FMO DATABASE

FMODB ID: VQVM1

Calculation Name: 1UMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UMF

Chain ID: A

ChEMBL ID:

UniProt ID: P56122

Base Structure: X-ray

Registration Date: 2023-09-22

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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5623746.014348
FMO2-HF: Nuclear repulsion	5482406.194915
FMO2-HF: Total energy	-141339.819433
FMO2-MP2: Total energy	-141749.91946

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:MET)

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

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.
-5.907	-0.356	3.237	-3.378	-5.41	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.024

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	3	THR	0	0.009	0.008	2.145	-3.033	0.738	2.763	-2.501	-4.033	0.004
4	A	4	LEU	0	0.002	0.016	2.860	-3.365	-1.585	0.474	-0.877	-1.377	-0.012
5	A	5	GLY	0	0.040	0.027	5.496	0.464	0.464	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.827	0.904	7.271	0.464	0.464	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.043	-0.040	9.632	0.157	0.157	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.007	0.016	12.247	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.868	0.928	6.179	-1.710	-1.710	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.034	0.022	8.381	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.046	-0.039	6.386	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.052	-0.089	6.762	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.020	-0.018	8.291	0.405	0.405	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.015	0.016	8.252	0.176	0.176	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.899	-0.922	7.549	0.099	0.099	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.024	0.006	10.832	0.114	0.114	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.061	-0.042	14.264	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.042	0.027	17.783	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.937	-0.973	19.786	0.157	0.157	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	0.001	18.872	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.037	0.004	12.704	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.050	0.014	14.742	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.009	12.002	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.019	-0.001	11.047	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.003	0.008	11.243	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.855	-0.939	11.891	0.474	0.474	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.031	0.018	13.162	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.056	-0.026	15.249	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.039	0.026	18.186	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.005	0.019	21.308	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.011	0.008	24.101	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.000	0.005	21.871	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.952	0.978	25.751	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.019	-0.031	22.929	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.819	-0.930	25.621	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.028	-0.011	25.532	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.034	0.031	27.123	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.039	-0.008	23.612	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.019	0.006	20.599	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.954	-0.977	23.580	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.030	-0.028	26.119	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.786	-0.886	21.437	-0.150	-0.150	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.058	-0.018	19.107	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.930	0.977	23.037	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.833	0.899	23.374	0.142	0.142	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.894	0.952	18.613	0.096	0.096	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.154	-0.076	22.531	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.012	-0.014	24.774	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.034	0.001	26.582	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.011	1.007	29.672	0.093	0.093	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.014	-0.021	32.671	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.015	0.021	36.380	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.010	-0.007	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.001	0.012	34.781	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.053	-0.037	33.515	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.093	0.022	28.695	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ARG	1	1.008	1.010	29.385	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.884	0.929	30.017	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.943	-0.960	31.493	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.896	-0.940	26.402	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.890	-0.938	22.427	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.926	0.978	24.461	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.014	-0.013	19.908	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.904	-0.948	21.776	0.170	0.170	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.006	-0.010	21.050	0.024	0.024	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.043	-0.023	19.838	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.018	-0.008	18.828	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.030	0.023	20.355	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.039	-0.009	21.326	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.022	-0.008	24.506	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.935	-0.970	28.009	0.069	0.069	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.898	-0.951	28.294	0.053	0.053	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.018	0.008	27.026	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.026	-0.023	21.951	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.035	-0.009	22.631	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	0.004	20.984	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.046	-0.008	18.876	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.003	-0.011	14.690	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.016	0.010	16.243	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.002	0.015	16.036	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.041	-0.028	13.943	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.016	0.009	16.891	0.034	0.034	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.004	0.000	17.339	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.008	0.003	20.169	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.033	-0.015	20.173	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.006	-0.020	23.432	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.962	0.984	24.605	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.016	0.016	28.737	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.960	0.988	31.741	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.080	-0.040	28.796	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.981	0.978	27.575	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.792	-0.848	30.269	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.023	0.001	25.708	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ASH	0	-0.077	-0.021	25.762	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.078	-0.114	26.733	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.045	0.042	27.339	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.933	0.954	23.263	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.047	-0.027	23.044	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.061	0.048	23.958	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.008	0.006	19.385	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.816	0.922	18.045	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.092	0.036	20.532	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.015	0.012	19.707	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.014	-0.012	17.251	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.011	-0.022	12.218	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.787	-0.887	14.095	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.058	0.027	16.091	0.035	0.035	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.028	-0.003	12.279	0.050	0.050	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.036	-0.040	7.996	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.009	-0.005	12.367	0.098	0.098	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.009	-0.002	15.380	0.044	0.044	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.882	0.970	6.171	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.031	-0.010	5.564	0.206	0.206	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.033	0.044	12.499	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.073	-0.060	14.971	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.915	0.951	15.561	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.916	-0.939	14.943	0.311	0.311	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.070	0.042	14.608	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.916	0.948	18.255	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.012	18.958	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.032	0.018	19.860	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.007	-0.008	19.130	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.890	0.953	14.389	0.177	0.177	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.084	0.045	11.499	0.029	0.029	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.008	-0.018	13.421	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.005	0.012	14.296	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.937	0.963	14.453	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.734	-0.812	9.562	-0.396	-0.396	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.062	-0.030	12.839	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.018	-0.010	15.050	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.047	0.028	11.335	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.940	0.962	8.774	1.064	1.064	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.002	-0.006	13.251	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.029	0.017	16.550	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.008	0.006	13.236	0.023	0.023	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.030	0.001	15.151	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.011	0.008	16.530	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.042	0.011	17.226	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.025	0.010	15.845	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.756	0.838	17.924	0.153	0.153	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.069	0.010	21.189	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.055	0.033	18.578	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.037	-0.025	19.295	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.877	0.951	22.735	0.037	0.037	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.948	-0.963	25.484	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.055	-0.022	23.547	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.037	-0.017	27.403	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.022	-0.003	23.253	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.012	-0.008	24.842	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.035	-0.018	20.871	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.794	-0.852	23.336	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.071	-0.071	22.651	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.081	0.033	24.800	0.021	0.021	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.029	-0.013	25.441	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.013	-0.012	27.475	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.878	-0.954	28.623	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.029	0.015	28.650	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.004	-0.009	29.804	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.029	-0.005	30.965	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.037	-0.007	32.733	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.893	0.930	31.815	0.171	0.171	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.024	-0.001	32.645	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.846	0.919	34.621	0.099	0.099	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.003	0.004	36.520	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.020	-0.032	31.745	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.818	-0.889	33.811	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.023	-0.032	26.903	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.061	-0.024	31.317	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.015	-0.013	33.711	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.031	0.018	29.683	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.079	-0.045	27.963	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.907	0.948	30.865	0.071	0.071	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.007	0.026	32.529	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.885	-0.951	31.857	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.072	-0.047	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.066	-0.026	25.290	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.039	0.024	29.635	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.001	28.525	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.736	-0.847	32.478	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.898	-0.958	35.910	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.956	-0.970	38.486	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.080	-0.048	36.671	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.759	-0.849	35.619	-0.101	-0.101	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.856	-0.926	36.900	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.020	0.001	38.699	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.024	-0.024	33.110	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.905	0.932	34.667	0.083	0.083	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.032	-0.021	36.110	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.028	-0.008	34.143	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.006	-0.002	30.604	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.003	-0.006	33.404	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.024	-0.019	36.358	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	0.018	31.390	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.002	-0.005	32.249	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.886	0.957	33.960	0.077	0.077	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.049	-0.027	35.558	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.016	0.016	32.947	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.846	-0.918	30.278	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.116	-0.081	25.908	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.007	0.000	27.865	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.010	0.004	25.421	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.022	-0.011	25.096	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.020	0.006	24.501	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.006	0.010	22.034	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.021	0.003	23.626	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.024	-0.035	19.720	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.843	0.908	22.857	0.146	0.146	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.021	0.024	21.996	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.882	0.923	24.100	0.118	0.118	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.067	0.033	27.142	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.040	-0.026	28.021	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.925	0.972	31.171	0.057	0.057	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.061	0.001	34.045	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.025	-0.014	34.335	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.039	0.007	33.488	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.876	0.926	31.000	0.108	0.108	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.022	0.008	24.642	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.030	0.005	24.747	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.002	0.008	25.592	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.026	-0.017	24.295	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.028	0.008	19.987	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.066	0.009	17.311	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.001	-0.011	15.251	0.037	0.037	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.010	0.000	16.244	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.002	-0.018	18.052	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.000	-0.010	12.797	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.026	0.000	12.298	-0.118	-0.118	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.950	1.020	13.498	0.412	0.412	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.057	0.014	14.924	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.837	-0.929	15.894	-0.456	-0.456	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.025	-0.007	13.664	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.922	0.954	7.740	1.089	1.089	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.017	0.021	11.782	-0.094	-0.094	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.002	14.067	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.950	-0.977	7.137	-2.020	-2.020	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.006	0.002	9.728	-0.208	-0.208	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.044	-0.015	10.754	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	MET	0	0.004	0.006	12.352	0.062	0.062	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.001	0.018	9.338	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.065	-0.031	10.120	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.037	-0.038	12.670	0.034	0.034	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.026	-0.022	13.765	0.075	0.075	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.003	0.032	15.188	0.074	0.074	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.881	0.934	16.166	0.465	0.465	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.024	0.006	18.553	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.006	0.002	16.053	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.807	-0.872	19.428	-0.275	-0.275	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.029	0.008	18.808	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.068	0.018	22.680	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.802	0.919	26.322	0.171	0.171	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.006	-0.002	25.119	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.002	-0.018	25.514	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.906	-0.953	27.570	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.013	-0.020	27.854	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.087	-0.040	29.168	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.017	-0.004	31.002	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.033	-0.005	33.476	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.921	0.965	35.284	0.116	0.116	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.071	0.019	35.708	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.034	-0.029	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.912	-0.952	37.693	-0.124	-0.124	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.004	0.003	27.818	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.016	-0.005	33.716	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.732	-0.842	31.311	-0.162	-0.162	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.020	-0.007	34.590	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.012	-0.002	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.836	-0.913	37.871	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.049	-0.039	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.959	39.040	0.071	0.071	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.002	0.002	35.554	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.028	-0.011	31.281	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.014	-0.014	35.193	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.085	-0.052	34.711	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.001	-0.018	28.324	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.880	0.955	30.014	0.132	0.132	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.003	0.001	26.903	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.013	-0.002	25.489	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.030	24.701	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.054	-0.029	20.306	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.030	0.020	23.654	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.004	-0.002	24.188	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.032	-0.027	20.090	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.003	-0.006	19.512	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.006	22.025	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.029	0.008	23.655	0.012	0.012	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.017	0.018	26.821	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.814	-0.899	28.735	-0.121	-0.121	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.910	-0.975	27.240	-0.158	-0.158	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.011	0.002	20.879	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.055	-0.026	24.321	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.026	0.007	18.792	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.950	0.992	22.202	0.253	0.253	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.013	0.000	18.031	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.015	-0.017	20.650	0.038	0.038	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.008	-0.010	18.171	-0.052	-0.052	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.851	0.927	17.815	0.398	0.398	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.034	0.013	22.463	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.049	-0.052	22.228	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.020	-0.002	18.922	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.065	-0.029	22.195	0.011	0.011	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.095	0.065	24.229	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.039	-0.006	27.958	0.009	0.009	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.009	-0.033	30.307	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.031	0.008	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.005	-0.007	25.754	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.973	0.988	29.417	0.085	0.085	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.035	-0.031	24.169	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.042	0.021	23.925	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.790	-0.914	24.853	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.070	-0.053	21.671	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.083	-0.040	23.936	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.019	0.005	26.438	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.016	-0.002	27.421	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.943	-0.974	29.334	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.061	-0.020	28.625	0.007	0.007	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.892	-0.953	30.383	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.100	-0.030	25.595	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.140	0.042	28.611	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.047	-0.018	24.409	0.011	0.011	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.942	0.998	28.287	0.018	0.018	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.022	-0.012	29.361	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	ARG	0	0.049	0.019	30.216	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.038	-0.024	25.646	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.882	-0.942	23.980	-0.167	-0.167	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.041	0.037	25.850	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.015	-0.008	25.942	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.021	0.008	19.234	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.020	0.013	21.963	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.024	0.024	23.213	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.974	0.992	19.972	0.170	0.170	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.003	0.003	19.049	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.019	-0.005	19.082	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.062	0.040	20.459	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.031	-0.021	14.670	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	CYS	0	-0.026	-0.014	15.964	-0.059	-0.059	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.740	-0.820	17.091	-0.198	-0.198	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.029	-0.010	15.958	0.026	0.026	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.023	-0.018	10.888	0.009	0.009	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.010	0.010	13.923	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.035	0.006	16.467	0.022	0.022	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.015	-0.015	11.699	0.029	0.029	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.024	-0.004	11.564	0.033	0.033	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.012	-0.005	13.568	0.037	0.037	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.042	0.018	16.213	0.029	0.029	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.728	-0.848	11.387	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.061	-0.020	13.218	0.035	0.035	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.029	-0.006	16.790	0.018	0.018	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.000	0.000	16.143	0.016	0.016	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.037	-0.028	13.154	0.008	0.008	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.043	0.030	17.651	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.004	0.003	20.959	0.004	0.004	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.057	-0.022	19.646	0.006	0.006	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.052	-0.028	22.500	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.964	0.994	24.070	0.076	0.076	0.000	0.000	0.000	0.000
355	A	355	ILE	0	0.045	0.014	27.705	0.008	0.008	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.920	-0.976	29.558	-0.043	-0.043	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.007	0.010	25.549	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.017	0.010	25.169	0.007	0.007	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.905	0.950	28.621	0.029	0.029	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.056	0.029	31.478	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	ILE	0	-0.018	-0.023	26.670	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.043	-0.027	25.313	0.005	0.005	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.099	-0.046	31.317	0.007	0.007	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.943	-0.977	34.149	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.049	0.018	30.584	0.001	0.001	0.000	0.000	0.000	0.000

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