FMO DATABASE

FMODB ID: ZN2KN

Calculation Name: 1RP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RP3

Chain ID: A

ChEMBL ID:

UniProt ID: O67268

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2942989.457804
FMO2-HF: Nuclear repulsion	2849067.676519
FMO2-HF: Total energy	-93921.781285
FMO2-MP2: Total energy	-94202.444333

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.
-2.022	0.335	1.225	-1.457	-2.126	-0.002

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 : 0.000 / q_NPA : -0.009

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	LYS	1	1.022	1.000	2.969	-1.340	0.886	1.226	-1.450	-2.002	-0.002
4	A	3	ASN	0	0.035	0.014	5.258	1.308	1.439	-0.001	-0.007	-0.124	0.000
5	A	4	PRO	0	0.038	-0.005	7.553	0.030	0.030	0.000	0.000	0.000	0.000
6	A	5	TYR	0	0.039	0.035	11.045	0.146	0.146	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.014	-0.006	8.058	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.008	0.007	9.042	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.020	-0.004	10.910	0.111	0.111	0.000	0.000	0.000	0.000
10	A	9	ILE	0	0.048	0.023	12.875	0.127	0.127	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.931	-0.965	9.564	-2.061	-2.061	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.817	0.895	12.927	0.753	0.753	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.940	-0.977	15.631	-0.620	-0.620	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.889	-0.938	15.758	-0.734	-0.734	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.041	-0.016	14.870	0.109	0.109	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.027	-0.023	18.040	0.096	0.096	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.018	-0.023	21.000	0.073	0.073	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.929	0.978	18.819	0.618	0.618	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.003	-0.018	19.668	0.038	0.038	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.039	0.040	24.259	0.044	0.044	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.020	-0.012	26.296	0.037	0.037	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.003	0.005	25.928	0.030	0.030	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.021	0.012	27.738	0.027	0.027	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.946	0.989	30.355	0.223	0.223	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.007	-0.003	32.345	0.019	0.019	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.006	-0.002	29.730	0.019	0.019	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.037	0.022	33.980	0.014	0.014	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.037	-0.035	36.209	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.002	-0.005	37.040	0.012	0.012	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.002	0.000	35.364	0.009	0.009	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.889	0.921	39.423	0.126	0.126	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.830	0.933	41.785	0.123	0.123	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.019	-0.002	42.040	0.012	0.012	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.029	-0.005	41.047	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.011	0.014	45.406	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.915	-0.971	47.077	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.920	-0.970	47.623	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.012	0.028	42.357	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.733	-0.855	41.936	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.011	-0.011	37.820	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.888	0.921	37.248	0.147	0.147	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.843	-0.896	36.575	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.051	-0.026	36.386	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.003	-0.009	32.210	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.010	-0.008	32.089	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.002	-0.008	31.699	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.013	-0.003	30.676	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.010	-0.004	26.777	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.008	0.005	26.672	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.012	-0.019	26.096	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.025	-0.010	22.641	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.007	-0.003	21.850	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.939	0.969	21.082	0.155	0.155	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.027	-0.005	20.774	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.010	-0.010	16.972	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.796	-0.877	16.397	-0.517	-0.517	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.110	-0.049	15.976	0.032	0.032	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.028	0.026	15.030	0.062	0.062	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.001	-0.023	11.765	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.045	-0.012	11.711	0.030	0.030	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.853	-0.911	8.944	-1.118	-1.118	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.030	-0.031	13.025	0.037	0.037	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.056	0.017	15.121	0.047	0.047	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.950	0.986	18.009	0.119	0.119	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.752	0.851	18.741	0.042	0.042	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.020	0.029	16.896	0.020	0.020	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.936	-0.967	18.964	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.031	-0.020	22.244	0.017	0.017	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.066	0.041	20.199	0.014	0.014	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.026	0.010	19.643	0.017	0.017	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.935	0.955	23.317	0.181	0.181	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.011	0.003	25.867	0.010	0.010	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.908	0.950	22.832	0.170	0.170	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.011	0.016	26.216	0.008	0.008	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.950	0.965	28.710	0.144	0.144	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.018	0.026	30.255	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.048	0.018	29.484	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.028	-0.011	31.457	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.013	-0.024	34.436	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.872	-0.904	32.187	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.006	0.001	35.565	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.004	-0.006	37.433	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.824	0.892	36.945	0.069	0.069	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.105	-0.042	39.431	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.009	0.013	41.395	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.861	-0.932	44.321	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.041	0.009	43.658	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.010	0.028	46.941	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.019	0.002	48.373	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.912	0.920	51.186	0.030	0.030	0.000	0.000	0.000	0.000
91	A	90	GLN	0	0.049	0.011	54.706	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.030	0.024	51.191	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.928	0.960	49.609	0.042	0.042	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.841	-0.878	55.216	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.958	0.963	56.374	0.053	0.053	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.779	-0.863	54.422	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.849	0.920	57.671	0.028	0.028	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.953	0.970	60.703	0.037	0.037	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.031	0.019	58.128	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.930	0.972	56.479	0.034	0.034	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.908	-0.946	62.131	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.002	0.001	64.956	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.029	-0.022	61.950	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.875	-0.958	63.526	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.888	0.944	67.170	0.031	0.031	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.078	-0.059	67.662	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.863	0.942	63.718	0.035	0.035	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.958	-0.969	69.581	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.906	0.959	72.844	0.033	0.033	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.072	-0.037	70.590	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.007	0.025	73.325	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.797	0.888	69.312	0.038	0.038	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.834	-0.924	63.323	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.013	-0.004	65.271	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.037	0.021	64.678	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.698	-0.877	60.150	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.873	-0.957	62.788	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.917	-0.949	65.478	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.022	0.018	62.201	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.004	-0.002	62.980	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.934	0.978	64.472	0.042	0.042	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.907	-0.960	68.199	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.055	-0.014	62.219	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.026	0.009	66.353	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.058	-0.026	60.764	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	SER	0	0.038	0.018	61.101	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.059	0.008	60.738	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.804	-0.876	55.372	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.933	-0.967	56.485	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.011	-0.004	57.148	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.000	-0.019	54.470	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.835	0.922	52.278	0.079	0.079	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.039	-0.032	52.316	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.002	-0.009	53.471	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.788	-0.879	49.039	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.846	0.920	48.729	0.064	0.064	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.021	0.006	49.055	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.016	-0.038	48.698	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.029	0.016	40.419	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.031	-0.034	44.780	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	TYR	0	-0.054	-0.063	45.803	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.012	0.010	41.356	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.011	-0.007	40.244	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.006	-0.006	40.988	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.009	0.012	41.129	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.807	-0.886	34.978	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.929	-0.974	37.016	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.030	0.032	37.475	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.035	-0.029	35.361	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.723	0.839	32.208	0.076	0.076	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.894	-0.941	32.553	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.002	-0.006	33.182	0.005	0.005	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.006	-0.014	29.429	0.005	0.005	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.903	0.961	28.309	0.021	0.021	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.853	-0.909	28.191	0.028	0.028	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.019	-0.017	26.926	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.139	-0.083	24.340	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.882	-0.935	22.893	0.044	0.044	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.034	-0.021	22.887	0.024	0.024	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.027	-0.025	21.005	0.010	0.010	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.029	-0.010	17.887	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.031	-0.008	17.759	0.022	0.022	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.006	0.034	19.463	0.015	0.015	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.027	-0.013	20.838	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.015	-0.028	21.094	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.010	0.007	24.081	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.798	-0.899	24.594	0.112	0.112	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.775	-0.865	23.522	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.828	-0.892	26.581	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.012	-0.011	29.552	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.019	0.008	26.883	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.796	0.879	29.877	0.038	0.038	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.947	0.956	31.644	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.823	-0.891	34.005	0.005	0.005	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.009	0.022	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.029	-0.042	35.138	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.946	-0.977	37.620	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.878	0.952	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.010	-0.008	38.497	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.899	0.949	41.457	0.024	0.024	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.885	-0.935	43.607	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.006	0.013	44.784	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.012	-0.011	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.081	-0.064	47.033	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.932	0.972	49.653	0.007	0.007	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.031	0.000	48.146	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	-0.007	-0.006	52.400	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.828	-0.920	54.422	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.916	0.952	54.865	0.039	0.039	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.786	-0.916	52.513	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.918	0.984	49.498	0.026	0.026	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.009	0.011	49.955	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.002	-0.002	50.804	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.016	-0.010	45.845	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	GLN	0	0.001	0.003	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.035	0.005	46.337	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	ILE	0	-0.015	-0.004	45.199	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.070	-0.053	41.278	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.084	-0.021	41.322	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.890	-0.955	42.689	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-1.014	-0.983	38.780	-0.130	-0.130	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.001	0.013	43.529	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.029	0.000	46.309	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.042	0.009	48.102	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.885	0.930	50.303	0.082	0.082	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.854	-0.935	49.924	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.009	-0.004	50.314	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.030	-0.020	53.076	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.906	0.960	54.401	0.080	0.080	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.013	0.008	52.126	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.087	-0.057	55.044	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.930	-0.939	58.310	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.037	-0.015	58.828	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.010	0.013	60.400	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.042	-0.005	54.721	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	SER	0	-0.021	-0.028	56.337	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.887	0.961	57.930	0.040	0.040	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.017	-0.005	52.886	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.021	-0.017	53.124	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.033	0.026	53.528	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.043	-0.019	54.685	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.885	0.967	45.956	0.074	0.074	0.000	0.000	0.000	0.000
223	A	222	ALA	0	0.027	0.011	50.106	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.780	0.881	51.153	0.031	0.031	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.052	0.021	49.820	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.023	-0.027	45.015	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.883	-0.902	47.153	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.872	0.931	49.123	0.029	0.029	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.014	0.006	44.688	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.870	0.925	44.173	0.025	0.025	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.810	-0.877	45.355	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	231	MET	0	-0.064	-0.041	46.769	0.005	0.005	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.043	-0.024	40.724	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	SER	0	-0.020	0.006	42.471	0.003	0.003	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.095	-0.032	44.176	0.008	0.008	0.000	0.000	0.000	0.000

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