FMO DATABASE

FMODB ID: JQ459

Calculation Name: 1Q1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q1L

Chain ID: A

ChEMBL ID:

UniProt ID: O66493

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	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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5281168.850611
FMO2-HF: Nuclear repulsion	5149171.455357
FMO2-HF: Total energy	-131997.395254
FMO2-MP2: Total energy	-132386.565634

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-19.084	-14.129	4.725	-4.455	-5.224	0.018

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.005

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	4	ARG	1	0.775	0.864	2.077	-12.230	-9.097	3.422	-3.114	-3.441	0.022
4	A	5	TYR	0	-0.030	-0.006	5.787	0.225	0.225	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.019	0.008	8.231	0.089	0.089	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.856	0.909	6.532	0.160	0.160	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.008	-0.004	6.595	0.345	0.345	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.019	0.007	7.746	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.005	-0.019	10.261	0.022	0.022	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.017	-0.016	12.905	0.060	0.060	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.056	0.033	15.861	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.887	-0.957	18.781	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.078	-0.064	21.440	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.070	-0.038	23.219	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.028	0.018	24.948	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.929	0.971	25.589	0.035	0.035	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.027	-0.003	23.581	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.059	-0.004	18.274	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.013	-0.011	17.839	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.009	-0.007	13.939	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.004	0.012	13.351	0.032	0.032	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.002	0.003	11.071	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.859	-0.932	11.347	-0.379	-0.379	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.075	0.024	11.257	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.038	-0.015	13.121	0.016	0.016	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.030	0.027	15.823	0.040	0.040	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.013	0.012	18.704	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.074	-0.065	21.959	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.020	0.014	19.424	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.041	-0.029	23.348	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.005	0.015	19.950	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.033	-0.037	24.027	0.022	0.022	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.794	-0.915	24.256	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.820	-0.870	25.193	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.746	-0.834	23.452	-0.240	-0.240	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.002	0.002	19.887	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.024	-0.008	22.256	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.030	0.016	24.855	0.016	0.016	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.762	-0.879	19.894	-0.299	-0.299	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.049	-0.021	19.823	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.779	0.844	22.431	0.177	0.177	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.685	0.791	20.969	0.265	0.265	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.916	0.971	19.025	0.180	0.180	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.026	-0.011	22.304	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.929	0.966	25.277	0.161	0.161	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.054	0.024	24.304	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.061	-0.044	20.579	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.040	0.023	26.673	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.852	0.913	30.201	0.080	0.080	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.001	-0.007	33.348	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.013	0.001	34.388	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.763	0.860	29.320	0.080	0.080	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.011	0.017	33.614	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.982	0.965	35.707	0.041	0.041	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.024	0.002	31.750	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.816	-0.902	31.039	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.907	0.939	29.100	0.096	0.096	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.816	-0.890	23.823	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.032	-0.013	25.877	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.020	-0.020	21.674	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.854	-0.887	23.591	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.011	-0.030	21.827	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.028	-0.022	21.822	0.017	0.017	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.017	-0.021	20.214	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.034	0.017	20.557	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	0.005	21.575	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.963	0.988	24.331	0.131	0.131	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.022	-0.024	28.002	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.034	0.019	28.121	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.965	0.995	25.672	0.144	0.144	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.012	0.005	20.003	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.033	-0.023	22.654	0.015	0.015	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.062	0.038	19.439	0.015	0.015	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.046	-0.011	18.149	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.007	-0.010	15.585	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.004	0.005	16.137	0.050	0.050	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.000	0.017	16.341	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.010	0.002	16.957	0.021	0.021	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.010	-0.012	19.175	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.016	0.011	19.177	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.835	0.904	22.779	0.113	0.113	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.051	0.014	23.569	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.871	0.967	26.581	0.105	0.105	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.834	-0.878	29.892	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.011	-0.028	29.174	0.004	0.004	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.045	0.008	19.882	0.006	0.006	0.000	0.000	0.000	0.000
87	A	119	GLY	0	0.087	0.033	20.795	0.003	0.003	0.000	0.000	0.000	0.000
88	A	120	ILE	0	0.030	0.027	23.839	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.935	0.984	14.986	-0.412	-0.412	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.008	-0.008	14.880	0.028	0.028	0.000	0.000	0.000	0.000
91	A	123	ASN	0	0.023	0.017	21.547	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	124	GLN	0	-0.038	-0.019	23.617	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	125	ARG	1	0.909	0.935	26.345	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.780	-0.879	29.283	0.037	0.037	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.018	-0.022	25.421	0.006	0.006	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.940	0.980	25.139	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.006	-0.014	24.111	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	130	ILE	0	-0.063	-0.019	20.178	0.009	0.009	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.032	0.005	20.430	0.004	0.004	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.796	-0.864	21.545	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.903	0.974	13.160	0.010	0.010	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.043	-0.018	16.862	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	135	SER	0	-0.004	-0.022	17.362	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.017	0.028	17.681	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.805	0.886	18.694	0.094	0.094	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.737	-0.847	12.757	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	139	THR	0	-0.019	-0.028	14.526	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	140	ALA	0	-0.017	-0.008	15.610	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	141	ALA	0	0.035	0.015	15.010	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.827	0.894	9.785	0.175	0.175	0.000	0.000	0.000	0.000
111	A	143	VAL	0	0.011	-0.003	13.217	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	144	ALA	0	0.004	0.015	16.004	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.011	0.003	10.685	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.044	0.014	13.401	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.023	-0.004	14.151	0.008	0.008	0.000	0.000	0.000	0.000
116	A	148	VAL	0	-0.004	0.004	15.764	0.025	0.025	0.000	0.000	0.000	0.000
117	A	149	CYS	0	-0.038	-0.014	12.760	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	150	LYS	1	0.832	0.902	15.256	0.379	0.379	0.000	0.000	0.000	0.000
119	A	151	LYS	1	0.799	0.894	17.774	0.278	0.278	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.053	0.012	15.760	0.022	0.022	0.000	0.000	0.000	0.000
121	A	153	LEU	0	0.011	-0.003	14.514	0.028	0.028	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.049	-0.019	18.759	0.041	0.041	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.865	-0.924	21.971	-0.209	-0.209	0.000	0.000	0.000	0.000
124	A	156	PHE	0	-0.021	-0.016	19.602	0.023	0.023	0.000	0.000	0.000	0.000
125	A	157	GLY	0	-0.020	-0.007	23.158	0.010	0.010	0.000	0.000	0.000	0.000
126	A	158	ILE	0	-0.038	-0.009	17.891	0.009	0.009	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.921	0.966	20.930	0.224	0.224	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.040	-0.005	15.218	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.033	0.024	19.403	0.021	0.021	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.071	-0.067	19.484	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	163	PHE	0	0.038	0.017	21.616	0.015	0.015	0.000	0.000	0.000	0.000
132	A	164	VAL	0	-0.021	-0.015	23.525	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.015	-0.023	24.215	0.006	0.006	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.021	0.016	26.240	0.008	0.008	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.013	0.006	26.345	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	168	GLY	0	-0.009	0.003	28.050	0.006	0.006	0.000	0.000	0.000	0.000
137	A	169	GLN	0	-0.015	-0.025	29.640	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.829	0.934	32.287	0.063	0.063	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.877	-0.958	28.926	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	172	VAL	0	-0.022	-0.012	29.954	0.004	0.004	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.778	-0.902	31.581	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.852	-0.913	33.849	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.064	-0.028	28.034	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.801	0.897	29.429	0.069	0.069	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.832	-0.878	30.684	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	178	LYS	1	0.810	0.887	25.886	0.133	0.133	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.011	-0.025	27.961	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	180	TYR	0	-0.073	-0.072	25.662	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.012	0.005	23.589	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.016	-0.008	25.019	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.040	-0.027	27.523	0.009	0.009	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.039	0.018	26.511	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.852	-0.927	27.535	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.983	0.992	30.159	0.115	0.115	0.000	0.000	0.000	0.000
155	A	187	LEU	0	-0.035	0.001	23.639	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.006	-0.004	26.177	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.007	0.005	27.387	0.005	0.005	0.000	0.000	0.000	0.000
158	A	190	TYR	0	-0.020	-0.034	27.465	0.010	0.010	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.003	0.020	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.918	-0.976	26.542	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.899	0.959	29.543	0.121	0.121	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.024	0.010	26.810	0.006	0.006	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.819	-0.895	25.614	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.965	-0.968	29.050	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	197	SER	0	-0.070	-0.047	30.354	0.007	0.007	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.876	-0.924	30.361	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.060	-0.048	28.903	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.778	0.875	22.362	0.200	0.200	0.000	0.000	0.000	0.000
169	A	201	ILE	0	0.011	0.010	26.856	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	202	PRO	0	0.012	-0.002	27.903	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.045	-0.023	30.403	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	PRO	0	0.111	0.061	33.195	0.005	0.005	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.880	-0.926	35.127	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	206	LYS	1	0.849	0.910	34.991	0.079	0.079	0.000	0.000	0.000	0.000
175	A	207	ASP	-1	-0.748	-0.845	33.700	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	208	GLU	-1	-0.815	-0.904	35.895	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.832	-0.890	37.918	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	210	PHE	0	-0.021	-0.045	31.255	0.003	0.003	0.000	0.000	0.000	0.000
179	A	211	LYS	1	0.770	0.868	34.977	0.073	0.073	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.003	0.016	36.461	0.004	0.004	0.000	0.000	0.000	0.000
181	A	213	TYR	0	0.001	0.007	32.615	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.001	-0.016	31.738	0.002	0.002	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.898	-0.928	35.043	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.847	-0.906	37.888	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	217	VAL	0	-0.031	-0.030	34.098	0.004	0.004	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.860	0.928	31.445	0.050	0.050	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.939	-0.956	36.179	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	220	LYS	1	0.717	0.843	38.136	0.031	0.031	0.000	0.000	0.000	0.000
189	A	221	GLY	0	-0.039	-0.008	36.533	0.003	0.003	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.903	-0.944	33.374	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	223	SER	0	-0.124	-0.070	28.304	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.055	0.010	28.707	0.001	0.001	0.000	0.000	0.000	0.000
193	A	225	GLY	0	-0.029	-0.018	24.732	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	226	GLY	0	0.020	-0.013	23.588	0.000	0.000	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.034	0.000	21.515	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.008	0.018	16.447	0.002	0.002	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.694	-0.810	19.905	-0.182	-0.182	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.021	-0.017	15.691	0.003	0.003	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.019	0.003	18.220	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.034	0.004	16.715	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	233	LEU	0	-0.037	-0.017	18.868	0.018	0.018	0.000	0.000	0.000	0.000
202	A	234	ASN	0	-0.029	-0.044	21.550	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.025	0.031	16.596	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	236	PRO	0	0.018	0.022	19.116	0.023	0.023	0.000	0.000	0.000	0.000
205	A	237	PRO	0	0.059	0.031	19.277	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	238	GLY	0	-0.001	0.004	18.536	0.014	0.014	0.000	0.000	0.000	0.000
207	A	239	LEU	0	0.011	0.016	13.967	0.012	0.012	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.049	0.026	11.282	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	241	SER	0	-0.038	-0.043	11.936	0.126	0.126	0.000	0.000	0.000	0.000
210	A	242	HIS	0	0.084	0.029	12.748	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.045	-0.014	13.607	0.043	0.043	0.000	0.000	0.000	0.000
212	A	244	GLN	0	0.034	0.019	10.324	0.050	0.050	0.000	0.000	0.000	0.000
213	A	245	TRP	0	0.042	0.006	6.967	-0.152	-0.152	0.000	0.000	0.000	0.000
214	A	246	ASP	-1	-0.867	-0.919	5.412	1.409	1.409	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.813	0.895	6.392	-0.455	-0.455	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.847	0.948	8.968	0.060	0.060	0.000	0.000	0.000	0.000
217	A	249	ILE	0	0.029	-0.004	8.926	-0.248	-0.248	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.795	-0.885	9.871	-0.586	-0.586	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.026	0.012	8.507	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.800	0.882	4.305	1.569	1.678	-0.001	-0.017	-0.090	0.000
221	A	253	ILE	0	-0.003	0.004	6.331	-0.205	-0.205	0.000	0.000	0.000	0.000
222	A	254	ALA	0	0.022	0.006	9.080	0.076	0.076	0.000	0.000	0.000	0.000
223	A	255	GLN	0	-0.026	-0.011	2.723	-6.182	-4.469	1.304	-1.324	-1.693	-0.004
224	A	256	ALA	0	0.014	0.003	6.148	0.319	0.319	0.000	0.000	0.000	0.000
225	A	257	MET	0	0.012	0.011	6.977	0.276	0.276	0.000	0.000	0.000	0.000
226	A	258	MET	0	-0.007	0.003	10.001	0.112	0.112	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.075	-0.024	7.368	0.133	0.133	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.042	-0.013	9.529	0.058	0.058	0.000	0.000	0.000	0.000
229	A	261	GLN	0	0.052	0.006	12.489	0.032	0.032	0.000	0.000	0.000	0.000
230	A	262	ALA	0	-0.052	-0.036	15.514	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	263	ILE	0	-0.003	0.027	14.067	0.006	0.006	0.000	0.000	0.000	0.000
232	A	264	LYS	1	0.917	0.939	15.374	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.008	0.011	16.935	0.023	0.023	0.000	0.000	0.000	0.000
234	A	266	VAL	0	-0.020	-0.012	12.367	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	267	GLU	-1	-0.785	-0.869	15.724	-0.120	-0.120	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.006	-0.001	13.125	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.049	0.023	17.268	0.031	0.031	0.000	0.000	0.000	0.000
238	A	270	LEU	0	-0.056	-0.040	20.825	0.006	0.006	0.000	0.000	0.000	0.000
239	A	271	GLY	0	-0.022	0.000	20.476	0.008	0.008	0.000	0.000	0.000	0.000
240	A	272	PHE	0	-0.017	-0.036	19.832	0.017	0.017	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.839	-0.903	23.492	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.017	-0.002	23.782	0.008	0.008	0.000	0.000	0.000	0.000
243	A	275	ALA	0	-0.055	-0.018	23.953	0.007	0.007	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.898	0.958	25.930	0.064	0.064	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.849	0.932	28.874	0.088	0.088	0.000	0.000	0.000	0.000
246	A	278	PHE	0	0.011	0.003	30.239	0.003	0.003	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.061	0.020	29.421	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	280	SER	0	0.006	-0.011	30.256	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	281	GLN	0	-0.014	0.002	32.067	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	282	VAL	0	-0.028	-0.011	25.660	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	283	HIS	0	-0.019	-0.015	27.627	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	284	ASP	-1	-0.730	-0.822	25.219	-0.146	-0.146	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.947	-0.976	28.325	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	286	ILE	0	0.004	-0.003	28.230	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	287	GLY	0	0.045	0.020	30.823	0.009	0.009	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.010	-0.016	31.782	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.069	-0.039	33.921	0.004	0.004	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.854	-0.920	35.090	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	291	GLY	0	-0.015	0.005	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	292	LYS	1	0.819	0.910	30.775	0.120	0.120	0.000	0.000	0.000	0.000
261	A	293	GLY	0	0.055	0.049	30.632	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	294	TYR	0	-0.017	-0.018	28.143	0.004	0.004	0.000	0.000	0.000	0.000
263	A	295	PHE	0	-0.048	-0.030	27.622	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.817	0.879	24.483	0.155	0.155	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.025	0.002	28.752	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.042	-0.038	28.831	0.007	0.007	0.000	0.000	0.000	0.000
267	A	299	ASN	0	-0.052	-0.061	22.247	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	300	ASN	0	0.002	-0.009	24.247	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	301	LEU	0	-0.004	0.003	21.008	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	302	GLY	0	0.029	0.014	19.546	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	303	GLY	0	0.013	0.015	18.496	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	304	THR	0	-0.086	-0.041	14.729	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	305	GLU	-1	-0.719	-0.829	17.796	-0.127	-0.127	0.000	0.000	0.000	0.000
274	A	306	GLY	0	-0.015	-0.008	17.995	0.000	0.000	0.000	0.000	0.000	0.000
275	A	307	GLY	0	-0.018	-0.014	13.689	0.025	0.025	0.000	0.000	0.000	0.000
276	A	308	ILE	0	-0.021	0.014	13.409	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	309	THR	0	0.003	-0.008	14.879	0.013	0.013	0.000	0.000	0.000	0.000
278	A	310	ASN	0	-0.021	-0.049	17.233	0.042	0.042	0.000	0.000	0.000	0.000
279	A	311	GLY	0	-0.018	0.027	20.679	0.025	0.025	0.000	0.000	0.000	0.000
280	A	312	MET	0	-0.023	0.002	22.566	0.009	0.009	0.000	0.000	0.000	0.000
281	A	313	PRO	0	-0.011	-0.008	21.217	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	314	ILE	0	-0.005	0.014	14.923	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.015	-0.007	18.369	0.003	0.003	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.004	-0.006	13.723	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	317	ARG	1	0.820	0.901	17.019	0.175	0.175	0.000	0.000	0.000	0.000
286	A	318	VAL	0	-0.006	-0.009	15.214	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.044	0.029	17.637	0.020	0.020	0.000	0.000	0.000	0.000
288	A	320	MET	0	-0.033	-0.009	18.365	0.003	0.003	0.000	0.000	0.000	0.000
289	A	321	LYS	1	0.883	0.935	20.141	0.009	0.009	0.000	0.000	0.000	0.000
290	A	322	PRO	0	0.075	0.024	22.369	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	323	ILE	0	0.016	0.005	21.753	0.013	0.013	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.034	-0.018	24.138	0.004	0.004	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.057	0.053	26.745	0.003	0.003	0.000	0.000	0.000	0.000
294	A	350	ILE	0	-0.025	-0.018	27.910	0.002	0.002	0.000	0.000	0.000	0.000
295	A	351	VAL	0	0.013	0.010	26.767	0.000	0.000	0.000	0.000	0.000	0.000
296	A	352	ALA	0	0.074	0.022	22.636	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	353	VAL	0	-0.003	0.006	21.868	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	354	PRO	0	0.061	0.042	22.020	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	355	ALA	0	0.035	0.041	21.387	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	356	ALA	0	-0.038	-0.017	18.203	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	357	SER	0	0.004	-0.002	17.389	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	358	VAL	0	0.030	0.019	18.274	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	359	VAL	0	-0.043	-0.032	13.531	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	360	GLY	0	0.015	-0.004	13.836	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	361	GLU	-1	-0.722	-0.803	13.827	-0.390	-0.390	0.000	0.000	0.000	0.000
306	A	362	ALA	0	-0.045	-0.010	13.890	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	363	MET	0	-0.018	-0.010	7.354	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	364	LEU	0	0.017	0.011	9.570	-0.263	-0.263	0.000	0.000	0.000	0.000
309	A	365	ALA	0	0.033	-0.002	11.892	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	366	ILE	0	-0.009	-0.007	7.412	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	367	VAL	0	-0.027	-0.010	6.218	-0.181	-0.181	0.000	0.000	0.000	0.000
312	A	368	LEU	0	0.008	-0.003	8.514	0.048	0.048	0.000	0.000	0.000	0.000
313	A	369	ALA	0	0.023	0.018	12.050	0.095	0.095	0.000	0.000	0.000	0.000
314	A	370	ASP	-1	-0.748	-0.869	7.036	-2.162	-2.162	0.000	0.000	0.000	0.000
315	A	371	ALA	0	0.002	-0.010	10.058	0.187	0.187	0.000	0.000	0.000	0.000
316	A	372	LEU	0	-0.033	-0.008	11.384	0.163	0.163	0.000	0.000	0.000	0.000
317	A	373	LEU	0	0.012	-0.003	12.444	0.095	0.095	0.000	0.000	0.000	0.000
318	A	374	GLU	-1	-0.775	-0.844	9.808	-0.408	-0.408	0.000	0.000	0.000	0.000
319	A	375	LYS	1	0.799	0.922	12.264	0.333	0.333	0.000	0.000	0.000	0.000
320	A	376	LEU	0	-0.029	-0.015	15.641	0.056	0.056	0.000	0.000	0.000	0.000
321	A	377	GLY	0	0.004	0.015	15.430	0.053	0.053	0.000	0.000	0.000	0.000
322	A	378	GLY	0	-0.019	-0.021	16.443	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	379	ASP	-1	-0.884	-0.940	17.309	-0.259	-0.259	0.000	0.000	0.000	0.000
324	A	380	PHE	0	-0.039	-0.021	19.432	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	381	MET	0	0.022	0.012	21.236	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.861	-0.933	23.239	-0.185	-0.185	0.000	0.000	0.000	0.000
327	A	383	GLU	-1	-0.817	-0.892	21.792	-0.163	-0.163	0.000	0.000	0.000	0.000
328	A	384	VAL	0	-0.014	-0.012	18.976	0.003	0.003	0.000	0.000	0.000	0.000
329	A	385	LYS	1	0.880	0.923	21.641	0.216	0.216	0.000	0.000	0.000	0.000
330	A	386	LYS	1	0.846	0.933	24.522	0.133	0.133	0.000	0.000	0.000	0.000
331	A	387	ARG	1	0.857	0.903	19.492	0.183	0.183	0.000	0.000	0.000	0.000
332	A	388	PHE	0	-0.005	0.001	20.966	0.000	0.000	0.000	0.000	0.000	0.000
333	A	389	GLU	-1	-0.908	-0.968	23.473	-0.153	-0.153	0.000	0.000	0.000	0.000
334	A	390	ASP	-1	-0.830	-0.889	26.369	-0.114	-0.114	0.000	0.000	0.000	0.000
335	A	391	TYR	0	-0.027	-0.038	20.965	0.015	0.015	0.000	0.000	0.000	0.000
336	A	392	VAL	0	-0.005	-0.015	24.307	0.005	0.005	0.000	0.000	0.000	0.000
337	A	393	ASN	0	-0.022	-0.012	26.290	0.008	0.008	0.000	0.000	0.000	0.000
338	A	394	HIS	0	-0.004	0.018	25.676	0.012	0.012	0.000	0.000	0.000	0.000
339	A	395	VAL	0	-0.037	-0.025	23.805	0.005	0.005	0.000	0.000	0.000	0.000
340	A	396	LYS	1	0.898	0.944	27.068	0.162	0.162	0.000	0.000	0.000	0.000
341	A	397	SER	0	-0.040	-0.019	30.254	0.008	0.008	0.000	0.000	0.000	0.000
342	A	398	PHE	0	-0.035	0.002	27.766	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)