FMO DATABASE

FMODB ID: VKRR1

Calculation Name: 2PVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PVP

Chain ID: A

ChEMBL ID:

UniProt ID: P56191

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5117241.707543
FMO2-HF: Nuclear repulsion	4987235.03794
FMO2-HF: Total energy	-130006.669602
FMO2-MP2: Total energy	-130392.071974

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.
-119.199	-114.626	0.233	-2.421	-2.385	-0.017

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 : 1 / q_Mulliken : 0.901 / q_NPA : 0.933

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	GLU	-1	-0.926	-0.962	3.790	-35.614	-34.024	-0.011	-0.682	-0.898	0.000
4	A	3	PHE	0	-0.007	-0.021	6.618	1.161	1.161	0.000	0.000	0.000	0.000
5	A	4	CYS	0	-0.037	-0.009	9.915	0.608	0.608	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.017	0.013	13.528	0.059	0.059	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.015	0.005	15.766	0.507	0.507	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.047	0.000	19.245	0.060	0.060	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.017	-0.001	21.991	0.103	0.103	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.019	-0.005	25.755	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.031	-0.011	28.048	0.256	0.256	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.043	-0.029	29.334	0.274	0.274	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.029	0.003	31.686	0.054	0.054	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.910	-0.968	28.766	-10.027	-10.027	0.000	0.000	0.000	0.000
15	A	14	HIS	0	-0.048	-0.024	28.195	-0.466	-0.466	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.873	-0.962	27.482	-10.283	-10.283	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.008	-0.001	25.988	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.004	-0.013	23.173	-0.530	-0.530	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.001	-0.006	22.583	-0.747	-0.747	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.040	-0.018	22.721	-0.489	-0.489	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.008	-0.035	20.521	-0.393	-0.393	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.030	0.018	18.210	-0.845	-0.845	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.049	-0.018	17.888	-0.733	-0.733	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.001	0.004	18.693	-0.502	-0.502	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.024	-0.007	14.313	-0.674	-0.674	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.934	0.988	13.599	13.442	13.442	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.061	-0.019	14.103	-0.838	-0.838	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.007	0.018	13.569	-0.518	-0.518	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.020	-0.019	9.218	-0.975	-0.975	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.835	0.913	9.135	16.263	16.263	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.908	-0.966	9.945	-23.915	-23.915	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.973	1.014	4.630	29.114	29.206	-0.001	-0.007	-0.084	0.000
33	A	32	ILE	0	-0.040	-0.002	7.116	-0.958	-0.958	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.974	1.007	9.827	28.380	28.380	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.027	-0.035	11.446	1.435	1.435	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.016	0.012	14.784	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.040	-0.037	17.490	0.635	0.635	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.012	0.010	20.155	0.105	0.105	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.032	0.026	23.526	0.073	0.073	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.802	-0.909	26.116	-9.836	-9.836	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.806	-0.926	29.538	-9.556	-9.556	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.109	-0.046	32.617	0.328	0.328	0.000	0.000	0.000	0.000
43	A	42	HIS	0	-0.102	-0.054	30.051	0.169	0.169	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.052	-0.008	29.685	-0.279	-0.279	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.053	0.021	23.454	-0.243	-0.243	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.049	-0.021	24.920	0.223	0.223	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.012	-0.009	18.603	-0.426	-0.426	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.046	-0.020	20.757	0.676	0.676	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.911	-0.947	19.762	-15.633	-15.633	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.814	-0.920	15.940	-15.632	-15.632	0.000	0.000	0.000	0.000
51	A	50	SER	0	0.029	0.016	18.269	0.595	0.595	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.115	-0.076	21.092	0.494	0.494	0.000	0.000	0.000	0.000
53	A	52	MET	0	-0.009	0.023	18.541	0.633	0.633	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.003	-0.022	21.684	0.134	0.134	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.089	0.029	24.490	0.092	0.092	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.949	0.977	27.747	9.883	9.883	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.021	0.002	26.098	0.472	0.472	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.051	-0.009	23.386	0.095	0.095	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.016	0.026	28.742	0.193	0.193	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.008	-0.006	31.770	0.254	0.254	0.000	0.000	0.000	0.000
61	A	60	ILE	0	0.010	0.013	27.785	0.102	0.102	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.903	0.952	31.032	9.099	9.099	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.916	-0.952	33.974	-8.253	-8.253	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.834	0.932	30.168	9.728	9.728	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.919	0.967	32.049	8.140	8.140	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.049	0.033	26.737	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.023	-0.026	27.221	0.212	0.212	0.000	0.000	0.000	0.000
68	A	67	PRO	0	0.025	0.020	27.605	-0.458	-0.458	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.098	-0.049	22.524	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.011	0.008	26.583	0.204	0.204	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.000	0.016	22.071	-0.413	-0.413	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.025	-0.011	23.484	0.640	0.640	0.000	0.000	0.000	0.000
73	A	72	HIS	0	0.035	0.004	22.851	-0.792	-0.792	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.003	-0.001	17.330	0.793	0.793	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.029	0.001	17.783	-1.130	-1.130	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.010	0.009	19.656	0.852	0.852	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.017	-0.001	22.044	-0.295	-0.295	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.945	0.964	23.860	12.889	12.889	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.045	0.008	25.725	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.049	-0.017	27.131	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.034	0.005	28.695	0.230	0.230	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.019	-0.004	27.401	0.295	0.295	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.015	0.023	30.190	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.023	-0.025	27.289	-0.292	-0.292	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.961	0.984	21.772	13.552	13.552	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.014	0.007	19.513	0.197	0.197	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.081	-0.037	17.220	-0.343	-0.343	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.914	-0.964	13.903	-20.346	-20.346	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.025	-0.013	14.533	-0.699	-0.699	0.000	0.000	0.000	0.000
90	A	89	PRO	0	-0.017	0.018	9.761	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.028	0.026	8.689	1.704	1.704	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.010	-0.001	11.663	-0.519	-0.519	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.003	-0.008	11.165	0.219	0.219	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.003	-0.005	15.123	0.678	0.678	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.018	-0.003	17.059	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.039	0.035	20.313	0.409	0.409	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.051	0.048	22.417	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.081	0.040	26.007	0.258	0.258	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.040	-0.021	28.739	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.716	-0.870	27.663	-10.463	-10.463	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.074	-0.037	24.619	-0.357	-0.357	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.809	-0.910	24.611	-11.535	-11.535	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.789	-0.892	26.722	-9.954	-9.954	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.025	0.011	27.243	0.260	0.260	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.865	0.946	27.549	9.409	9.409	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.037	0.008	23.284	-0.228	-0.228	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.013	0.017	22.567	-0.480	-0.480	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.004	-0.009	23.468	-0.221	-0.221	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.028	-0.010	25.029	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.019	0.002	19.272	-0.230	-0.230	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.910	-0.950	21.171	-13.255	-13.255	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.061	-0.030	22.589	0.012	0.012	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.055	-0.026	22.955	0.250	0.250	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.937	0.961	19.473	14.736	14.736	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.016	0.001	17.201	-0.938	-0.938	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.016	0.005	13.460	0.407	0.407	0.000	0.000	0.000	0.000
117	A	116	PHE	0	-0.004	-0.026	14.621	-0.457	-0.457	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.014	0.014	10.557	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.007	-0.026	14.997	0.302	0.302	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.015	0.007	18.626	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.981	0.993	16.338	15.708	15.708	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.029	0.049	23.219	0.343	0.343	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.902	-0.955	26.910	-9.899	-9.899	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.059	0.035	24.780	0.285	0.285	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.065	-0.035	25.368	0.070	0.070	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.020	0.012	27.298	0.315	0.315	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.028	-0.033	30.377	0.332	0.332	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.062	-0.037	27.767	0.134	0.134	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.010	0.009	30.208	0.254	0.254	0.000	0.000	0.000	0.000
130	A	129	ASN	0	0.008	-0.005	31.544	0.345	0.345	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.986	0.977	32.353	9.054	9.054	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.020	0.011	36.373	0.111	0.111	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.026	-0.014	34.954	0.095	0.095	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.001	-0.007	32.681	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.849	0.943	34.646	7.599	7.599	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.063	-0.028	38.067	0.109	0.109	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.002	-0.021	28.756	0.059	0.059	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.025	0.002	34.702	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.939	0.968	35.577	7.097	7.097	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.987	-0.987	36.785	-7.978	-7.978	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.027	0.021	31.348	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.103	-0.034	35.850	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.063	-0.027	32.543	0.027	0.027	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.880	0.955	36.910	7.464	7.464	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.018	-0.007	37.138	-0.173	-0.173	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.037	0.019	39.732	0.146	0.146	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.906	-0.951	42.548	-6.687	-6.687	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.023	-0.042	42.976	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.017	0.020	45.555	0.083	0.083	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.000	-0.005	42.262	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.044	-0.010	45.880	0.160	0.160	0.000	0.000	0.000	0.000
152	A	151	ASN	0	0.031	0.007	46.334	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.789	-0.927	47.892	-6.321	-6.321	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.850	0.928	50.261	6.201	6.201	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.020	-0.039	50.228	0.178	0.178	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.979	1.024	50.503	6.136	6.136	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.043	-0.018	52.472	0.018	0.018	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.002	0.007	55.393	0.159	0.159	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.009	0.007	52.438	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.018	-0.010	53.899	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.932	-0.953	56.137	-5.189	-5.189	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.073	-0.037	52.278	0.012	0.012	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.071	0.000	49.453	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	163	ASN	0	0.024	0.016	50.168	0.072	0.072	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.054	-0.033	47.716	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.013	-0.010	53.010	0.089	0.089	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.004	0.042	52.144	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	167	PRO	0	-0.004	-0.021	49.863	0.076	0.076	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.021	-0.005	48.300	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.035	-0.009	41.462	0.007	0.007	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.003	0.004	44.858	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.952	0.978	36.510	8.014	8.014	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.047	0.043	38.535	0.087	0.087	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.012	-0.014	38.838	-0.176	-0.176	0.000	0.000	0.000	0.000
175	A	174	ASN	0	-0.031	-0.031	34.822	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.043	0.034	34.129	-0.203	-0.203	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.028	0.029	31.884	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	177	SER	0	0.018	-0.002	30.556	0.223	0.223	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.051	-0.034	32.460	0.131	0.131	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.004	0.018	34.036	0.260	0.260	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.039	0.012	37.405	0.005	0.005	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.027	-0.003	38.421	0.132	0.132	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.005	-0.011	41.394	0.053	0.053	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.009	-0.007	44.394	0.017	0.017	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.037	-0.020	46.713	0.088	0.088	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.927	0.944	49.881	6.064	6.064	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.884	-0.952	53.068	-5.261	-5.261	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.918	-0.947	55.588	-5.262	-5.262	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.903	0.946	56.615	5.151	5.151	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.827	-0.926	52.290	-5.908	-5.908	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.002	0.003	50.872	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.022	-0.017	51.607	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	192	TYR	0	0.009	0.016	47.787	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.035	0.012	47.569	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.030	-0.020	46.799	-0.131	-0.131	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-1.011	-1.017	47.489	-6.286	-6.286	0.000	0.000	0.000	0.000
197	A	196	SER	0	0.034	0.056	45.353	-0.116	-0.116	0.000	0.000	0.000	0.000
198	A	197	ALA	0	0.032	0.009	42.938	-0.182	-0.182	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.084	-0.063	42.765	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.954	-0.961	42.947	-6.889	-6.889	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.042	-0.025	37.865	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.029	-0.016	38.952	-0.208	-0.208	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.925	0.958	40.997	7.328	7.328	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.963	-0.987	41.900	-7.074	-7.074	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.015	0.030	42.062	-0.172	-0.172	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.042	-0.022	39.766	0.075	0.075	0.000	0.000	0.000	0.000
207	A	206	ILE	0	-0.005	-0.003	43.422	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.837	-0.930	40.469	-7.526	-7.526	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.022	0.025	45.181	0.081	0.081	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.023	-0.015	43.906	-0.149	-0.149	0.000	0.000	0.000	0.000
211	A	210	ILE	0	0.030	0.008	44.224	0.150	0.150	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.035	-0.027	44.726	-0.107	-0.107	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.035	-0.016	44.592	0.049	0.049	0.000	0.000	0.000	0.000
214	A	213	VAL	0	0.014	0.021	39.609	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.879	0.947	37.727	7.584	7.584	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.870	-0.942	34.732	-8.173	-8.173	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.013	-0.019	31.435	0.064	0.064	0.000	0.000	0.000	0.000
218	A	217	ASN	0	-0.003	0.001	27.903	0.253	0.253	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.043	-0.014	23.979	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.029	0.013	20.978	0.015	0.015	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.037	-0.003	19.307	0.079	0.079	0.000	0.000	0.000	0.000
222	A	221	CYS	0	-0.063	-0.021	15.286	-0.407	-0.407	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.848	0.942	17.817	13.147	13.147	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.024	-0.002	11.965	-0.925	-0.925	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.916	0.948	11.537	21.709	21.709	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.957	0.973	16.356	13.583	13.583	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.909	-0.945	17.692	-13.812	-13.812	0.000	0.000	0.000	0.000
228	A	227	PHE	0	-0.005	0.011	17.986	-0.371	-0.371	0.000	0.000	0.000	0.000
229	A	228	CYS	0	-0.054	-0.012	14.436	0.161	0.161	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.015	-0.031	17.825	0.022	0.022	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.018	-0.004	19.509	-0.414	-0.414	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.194	-0.219	20.849	0.667	0.667	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.047	-0.024	23.939	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.832	-0.922	26.676	-10.518	-10.518	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.891	-0.954	28.419	-8.279	-8.279	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.013	0.013	31.154	0.097	0.097	0.000	0.000	0.000	0.000
237	A	236	ASN	0	0.038	0.007	32.159	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.846	0.924	34.558	7.977	7.977	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.064	-0.026	30.883	0.234	0.234	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.930	-0.957	30.368	-9.663	-9.663	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.038	-0.023	24.697	-0.186	-0.186	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.007	0.007	28.178	0.128	0.128	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.672	-0.740	23.235	-12.259	-12.259	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.089	-0.053	24.450	0.420	0.420	0.000	0.000	0.000	0.000
245	A	244	LYN	0	-0.076	0.023	26.854	-0.103	-0.103	0.000	0.000	0.000	0.000
246	A	245	GLN	0	0.029	0.001	24.258	0.095	0.095	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.879	0.927	27.706	9.238	9.238	0.000	0.000	0.000	0.000
248	A	247	TYR	0	-0.012	-0.004	21.858	0.506	0.506	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.051	-0.016	26.450	-0.298	-0.298	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.891	-0.935	23.660	-11.685	-11.685	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.027	-0.008	26.894	0.006	0.006	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.007	-0.003	28.924	0.344	0.344	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.934	0.963	32.201	8.347	8.347	0.000	0.000	0.000	0.000
254	A	253	ASN	0	0.014	0.000	32.256	0.168	0.168	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.976	0.994	30.110	9.594	9.594	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.032	0.004	35.533	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	256	PRO	0	-0.068	-0.030	33.628	-0.198	-0.198	0.000	0.000	0.000	0.000
258	A	257	LYS	1	1.008	1.009	27.596	10.337	10.337	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.019	-0.007	32.715	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	SER	0	0.016	-0.048	31.451	-0.177	-0.177	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.061	0.025	32.060	0.337	0.337	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.017	-0.007	33.816	-0.163	-0.163	0.000	0.000	0.000	0.000
263	A	262	ASN	0	0.062	-0.003	33.604	-0.369	-0.369	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.006	0.014	33.928	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	264	LEU	0	0.054	0.029	34.415	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.757	-0.887	30.151	-9.767	-9.767	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.915	-0.960	30.211	-9.866	-9.866	0.000	0.000	0.000	0.000
268	A	267	GLN	0	-0.025	-0.013	31.386	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.023	0.018	29.574	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.941	0.988	24.834	10.931	10.931	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.888	-0.922	27.664	-10.063	-10.063	0.000	0.000	0.000	0.000
272	A	271	ASN	0	-0.056	-0.054	29.992	0.083	0.083	0.000	0.000	0.000	0.000
273	A	272	PHE	0	0.024	0.021	22.121	-0.050	-0.050	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.890	0.932	24.710	10.576	10.576	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.909	0.959	26.400	8.798	8.798	0.000	0.000	0.000	0.000
276	A	275	LEU	0	0.042	0.020	28.045	0.075	0.075	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.085	-0.053	18.677	-0.188	-0.188	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.051	-0.034	24.096	-0.545	-0.545	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.795	-0.892	23.680	-12.398	-12.398	0.000	0.000	0.000	0.000
280	A	279	LEU	0	-0.038	-0.005	23.826	-0.332	-0.332	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.030	-0.034	22.225	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	281	ASP	-1	-0.803	-0.894	18.971	-14.331	-14.331	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.049	-0.036	15.592	0.031	0.031	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.026	0.004	16.192	-0.667	-0.667	0.000	0.000	0.000	0.000
285	A	284	ILE	0	-0.018	0.006	13.772	-0.190	-0.190	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.012	0.011	18.155	0.265	0.265	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.798	0.843	21.932	10.447	10.447	0.000	0.000	0.000	0.000
288	A	287	CYS	0	-0.045	0.006	24.586	0.264	0.264	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.701	-0.805	27.857	-10.128	-10.128	0.000	0.000	0.000	0.000
290	A	289	PHE	0	-0.008	-0.027	28.956	0.238	0.238	0.000	0.000	0.000	0.000
291	A	290	PHE	0	0.017	0.012	33.542	0.051	0.051	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.035	-0.027	36.454	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	292	ILE	0	0.014	-0.004	38.918	0.112	0.112	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.906	-0.946	42.633	-6.363	-6.363	0.000	0.000	0.000	0.000
295	A	294	ASN	0	-0.093	-0.045	41.095	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.913	-0.952	40.230	-7.072	-7.072	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.020	-0.025	33.799	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	297	TYR	0	0.013	0.009	37.231	0.076	0.076	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.018	-0.015	31.102	-0.175	-0.175	0.000	0.000	0.000	0.000
300	A	299	ASN	0	-0.035	-0.014	34.155	0.381	0.381	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.949	-0.996	31.308	-8.921	-8.921	0.000	0.000	0.000	0.000
302	A	301	ILE	0	0.026	0.018	26.584	-0.172	-0.172	0.000	0.000	0.000	0.000
303	A	302	ASN	0	0.012	0.007	26.120	0.131	0.131	0.000	0.000	0.000	0.000
304	A	303	PRO	0	0.020	-0.007	23.178	-0.472	-0.472	0.000	0.000	0.000	0.000
305	A	304	ILE	0	-0.015	0.002	20.875	-0.780	-0.780	0.000	0.000	0.000	0.000
306	A	305	PRO	0	0.018	0.033	20.773	0.411	0.411	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.058	0.027	21.977	-0.462	-0.462	0.000	0.000	0.000	0.000
308	A	307	SER	0	-0.015	-0.034	19.852	-0.179	-0.179	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.012	-0.004	15.066	-0.704	-0.704	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.005	0.010	18.548	-0.355	-0.355	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.049	-0.043	15.949	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	311	TYR	0	-0.033	-0.012	17.807	-0.560	-0.560	0.000	0.000	0.000	0.000
313	A	312	LEU	0	0.005	0.023	20.235	0.393	0.393	0.000	0.000	0.000	0.000
314	A	313	PHE	0	-0.029	-0.014	16.127	0.030	0.030	0.000	0.000	0.000	0.000
315	A	314	ASP	-1	-0.845	-0.889	16.923	-14.086	-14.086	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.870	-0.928	11.214	-22.284	-22.284	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.046	0.016	12.506	-1.205	-1.205	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.873	0.919	8.106	19.939	19.939	0.000	0.000	0.000	0.000
319	A	318	THR	0	-0.049	-0.025	7.675	-3.209	-3.209	0.000	0.000	0.000	0.000
320	A	319	THR	0	0.012	0.009	8.761	-0.758	-0.758	0.000	0.000	0.000	0.000
321	A	320	LEU	0	-0.008	-0.010	9.037	-0.181	-0.181	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.862	-0.928	2.898	-57.589	-54.926	0.244	-1.691	-1.216	-0.017
323	A	322	ASN	0	-0.035	-0.033	6.317	0.637	0.637	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.027	0.028	8.328	0.565	0.565	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.008	-0.011	6.617	0.746	0.746	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.069	-0.035	3.351	4.984	5.212	0.001	-0.041	-0.187	0.000
327	A	326	SER	0	-0.182	-0.083	7.611	1.662	1.662	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.014	0.016	10.847	1.842	1.842	0.000	0.000	0.000	0.000
329	A	328	PRO	0	0.001	0.010	12.358	-0.974	-0.974	0.000	0.000	0.000	0.000

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