FMO DATABASE

FMODB ID: R5L28

Calculation Name: 3PS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97Y91

Base Structure: X-ray

Registration Date: 2023-03-14

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4042495.006866
FMO2-HF: Nuclear repulsion	3928303.310602
FMO2-HF: Total energy	-114191.696263
FMO2-MP2: Total energy	-114527.076208

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1: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.
-2.125	6.275	1.136	-3.821	-5.717	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.038

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	1	MET	0	-0.064	-0.003	3.653	-0.250	1.424	0.000	-0.701	-0.973	0.000
4	A	2	ILE	0	-0.001	0.001	5.818	0.220	0.220	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.020	-0.018	9.541	0.016	0.016	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.005	0.003	11.962	0.067	0.067	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.027	-0.005	15.741	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.022	0.014	19.051	0.020	0.020	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.799	0.905	22.133	0.058	0.058	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.046	0.006	23.407	0.010	0.010	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.004	0.004	28.196	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	10	VAL	0	0.008	-0.011	30.154	0.005	0.005	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.013	0.001	32.831	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.017	-0.002	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.952	-0.963	37.730	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.027	-0.016	35.686	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.057	-0.019	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.042	-0.015	35.171	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	27	HIS	0	0.013	0.002	34.685	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.931	0.975	27.375	0.103	0.103	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.026	0.009	32.419	0.002	0.002	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.012	-0.008	28.906	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	PRO	0	-0.024	0.000	29.816	0.007	0.007	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.049	0.027	30.497	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.035	-0.029	31.953	0.006	0.006	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.042	0.031	33.687	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.906	0.953	35.397	0.097	0.097	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.005	-0.013	37.608	0.004	0.004	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.026	-0.006	41.311	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.003	0.005	43.960	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.015	0.021	41.619	0.000	0.000	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.012	-0.002	35.167	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.008	0.014	38.479	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.013	0.010	34.666	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.866	0.933	36.068	0.076	0.076	0.000	0.000	0.000	0.000
36	A	44	TYR	0	0.021	0.009	33.412	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.014	0.017	32.104	0.006	0.006	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.067	0.025	32.900	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.034	0.004	27.987	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.030	0.011	26.130	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.019	-0.006	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.108	0.043	21.236	0.008	0.008	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.916	-0.967	21.335	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	52	ALA	0	-0.007	0.004	23.256	0.013	0.013	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.014	0.007	21.243	0.014	0.014	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.026	0.001	19.623	0.015	0.015	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.036	-0.006	20.551	0.013	0.013	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.024	0.013	23.621	0.013	0.013	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.036	-0.045	14.711	0.016	0.016	0.000	0.000	0.000	0.000
50	A	58	GLN	0	0.020	0.002	18.895	0.024	0.024	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.015	0.013	20.784	0.015	0.015	0.000	0.000	0.000	0.000
52	A	60	SER	0	0.031	0.021	21.742	0.014	0.014	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.006	-0.008	16.496	0.017	0.017	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.002	0.003	20.451	0.022	0.022	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.829	-0.875	23.325	0.060	0.060	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.056	-0.030	19.982	0.012	0.012	0.000	0.000	0.000	0.000
57	A	65	ALA	0	-0.014	-0.014	20.696	0.014	0.014	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.919	0.963	22.257	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.917	0.970	25.466	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.921	-0.963	21.700	0.206	0.206	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.014	0.013	23.962	0.016	0.016	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.066	-0.029	18.139	0.012	0.012	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.026	0.003	20.236	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.018	-0.011	21.508	0.008	0.008	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.012	0.012	23.624	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.071	-0.029	25.421	0.005	0.005	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.055	0.025	27.481	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.009	-0.037	22.937	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.040	-0.041	25.577	0.009	0.009	0.000	0.000	0.000	0.000
70	A	78	GLN	0	-0.086	-0.030	27.679	0.007	0.007	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.098	-0.078	26.352	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.892	-0.934	27.758	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.028	-0.032	23.040	0.001	0.001	0.000	0.000	0.000	0.000
74	A	82	ILE	0	-0.007	-0.004	24.406	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.813	0.904	18.667	0.044	0.044	0.000	0.000	0.000	0.000
76	A	84	PHE	0	0.007	-0.012	22.161	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.034	0.019	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	THR	0	0.030	0.006	25.443	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.768	-0.879	28.638	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.963	-0.982	30.604	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.004	0.006	27.865	0.008	0.008	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.000	0.005	24.835	0.010	0.010	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.935	0.970	28.309	0.048	0.048	0.000	0.000	0.000	0.000
84	A	92	ILE	0	-0.045	-0.017	30.927	0.007	0.007	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.824	-0.909	26.395	0.010	0.010	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.003	0.015	27.982	0.009	0.009	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.027	0.002	22.811	0.002	0.002	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.925	0.954	26.769	0.046	0.046	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.858	-0.938	25.524	-0.106	-0.106	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.062	-0.027	22.219	0.005	0.005	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.949	0.978	24.509	0.097	0.097	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.841	-0.931	24.212	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	101	TYR	0	0.010	-0.018	20.834	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.036	-0.009	19.968	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.797	-0.872	20.602	-0.121	-0.121	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.006	0.003	17.997	0.018	0.018	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.877	0.940	9.700	0.570	0.570	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.719	0.846	16.593	0.128	0.128	0.000	0.000	0.000	0.000
99	A	107	PHE	0	0.010	0.003	19.274	0.028	0.028	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.703	-0.814	13.066	-0.265	-0.265	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.028	0.003	14.025	0.046	0.046	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.893	-0.943	16.327	0.011	0.011	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.007	-0.002	18.718	0.025	0.025	0.000	0.000	0.000	0.000
104	A	112	MET	0	-0.073	-0.019	11.361	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.040	-0.023	17.012	0.043	0.043	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.785	0.902	18.971	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.739	-0.883	20.253	0.047	0.047	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.004	0.005	16.058	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	ILE	0	0.000	0.000	16.587	0.020	0.020	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.018	0.021	17.427	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.818	-0.878	12.591	0.358	0.358	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.046	0.011	12.344	0.006	0.006	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.041	0.012	12.998	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.038	-0.009	15.090	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.008	-0.022	15.686	0.015	0.015	0.000	0.000	0.000	0.000
116	A	124	MET	0	-0.029	-0.031	18.126	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.014	-0.008	20.602	0.011	0.011	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.038	-0.016	22.785	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.085	0.027	25.353	0.015	0.015	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.008	0.007	26.637	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.000	0.003	23.057	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.050	-0.015	21.752	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.003	0.008	17.028	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.928	0.963	16.234	0.333	0.333	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.750	0.886	10.065	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	134	THR	0	-0.021	-0.024	10.701	0.069	0.069	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.002	-0.014	12.395	0.078	0.078	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.848	0.924	7.987	-0.169	-0.169	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.009	0.029	9.690	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.843	0.938	8.507	0.622	0.622	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.047	0.022	13.848	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.007	0.007	17.174	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	141	TYR	0	0.001	-0.027	19.215	0.027	0.027	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.032	0.010	22.879	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.020	-0.019	24.986	0.008	0.008	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.027	0.012	27.513	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.004	-0.015	28.313	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.065	-0.036	29.137	0.008	0.008	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.908	0.956	30.801	0.044	0.044	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.035	-0.028	32.146	0.003	0.003	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.915	-0.960	35.333	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.914	-0.957	38.295	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.017	0.000	32.925	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.021	-0.036	36.879	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.074	0.045	39.050	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.023	0.014	36.816	0.003	0.003	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.060	-0.042	34.036	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.854	-0.936	38.061	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.027	0.035	41.342	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	GLN	0	-0.017	-0.006	35.267	0.005	0.005	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.000	-0.015	34.247	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.013	0.004	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.071	-0.029	38.308	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.952	0.974	41.661	0.046	0.046	0.000	0.000	0.000	0.000
155	A	163	PHE	0	0.000	-0.008	36.946	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.030	-0.013	42.783	0.002	0.002	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.020	0.012	54.903	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.052	-0.030	47.241	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.004	-0.001	50.588	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.001	-0.009	47.211	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.036	0.003	41.963	0.000	0.000	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.928	-0.952	44.624	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.011	-0.003	40.025	0.003	0.003	0.000	0.000	0.000	0.000
164	A	180	SER	0	0.026	0.004	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.069	-0.042	36.376	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.074	0.034	34.385	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.023	0.024	30.497	0.001	0.001	0.000	0.000	0.000	0.000
168	A	184	TYR	0	-0.048	-0.033	27.776	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.035	-0.024	23.437	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	PHE	0	-0.005	-0.008	18.881	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	187	SER	0	0.027	0.005	16.699	0.014	0.014	0.000	0.000	0.000	0.000
172	A	188	PHE	0	-0.042	-0.027	13.241	0.007	0.007	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.748	-0.845	7.913	-0.919	-0.919	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.003	0.001	9.231	0.083	0.083	0.000	0.000	0.000	0.000
175	A	191	ASH	0	-0.078	-0.095	5.084	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.861	-0.960	5.858	0.881	0.881	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.752	-0.866	2.434	0.513	4.170	0.974	-2.145	-2.487	-0.011
178	A	194	LEU	0	-0.083	-0.045	3.509	-0.833	0.688	0.113	-0.344	-1.291	0.002
179	A	195	ILE	0	-0.011	0.000	5.853	-0.894	-0.894	0.000	0.000	0.000	0.000
180	A	196	ALA	0	-0.013	-0.021	9.000	0.227	0.227	0.000	0.000	0.000	0.000
181	A	197	VAL	0	-0.048	-0.011	4.853	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	198	PRO	0	-0.011	-0.008	8.096	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	199	SER	0	-0.101	-0.093	8.572	-0.197	-0.197	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.022	0.001	10.097	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	201	PHE	0	0.012	-0.004	12.389	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.006	-0.008	13.547	0.088	0.088	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.911	-0.943	14.262	-0.370	-0.370	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.862	0.933	13.669	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	VAL	0	0.024	0.012	15.234	0.040	0.040	0.000	0.000	0.000	0.000
190	A	206	LYS	1	0.960	0.963	16.536	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	207	GLY	0	0.010	0.002	18.079	0.029	0.029	0.000	0.000	0.000	0.000
192	A	208	GLU	-1	-0.707	-0.862	12.018	-0.178	-0.178	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.924	-0.963	13.701	0.170	0.170	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.827	-0.893	16.003	0.264	0.264	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.003	-0.002	12.546	0.031	0.031	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.882	-0.934	9.895	0.848	0.848	0.000	0.000	0.000	0.000
197	A	213	ARG	1	0.829	0.909	12.776	-0.145	-0.145	0.000	0.000	0.000	0.000
198	A	214	GLN	0	-0.015	-0.018	15.712	0.020	0.020	0.000	0.000	0.000	0.000
199	A	215	LYS	1	0.914	0.970	6.849	-1.378	-1.378	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.040	0.020	12.705	0.032	0.032	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.870	0.923	13.926	-0.307	-0.307	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.807	0.881	13.665	-0.329	-0.329	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.037	0.026	9.318	-0.085	-0.085	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.963	0.989	11.989	-0.407	-0.407	0.000	0.000	0.000	0.000
205	A	221	SER	0	-0.049	-0.035	15.004	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.043	0.028	12.446	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	223	ILE	0	0.020	0.029	11.198	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.906	0.957	14.490	-0.259	-0.259	0.000	0.000	0.000	0.000
209	A	225	ALA	0	-0.017	-0.006	17.173	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	226	LEU	0	-0.030	-0.012	13.524	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.015	0.000	17.975	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.031	-0.004	21.309	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.069	-0.015	18.299	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.028	-0.017	17.510	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	231	SER	0	0.009	0.010	22.026	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	232	GLY	0	-0.045	-0.005	25.349	0.003	0.003	0.000	0.000	0.000	0.000
217	A	241	PHE	0	0.027	-0.010	27.303	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.027	-0.013	24.903	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.005	0.026	29.391	0.005	0.005	0.000	0.000	0.000	0.000
220	A	244	SER	0	0.014	-0.009	31.031	0.003	0.003	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.025	-0.011	27.680	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.958	0.993	30.868	0.015	0.015	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.036	0.021	24.422	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	248	MET	0	-0.063	-0.026	27.866	0.007	0.007	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.036	0.004	25.942	0.003	0.003	0.000	0.000	0.000	0.000
226	A	250	LEU	0	-0.001	0.010	19.814	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.025	0.018	17.546	0.015	0.015	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.008	-0.005	14.287	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	253	THR	0	-0.009	-0.021	11.531	0.052	0.052	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.881	0.947	9.797	-0.389	-0.389	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.025	-0.043	6.737	0.337	0.337	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.780	-0.878	3.675	-0.071	0.357	0.002	-0.135	-0.296	0.000
233	A	257	PHE	0	0.025	0.011	3.291	-0.294	0.728	0.048	-0.491	-0.578	-0.004
234	A	258	PRO	0	0.000	0.004	4.553	0.094	0.192	-0.001	-0.005	-0.092	0.000
235	A	259	PHE	0	-0.003	-0.005	6.935	0.359	0.359	0.000	0.000	0.000	0.000
236	A	260	MET	0	0.039	0.034	10.035	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.014	0.009	13.129	0.042	0.042	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.861	-0.919	16.194	-0.225	-0.225	0.000	0.000	0.000	0.000
239	A	263	PRO	0	0.025	0.024	19.666	0.013	0.013	0.000	0.000	0.000	0.000
240	A	264	ALA	0	0.041	0.021	21.504	0.010	0.010	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.032	-0.013	24.194	0.020	0.020	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.786	-0.905	26.760	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	267	ASP	-1	-0.760	-0.887	27.036	-0.056	-0.056	0.000	0.000	0.000	0.000
244	A	268	ASP	-1	-0.911	-0.943	26.969	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	269	TYR	0	-0.052	-0.025	21.723	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	270	ILE	0	0.040	0.037	21.510	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	271	LYS	1	0.941	0.975	21.355	0.026	0.026	0.000	0.000	0.000	0.000
248	A	272	THR	0	-0.024	-0.023	21.200	0.001	0.001	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.029	-0.026	16.528	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	274	ILE	0	0.018	0.009	17.095	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	275	MET	0	-0.036	0.002	17.938	0.003	0.003	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.820	0.858	14.955	0.306	0.306	0.000	0.000	0.000	0.000
253	A	277	LEU	0	-0.023	0.015	11.805	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	278	GLY	0	0.009	0.002	13.352	0.002	0.002	0.000	0.000	0.000	0.000
255	A	279	LYS	1	0.906	0.943	15.161	0.105	0.105	0.000	0.000	0.000	0.000
256	A	280	ALA	0	0.034	0.016	11.360	0.015	0.015	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.970	1.007	10.209	-0.278	-0.278	0.000	0.000	0.000	0.000
258	A	282	GLY	0	-0.010	0.005	11.180	0.096	0.096	0.000	0.000	0.000	0.000
259	A	283	VAL	0	-0.052	-0.031	12.899	0.032	0.032	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.043	-0.036	7.857	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	285	ASN	0	-0.072	-0.016	8.338	0.066	0.066	0.000	0.000	0.000	0.000
262	A	286	GLY	0	0.013	0.016	7.420	0.225	0.225	0.000	0.000	0.000	0.000
263	A	287	ASN	0	-0.027	-0.036	7.662	-0.201	-0.201	0.000	0.000	0.000	0.000
264	A	288	LEU	0	-0.116	-0.052	7.613	-0.072	-0.072	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.028	-0.009	8.605	-0.230	-0.230	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.889	0.969	11.202	-0.273	-0.273	0.000	0.000	0.000	0.000
267	A	291	ALA	0	0.038	0.007	13.464	-0.084	-0.084	0.000	0.000	0.000	0.000
268	A	292	TYR	0	-0.015	-0.004	14.442	0.050	0.050	0.000	0.000	0.000	0.000
269	A	293	VAL	0	0.022	0.009	18.930	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.016	0.038	22.126	0.017	0.017	0.000	0.000	0.000	0.000
271	A	295	ASN	0	0.007	-0.025	24.773	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.070	-0.027	27.918	0.012	0.012	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.815	-0.907	29.190	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	298	GLY	0	-0.017	0.004	31.847	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	299	ILE	0	-0.026	0.008	26.673	0.001	0.001	0.000	0.000	0.000	0.000
276	A	300	GLU	-1	-0.882	-0.949	29.514	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	301	VAL	0	-0.031	-0.014	23.910	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.024	0.005	24.707	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	303	GLU	-1	-0.900	-0.960	25.962	0.034	0.034	0.000	0.000	0.000	0.000
280	A	304	GLY	0	-0.039	-0.020	23.787	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	VAL	0	-0.028	-0.013	20.013	0.012	0.012	0.000	0.000	0.000	0.000
282	A	306	THR	0	-0.016	-0.015	19.881	0.006	0.006	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.025	0.021	21.807	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.100	-0.052	20.266	0.018	0.018	0.000	0.000	0.000	0.000
285	A	309	SER	0	-0.005	0.003	24.762	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	310	THR	0	0.023	0.010	25.958	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	311	VAL	0	0.026	0.001	21.304	0.005	0.005	0.000	0.000	0.000	0.000
288	A	312	GLU	-1	-0.852	-0.941	21.606	0.075	0.075	0.000	0.000	0.000	0.000
289	A	313	ASP	-1	-0.856	-0.929	22.211	0.119	0.119	0.000	0.000	0.000	0.000
290	A	314	LEU	0	-0.035	-0.024	17.183	0.016	0.016	0.000	0.000	0.000	0.000
291	A	315	VAL	0	-0.029	-0.013	17.604	0.016	0.016	0.000	0.000	0.000	0.000
292	A	316	VAL	0	0.017	0.009	17.340	0.034	0.034	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.951	0.975	17.762	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.060	-0.030	12.813	0.028	0.028	0.000	0.000	0.000	0.000
295	A	319	GLU	-1	-0.899	-0.961	12.879	0.336	0.336	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-1.058	-1.005	12.807	0.383	0.383	0.000	0.000	0.000	0.000

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