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.115	0.048	13.219	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.001	0.016	15.887	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.922	0.946	17.812	0.036	0.036	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.006	-0.001	12.964	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.020	-0.008	12.317	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.023	0.008	14.882	0.036	0.036	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.035	-0.005	16.034	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.027	-0.031	16.777	0.029	0.029	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.005	0.011	15.510	0.020	0.020	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.028	0.009	13.149	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	49	PHE	0	0.093	0.039	10.554	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.031	0.000	8.108	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.048	-0.015	7.952	0.098	0.098	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.004	0.010	8.665	0.246	0.246	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.023	-0.039	10.204	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.916	0.961	11.753	-0.643	-0.643	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.074	0.058	14.441	0.145	0.145	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.091	-0.043	13.892	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.076	0.043	16.894	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.918	0.953	14.836	-0.763	-0.763	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.905	0.952	20.957	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.962	0.993	22.211	-0.337	-0.337	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.979	1.000	26.485	-0.179	-0.179	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.023	-0.016	26.372	0.015	0.015	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.038	0.032	30.198	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.027	-0.023	31.885	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.876	-0.938	32.715	0.115	0.115	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.885	0.961	32.431	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.012	-0.004	28.605	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.083	-0.050	23.180	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.839	-0.931	27.063	0.184	0.184	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.035	-0.020	24.072	0.018	0.018	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.013	-0.014	26.596	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.107	-0.061	23.280	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.833	-0.901	25.195	0.256	0.256	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.912	-0.952	20.081	0.475	0.475	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.059	-0.034	19.298	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.002	-0.003	14.334	0.008	0.008	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.008	0.005	12.683	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.062	-0.025	8.074	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.050	0.020	7.755	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.068	-0.068	3.413	3.372	4.441	0.295	-0.453	-0.910	-0.002
82	A	81	SER	0	0.068	0.016	3.078	-0.395	-0.033	0.011	-0.090	-0.284	0.000
83	A	82	SER	0	0.028	0.034	2.743	-4.541	-2.577	0.222	-0.972	-1.215	-0.008
84	A	83	ASN	0	-0.002	0.012	3.808	0.231	0.411	-0.002	0.016	-0.195	0.000
85	A	84	GLU	-1	-0.892	-0.961	4.936	-0.359	-0.359	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.817	-0.916	6.569	0.089	0.089	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.083	-0.039	8.761	0.147	0.147	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.061	-0.035	4.984	0.239	0.239	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.964	0.992	8.353	0.218	0.218	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.004	-0.011	11.358	0.077	0.077	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.033	-0.002	9.746	0.066	0.066	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.029	-0.019	11.684	0.053	0.053	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.880	-0.936	13.335	0.119	0.119	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.010	0.013	16.316	0.006	0.006	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.048	-0.038	14.898	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.956	-0.977	17.288	0.255	0.255	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.880	0.953	19.037	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.004	0.018	21.126	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.021	0.011	20.751	0.022	0.022	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.887	-0.961	21.755	0.206	0.206	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.020	-0.022	17.617	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.912	0.970	23.223	-0.176	-0.176	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.002	-0.007	20.895	0.007	0.007	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.009	-0.008	25.365	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.919	-0.973	28.811	0.142	0.142	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.102	-0.027	25.765	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.001	-0.015	26.693	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.052	-0.043	22.283	0.006	0.006	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.025	0.007	23.501	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.080	-0.022	17.273	0.029	0.029	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.027	0.022	19.407	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.904	-0.964	17.289	0.423	0.423	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.031	0.020	12.013	0.097	0.097	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.908	0.949	11.741	-0.976	-0.976	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.008	0.021	8.092	0.227	0.227	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.038	-0.035	6.620	-0.156	-0.156	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.947	0.984	6.531	0.059	0.059	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.016	-0.007	2.474	-2.054	-1.776	5.228	-1.834	-3.673	0.017
119	A	118	LYS	1	0.823	0.911	5.388	-1.711	-1.611	-0.001	-0.004	-0.095	0.000
120	A	119	GLU	-1	-0.861	-0.924	5.478	-2.538	-2.538	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.062	-0.032	5.441	0.241	0.241	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.037	0.009	8.447	0.223	0.223	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.939	0.969	11.815	0.537	0.537	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.932	-0.956	14.386	-0.426	-0.426	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.016	0.009	9.781	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.040	0.016	11.895	0.091	0.091	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.036	0.018	6.110	0.144	0.144	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.038	-0.008	10.493	0.052	0.052	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.092	-0.004	10.496	0.133	0.133	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.009	-0.043	8.309	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.001	-0.008	11.682	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.028	-0.004	13.672	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.068	0.036	12.374	0.028	0.028	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.003	0.005	15.639	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.018	0.008	18.115	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.880	0.933	20.399	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.029	0.030	23.750	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.056	0.036	26.934	0.015	0.015	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.896	0.956	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.042	0.020	33.390	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.904	-0.974	35.021	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.003	0.007	37.945	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.013	-0.002	41.398	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	143	LYN	0	0.052	0.042	37.072	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.027	0.014	34.126	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.873	0.934	32.761	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.022	-0.020	27.379	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.011	-0.010	28.785	0.011	0.011	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.793	-0.888	24.209	0.054	0.054	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.018	-0.001	23.301	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.063	-0.041	22.165	0.019	0.019	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.033	0.004	19.749	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	152	HIS	1	0.892	0.952	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.887	-0.946	25.498	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.900	-0.953	26.229	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.027	0.010	27.014	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	156	PHE	0	0.005	0.011	18.253	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.020	0.018	17.878	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.818	-0.890	21.217	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.908	0.946	22.176	0.097	0.097	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.024	-0.026	15.214	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	ARG	1	0.928	0.971	17.851	0.270	0.270	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.876	0.909	18.529	0.146	0.146	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.045	-0.010	16.788	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.024	0.016	11.399	0.050	0.050	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.013	0.018	15.151	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.016	-0.007	16.884	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.785	0.863	10.946	0.198	0.198	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.019	-0.005	10.133	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	169	SER	0	0.018	-0.004	13.212	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.995	-0.993	15.596	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.045	-0.041	9.648	0.016	0.016	0.000	0.000	0.000	0.000
173	A	172	MET	0	-0.056	-0.034	6.588	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.001	0.029	11.819	0.027	0.027	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.959	-0.974	13.989	-0.550	-0.550	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.003	-0.019	15.501	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	176	PRO	0	-0.034	-0.004	13.962	0.010	0.010	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.914	0.944	15.629	0.609	0.609	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.832	-0.918	16.386	-0.541	-0.541	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.906	0.937	16.198	0.317	0.317	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.904	-0.927	18.282	-0.342	-0.342	0.000	0.000	0.000	0.000
182	A	181	PHE	0	-0.009	-0.015	15.743	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.036	-0.014	17.610	0.081	0.081	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.006	-0.019	15.196	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.887	-0.934	17.488	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.022	-0.037	18.622	0.009	0.009	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.002	0.019	17.587	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.959	0.983	19.244	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.022	0.000	19.400	0.015	0.015	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.958	0.987	20.956	-0.180	-0.180	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.024	0.037	21.469	0.015	0.015	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.024	-0.023	20.385	0.016	0.016	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.920	0.958	23.483	-0.132	-0.132	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.005	-0.003	19.921	0.010	0.010	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.009	0.000	24.168	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.000	-0.005	21.699	0.021	0.021	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.046	0.024	24.435	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.021	0.008	26.872	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.038	-0.013	26.906	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.004	-0.025	26.992	0.015	0.015	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.035	-0.012	21.386	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.929	0.970	23.862	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.050	0.031	19.959	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.022	-0.013	18.215	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.059	-0.045	17.047	0.047	0.047	0.000	0.000	0.000	0.000
206	A	205	MET	0	0.006	-0.013	15.673	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.007	-0.015	14.881	0.070	0.070	0.000	0.000	0.000	0.000
208	A	207	PHE	0	-0.015	-0.022	11.482	0.004	0.004	0.000	0.000	0.000	0.000
209	A	208	ARG	1	1.021	1.021	14.071	0.244	0.244	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.059	-0.031	12.096	0.063	0.063	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.079	0.026	14.114	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.000	-0.003	16.171	0.028	0.028	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.035	0.024	13.747	-0.185	-0.185	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.846	-0.956	11.280	-1.156	-1.156	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.813	-0.903	9.474	-1.397	-1.397	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.014	-0.001	9.307	-0.296	-0.296	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.020	0.000	9.058	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.986	0.984	4.417	2.790	2.981	-0.001	-0.008	-0.181	0.000
219	A	218	PHE	0	0.019	0.022	5.012	-0.645	-0.596	-0.001	-0.002	-0.046	0.000
220	A	219	GLY	0	0.016	-0.003	7.451	0.414	0.414	0.000	0.000	0.000	0.000
221	A	220	TYR	0	-0.113	-0.053	2.870	-0.779	1.309	1.373	-0.736	-2.726	-0.008
222	A	221	GLU	-1	-0.918	-0.972	2.183	-9.168	-11.580	15.440	-5.329	-7.699	-0.030
223	A	222	ASN	0	0.064	0.038	4.248	0.841	1.231	0.009	0.046	-0.445	0.000
224	A	223	GLY	0	0.025	0.023	7.269	0.072	0.072	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.007	-0.023	8.151	-0.350	-0.350	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.034	-0.026	11.636	0.121	0.121	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.852	-0.949	15.217	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.937	0.956	16.776	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	228	THR	0	0.035	0.038	11.633	0.020	0.020	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.089	0.047	12.894	0.132	0.132	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.035	-0.030	13.888	0.014	0.014	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.009	0.012	13.599	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	232	PHE	0	-0.135	-0.073	14.259	0.026	0.026	0.000	0.000	0.000	0.000
234	A	233	GLY	0	0.072	0.029	12.208	0.028	0.028	0.000	0.000	0.000	0.000
235	A	234	MET	0	0.024	0.052	5.761	-0.305	-0.305	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.018	0.025	6.542	-0.270	-0.270	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.945	0.966	6.165	0.044	0.044	0.000	0.000	0.000	0.000
238	A	237	LEU	0	0.018	0.025	6.428	-0.197	-0.197	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.069	-0.046	8.091	0.271	0.271	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.916	-0.946	11.798	-0.168	-0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)