FMO DATABASE

FMODB ID: 1644Z

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5117816.938489
FMO2-HF: Nuclear repulsion	4987806.168929
FMO2-HF: Total energy	-130010.76956
FMO2-MP2: Total energy	-130396.015225

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.
-127.618	-123.45	4.765	-4.501	-4.431	-0.05

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 : 0.886 / q_NPA : 0.939

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	-0.814	-0.883	3.855	-33.785	-32.073	-0.014	-0.745	-0.952	0.002
4	A	3	PHE	0	0.011	-0.024	6.231	1.003	1.003	0.000	0.000	0.000	0.000
5	A	4	CYS	0	-0.041	-0.003	9.943	0.683	0.683	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.017	0.012	13.589	0.075	0.075	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.022	0.003	15.792	0.507	0.507	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.027	-0.002	19.270	0.101	0.101	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.028	0.004	22.014	0.102	0.102	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.016	-0.004	25.779	0.024	0.024	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.025	-0.007	28.071	0.261	0.261	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.030	-0.026	29.433	0.285	0.285	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.023	0.004	31.704	0.043	0.043	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.864	-0.912	28.869	-10.105	-10.105	0.000	0.000	0.000	0.000
15	A	14	HIS	0	-0.047	-0.030	28.211	-0.465	-0.465	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.899	-0.967	27.502	-10.365	-10.365	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.024	0.002	26.046	-0.290	-0.290	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.001	0.001	23.204	-0.506	-0.506	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.011	-0.004	22.602	-0.742	-0.742	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.038	-0.017	22.741	-0.486	-0.486	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.007	-0.032	20.550	-0.395	-0.395	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.020	0.012	18.230	-0.849	-0.849	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.044	-0.016	17.909	-0.744	-0.744	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.010	0.002	18.711	-0.486	-0.486	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.020	-0.004	14.237	-0.658	-0.658	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.839	0.914	13.615	14.242	14.242	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.040	-0.008	14.123	-0.800	-0.800	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.032	-0.006	13.639	-0.492	-0.492	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.022	0.015	8.965	-0.889	-0.889	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.841	0.913	9.153	15.672	15.672	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.893	-0.948	9.843	-24.207	-24.207	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.914	0.967	4.478	29.773	29.880	-0.001	-0.009	-0.096	0.000
33	A	32	ILE	0	-0.036	-0.006	7.151	-1.290	-1.290	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.814	0.918	8.821	31.985	31.985	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.025	-0.033	11.499	1.811	1.811	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.050	0.012	14.601	-0.348	-0.348	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.031	-0.031	17.444	0.666	0.666	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.016	0.012	20.189	0.143	0.143	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.034	0.029	23.558	0.089	0.089	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.756	-0.870	26.146	-9.866	-9.866	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.743	-0.878	29.568	-9.516	-9.516	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.142	-0.064	32.644	0.437	0.437	0.000	0.000	0.000	0.000
43	A	42	HIS	0	-0.112	-0.060	30.080	0.116	0.116	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.036	0.001	29.615	-0.319	-0.319	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.058	0.017	23.509	-0.236	-0.236	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.061	-0.034	24.947	0.208	0.208	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.023	-0.008	18.129	-0.445	-0.445	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.016	-0.018	20.789	0.650	0.650	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.913	-0.945	19.799	-15.771	-15.771	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.733	-0.866	15.848	-15.913	-15.913	0.000	0.000	0.000	0.000
51	A	50	SER	0	0.021	0.030	18.306	0.575	0.575	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.121	-0.084	21.097	0.828	0.828	0.000	0.000	0.000	0.000
53	A	52	MET	0	0.014	0.029	18.470	0.474	0.474	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.012	-0.011	21.715	0.234	0.234	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.080	0.022	24.517	0.088	0.088	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.938	0.974	27.771	9.851	9.851	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.012	0.007	26.419	0.412	0.412	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.030	-0.008	23.723	0.083	0.083	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.010	0.026	28.772	0.193	0.193	0.000	0.000	0.000	0.000
60	A	59	GLN	0	0.002	-0.006	31.809	0.205	0.205	0.000	0.000	0.000	0.000
61	A	60	ILE	0	0.025	0.018	27.709	0.113	0.113	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.819	0.891	31.066	9.243	9.243	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.841	-0.900	34.007	-8.405	-8.405	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.730	0.866	29.891	9.493	9.493	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.919	0.964	32.083	8.244	8.244	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.063	0.043	26.540	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.048	-0.037	26.832	0.199	0.199	0.000	0.000	0.000	0.000
68	A	67	PRO	0	0.037	0.021	27.309	-0.467	-0.467	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.094	-0.048	22.012	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.004	0.001	26.074	0.206	0.206	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.009	0.017	21.369	-0.426	-0.426	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.029	-0.022	23.099	0.673	0.673	0.000	0.000	0.000	0.000
73	A	72	HIS	0	0.038	0.008	22.282	-0.890	-0.890	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.043	-0.040	16.653	0.765	0.765	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.032	0.010	17.247	-1.199	-1.199	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.008	0.011	19.105	0.887	0.887	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.028	-0.005	21.582	-0.314	-0.314	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.967	0.968	23.592	12.970	12.970	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.045	0.013	25.326	-0.090	-0.090	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.049	-0.018	26.842	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.034	0.004	28.648	0.238	0.238	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.021	-0.007	27.198	0.308	0.308	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.012	0.024	29.937	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.017	-0.017	26.911	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.959	0.982	20.684	14.131	14.131	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.032	0.010	18.839	0.196	0.196	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.096	-0.041	16.743	-0.389	-0.389	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.857	-0.922	13.456	-20.750	-20.750	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.017	-0.012	14.057	-0.722	-0.722	0.000	0.000	0.000	0.000
90	A	89	PRO	0	-0.009	0.011	9.089	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.039	0.021	9.395	1.821	1.821	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.005	-0.004	12.066	-0.469	-0.469	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.008	-0.006	11.149	0.240	0.240	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.000	-0.002	15.191	0.712	0.712	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.010	-0.008	16.793	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.034	0.028	20.327	0.426	0.426	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.051	0.056	22.418	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.084	0.057	26.010	0.269	0.269	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.050	-0.030	28.773	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.712	-0.873	28.141	-10.434	-10.434	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.031	-0.012	24.690	-0.371	-0.371	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.808	-0.920	24.729	-11.760	-11.760	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.767	-0.861	26.789	-10.079	-10.079	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.032	0.014	27.486	0.266	0.266	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.773	0.882	27.849	9.614	9.614	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.040	0.011	23.177	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.004	0.010	22.883	-0.502	-0.502	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.006	-0.012	23.862	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.023	-0.011	25.181	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.019	0.002	19.453	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.917	-0.954	21.349	-13.702	-13.702	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.061	-0.027	22.929	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.054	-0.027	22.350	0.290	0.290	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.922	0.958	18.747	15.171	15.171	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.020	-0.003	16.774	-0.997	-0.997	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.018	0.010	13.768	0.432	0.432	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.001	-0.011	14.959	-0.509	-0.509	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.010	0.020	10.770	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.009	-0.015	15.173	0.329	0.329	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.003	0.017	18.745	-0.306	-0.306	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.923	0.952	16.849	15.981	15.981	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.041	0.029	23.509	0.351	0.351	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.896	-0.950	27.215	-10.037	-10.037	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.059	0.035	24.927	0.297	0.297	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.055	-0.016	25.484	0.100	0.100	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.014	0.007	27.443	0.322	0.322	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.026	-0.025	30.490	0.331	0.331	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.058	-0.027	27.908	0.165	0.165	0.000	0.000	0.000	0.000
129	A	128	TYR	0	0.004	0.010	30.247	0.285	0.285	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.003	-0.001	31.576	0.330	0.330	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.902	0.921	31.537	9.292	9.292	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.012	0.007	36.342	0.108	0.108	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.001	-0.007	35.083	0.081	0.081	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.009	-0.019	32.232	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.819	0.914	34.657	7.602	7.602	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.063	-0.027	38.049	0.118	0.118	0.000	0.000	0.000	0.000
137	A	136	TYR	0	0.000	-0.018	28.825	0.068	0.068	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.023	-0.002	34.681	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.950	0.973	35.560	7.156	7.156	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.989	-0.983	36.984	-7.921	-7.921	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.007	0.009	31.398	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.088	-0.027	35.879	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.072	-0.032	32.521	0.026	0.026	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.833	0.924	36.812	7.346	7.346	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.018	-0.013	36.995	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.034	0.022	39.583	0.146	0.146	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.907	-0.945	42.418	-6.717	-6.717	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.015	-0.037	42.903	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.014	0.016	45.454	0.089	0.089	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.022	-0.007	42.704	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.029	-0.002	45.865	0.157	0.157	0.000	0.000	0.000	0.000
152	A	151	ASN	0	-0.013	-0.031	46.340	0.027	0.027	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.729	-0.867	47.940	-6.322	-6.322	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.844	0.928	50.295	6.270	6.270	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.012	-0.033	50.684	0.193	0.193	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.906	0.974	49.889	6.241	6.241	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.039	-0.020	52.442	0.020	0.020	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.011	0.001	55.380	0.160	0.160	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.011	0.008	52.378	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.020	-0.008	53.819	-0.046	-0.046	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.943	-0.963	56.018	-5.252	-5.252	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.049	-0.023	52.488	0.012	0.012	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.079	-0.009	49.245	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	163	ASN	0	0.015	0.007	50.174	0.068	0.068	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.047	-0.026	47.525	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.010	-0.007	52.835	0.088	0.088	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.001	0.036	51.908	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	167	PRO	0	-0.022	-0.023	49.473	0.079	0.079	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.021	-0.011	48.098	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.029	-0.004	41.057	0.006	0.006	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.004	0.006	44.666	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.901	0.948	36.364	8.024	8.024	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.039	0.036	38.502	0.086	0.086	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.017	-0.022	38.743	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	174	ASN	0	0.008	0.001	34.774	0.051	0.051	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.024	0.026	34.090	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.046	0.039	31.732	-0.179	-0.179	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.007	-0.052	29.985	0.131	0.131	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.069	-0.043	32.385	0.106	0.106	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.006	0.027	34.144	0.261	0.261	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.038	0.011	37.397	0.008	0.008	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.038	-0.010	38.061	0.133	0.133	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.006	-0.008	41.202	0.055	0.055	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.000	-0.002	44.188	0.018	0.018	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.046	-0.018	46.416	0.100	0.100	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.855	0.897	49.929	5.966	5.966	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.879	-0.950	52.760	-5.245	-5.245	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.851	-0.892	55.327	-5.250	-5.250	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.832	0.889	56.392	5.204	5.204	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.807	-0.903	51.936	-5.946	-5.946	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.009	0.003	50.680	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.007	-0.011	51.433	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.004	0.012	47.150	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.038	0.016	47.438	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.012	-0.014	46.626	-0.143	-0.143	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.971	-1.005	47.376	-6.306	-6.306	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.001	0.038	45.274	-0.110	-0.110	0.000	0.000	0.000	0.000
198	A	197	ALA	0	0.031	0.007	42.813	-0.180	-0.180	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.067	-0.055	42.676	-0.132	-0.132	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.937	-0.936	42.736	-7.104	-7.104	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.078	-0.055	37.903	-0.228	-0.228	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.034	-0.018	38.925	-0.155	-0.155	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.905	0.945	40.991	7.339	7.339	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.908	-0.964	41.889	-7.010	-7.010	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.015	0.032	42.034	-0.166	-0.166	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.021	-0.011	39.676	0.080	0.080	0.000	0.000	0.000	0.000
207	A	206	ILE	0	-0.010	-0.005	43.334	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.794	-0.905	40.560	-7.567	-7.567	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.035	0.031	44.921	0.081	0.081	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.026	-0.019	43.408	-0.147	-0.147	0.000	0.000	0.000	0.000
211	A	210	ILE	0	0.030	0.008	44.195	0.152	0.152	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.030	-0.022	44.358	-0.143	-0.143	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.012	-0.009	44.153	0.050	0.050	0.000	0.000	0.000	0.000
214	A	213	VAL	0	0.006	0.019	39.220	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.759	0.868	37.047	7.802	7.802	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.816	-0.898	34.360	-8.171	-8.171	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.043	-0.046	31.036	0.064	0.064	0.000	0.000	0.000	0.000
218	A	217	ASN	0	-0.005	-0.010	27.602	0.256	0.256	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.035	-0.007	23.814	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.039	0.012	20.708	0.006	0.006	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.038	-0.002	19.002	0.104	0.104	0.000	0.000	0.000	0.000
222	A	221	CYS	0	-0.074	-0.028	15.181	-0.437	-0.437	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.810	0.903	17.755	13.450	13.450	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.012	-0.006	11.619	-0.948	-0.948	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.920	0.955	11.876	21.961	21.961	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.927	0.961	16.524	13.609	13.609	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.891	-0.934	17.548	-13.693	-13.693	0.000	0.000	0.000	0.000
228	A	227	PHE	0	0.015	0.022	17.918	-0.416	-0.416	0.000	0.000	0.000	0.000
229	A	228	CYS	0	-0.053	-0.015	14.177	0.194	0.194	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.010	-0.023	17.519	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.015	-0.003	19.187	-0.401	-0.401	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.076	-0.070	20.583	0.701	0.701	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.034	-0.015	23.662	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.742	-0.851	26.268	-10.667	-10.667	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.718	-0.843	28.041	-8.017	-8.017	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.003	0.010	30.866	0.097	0.097	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.003	-0.031	31.840	0.006	0.006	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.806	0.912	34.232	7.967	7.967	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.066	-0.034	30.657	0.208	0.208	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.885	-0.923	30.270	-9.558	-9.558	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.050	-0.042	25.248	-0.183	-0.183	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.021	-0.004	27.962	0.149	0.149	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.845	-0.922	24.033	-11.681	-11.681	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.044	-0.026	23.780	0.473	0.473	0.000	0.000	0.000	0.000
245	A	244	LYN	0	-0.082	-0.042	26.779	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	245	GLN	0	0.005	0.010	24.709	0.019	0.019	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.867	0.897	27.708	9.169	9.169	0.000	0.000	0.000	0.000
248	A	247	TYR	0	-0.004	-0.004	22.122	0.480	0.480	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.055	-0.016	26.615	-0.300	-0.300	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.874	-0.931	23.925	-11.426	-11.426	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.026	-0.011	27.198	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.010	-0.001	29.279	0.329	0.329	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.939	0.966	32.561	8.280	8.280	0.000	0.000	0.000	0.000
254	A	253	ASN	0	0.017	0.001	32.654	0.155	0.155	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.964	0.989	30.291	9.488	9.488	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.030	0.005	35.803	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	256	PRO	0	-0.041	-0.021	33.763	-0.177	-0.177	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.939	0.987	26.448	10.693	10.693	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.006	-0.010	32.750	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	SER	0	0.057	0.012	31.620	-0.290	-0.290	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.049	0.033	32.226	0.332	0.332	0.000	0.000	0.000	0.000
262	A	261	SER	0	0.007	-0.002	33.612	-0.185	-0.185	0.000	0.000	0.000	0.000
263	A	262	ASN	0	0.072	0.021	33.408	-0.325	-0.325	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.005	0.011	33.656	-0.165	-0.165	0.000	0.000	0.000	0.000
265	A	264	LEU	0	0.072	0.039	34.224	-0.096	-0.096	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.763	-0.867	29.410	-9.898	-9.898	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.865	-0.940	29.645	-10.203	-10.203	0.000	0.000	0.000	0.000
268	A	267	GLN	0	-0.017	-0.006	31.108	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.019	0.019	29.269	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.902	0.967	25.878	10.089	10.089	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.866	-0.913	27.460	-9.917	-9.917	0.000	0.000	0.000	0.000
272	A	271	ASN	0	-0.041	-0.045	29.859	0.039	0.039	0.000	0.000	0.000	0.000
273	A	272	PHE	0	0.014	0.018	21.794	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.814	0.892	24.812	10.236	10.236	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.884	0.940	26.307	8.930	8.930	0.000	0.000	0.000	0.000
276	A	275	LEU	0	0.029	0.016	28.046	0.070	0.070	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.096	-0.053	18.437	-0.223	-0.223	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.023	-0.023	24.174	-0.512	-0.512	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.853	-0.930	23.894	-12.345	-12.345	0.000	0.000	0.000	0.000
280	A	279	LEU	0	-0.008	0.010	24.080	-0.352	-0.352	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.044	-0.035	22.178	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	281	ASP	-1	-0.750	-0.849	19.347	-14.613	-14.613	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.005	-0.003	15.789	0.015	0.015	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.035	-0.004	16.331	-0.690	-0.690	0.000	0.000	0.000	0.000
285	A	284	ILE	0	-0.009	0.004	13.461	-0.161	-0.161	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.006	0.012	18.019	0.270	0.270	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.767	0.842	21.775	10.400	10.400	0.000	0.000	0.000	0.000
288	A	287	CYS	0	-0.048	0.005	24.329	0.280	0.280	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.737	-0.840	27.627	-10.126	-10.126	0.000	0.000	0.000	0.000
290	A	289	PHE	0	-0.004	-0.025	28.478	0.231	0.231	0.000	0.000	0.000	0.000
291	A	290	PHE	0	0.023	0.014	33.236	0.044	0.044	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.032	-0.026	36.094	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	292	ILE	0	0.020	0.000	38.556	0.115	0.115	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.900	-0.947	42.287	-6.354	-6.354	0.000	0.000	0.000	0.000
295	A	294	ASN	0	-0.092	-0.046	40.719	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.817	-0.883	40.013	-7.180	-7.180	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.033	-0.033	33.547	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.012	-0.009	36.948	0.060	0.060	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.023	-0.012	31.100	-0.178	-0.178	0.000	0.000	0.000	0.000
300	A	299	ASN	0	-0.035	-0.016	33.937	0.374	0.374	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.856	-0.935	31.730	-8.831	-8.831	0.000	0.000	0.000	0.000
302	A	301	ILE	0	0.021	0.020	26.587	-0.162	-0.162	0.000	0.000	0.000	0.000
303	A	302	ASN	0	0.013	0.008	26.176	0.249	0.249	0.000	0.000	0.000	0.000
304	A	303	PRO	0	0.019	-0.011	23.088	-0.454	-0.454	0.000	0.000	0.000	0.000
305	A	304	ILE	0	-0.013	0.002	20.478	-0.802	-0.802	0.000	0.000	0.000	0.000
306	A	305	PRO	0	0.019	0.033	20.603	0.400	0.400	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.072	0.034	21.839	-0.475	-0.475	0.000	0.000	0.000	0.000
308	A	307	SER	0	-0.024	-0.037	19.879	-0.176	-0.176	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.005	0.001	14.899	-0.702	-0.702	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.012	0.010	18.185	-0.364	-0.364	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.056	-0.047	15.963	-0.101	-0.101	0.000	0.000	0.000	0.000
312	A	311	TYR	0	-0.079	-0.052	17.659	-0.537	-0.537	0.000	0.000	0.000	0.000
313	A	312	LEU	0	0.004	0.030	19.944	0.433	0.433	0.000	0.000	0.000	0.000
314	A	313	PHE	0	-0.029	-0.015	15.854	0.039	0.039	0.000	0.000	0.000	0.000
315	A	314	ASP	-1	-0.877	-0.911	16.865	-14.074	-14.074	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.801	-0.881	11.061	-22.129	-22.129	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.046	0.026	12.321	-1.144	-1.144	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.882	0.929	8.267	19.450	19.450	0.000	0.000	0.000	0.000
319	A	318	THR	0	-0.041	-0.042	7.531	-3.446	-3.446	0.000	0.000	0.000	0.000
320	A	319	THR	0	-0.027	-0.021	8.420	-0.808	-0.808	0.000	0.000	0.000	0.000
321	A	320	LEU	0	-0.007	-0.003	8.725	-0.279	-0.279	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.795	-0.878	2.062	-69.263	-67.196	4.775	-3.661	-3.182	-0.052
323	A	322	ASN	0	-0.040	-0.030	6.118	0.024	0.024	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.029	0.026	8.215	0.449	0.449	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.005	-0.009	6.807	0.608	0.608	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.089	-0.054	3.591	3.213	3.495	0.005	-0.086	-0.201	0.000
327	A	326	SER	0	-0.170	-0.084	7.973	1.630	1.630	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.030	0.018	11.232	1.916	1.916	0.000	0.000	0.000	0.000
329	A	328	PRO	0	-0.012	0.005	12.530	-1.072	-1.072	0.000	0.000	0.000	0.000

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