FMO DATABASE

FMODB ID: 3JK1L

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	OptAll
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	-5286308.279531
FMO2-HF: Nuclear repulsion	5154310.093621
FMO2-HF: Total energy	-131998.18591
FMO2-MP2: Total energy	-132387.233989

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.
-19.571	-19.609	13.402	-6.678	-6.687	0.016

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 : -0.021 / 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	0.763	0.838	1.952	-9.013	-8.153	5.603	-3.005	-3.458	0.016
4	A	5	TYR	0	-0.032	0.006	6.122	0.190	0.190	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.027	0.002	8.499	0.057	0.057	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.843	0.902	7.020	0.064	0.064	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.008	-0.005	6.557	0.181	0.181	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.012	0.002	8.262	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.013	-0.027	10.749	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.016	-0.007	13.472	0.049	0.049	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.055	0.043	16.536	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.858	-0.960	19.153	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.072	-0.055	21.732	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.022	-0.014	23.610	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.002	0.006	25.166	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.942	0.965	26.170	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.028	0.008	24.385	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.082	-0.008	18.059	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.013	-0.015	18.496	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.008	-0.009	14.465	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.004	0.008	13.912	0.027	0.027	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.004	0.007	11.619	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.834	-0.907	12.009	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.078	0.033	11.736	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.013	-0.011	13.561	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.028	0.027	15.985	0.034	0.034	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.025	0.020	19.172	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.048	-0.052	22.498	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.009	0.017	19.473	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.009	-0.007	23.433	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.014	0.007	20.453	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.046	-0.048	24.590	0.019	0.019	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.799	-0.916	24.569	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.798	-0.867	25.224	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.772	-0.855	23.479	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.022	-0.001	19.820	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.002	-0.014	22.224	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.035	0.031	24.850	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.722	-0.857	19.758	-0.264	-0.264	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.030	-0.010	20.068	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.826	0.867	22.404	0.143	0.143	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.662	0.798	20.820	0.238	0.238	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.884	0.943	18.821	0.154	0.154	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.034	-0.017	22.157	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.879	0.934	25.207	0.142	0.142	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.045	0.032	24.375	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.031	-0.033	20.479	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.034	0.018	26.564	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.864	0.922	30.255	0.070	0.070	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.007	-0.006	33.483	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.010	0.000	34.230	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.736	0.843	29.646	0.065	0.065	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.026	0.023	33.516	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.980	0.963	35.625	0.030	0.030	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.001	0.007	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.797	-0.872	31.247	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.882	0.923	29.073	0.081	0.081	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.798	-0.878	23.545	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.038	-0.018	25.675	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.009	-0.006	22.112	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.799	-0.849	23.742	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.025	-0.027	22.232	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.031	-0.016	22.576	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.031	-0.040	20.412	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.049	0.024	20.835	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.003	0.005	21.873	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.944	0.977	24.599	0.087	0.087	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.011	-0.016	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.044	0.030	28.539	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.940	0.977	25.853	0.103	0.103	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.007	-0.011	20.200	0.014	0.014	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.023	-0.021	22.715	0.013	0.013	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.019	0.031	19.633	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.039	-0.021	18.483	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.025	-0.004	16.040	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.009	0.026	16.768	0.030	0.030	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.016	0.002	17.087	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.008	-0.004	16.990	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.035	-0.021	19.621	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.029	0.011	19.252	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.817	0.878	23.308	0.080	0.080	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.042	-0.005	24.050	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.852	0.946	26.785	0.079	0.079	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.833	-0.892	30.110	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	86	TRP	0	-0.007	-0.008	29.536	0.002	0.002	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.038	0.003	20.025	0.005	0.005	0.000	0.000	0.000	0.000
87	A	119	GLY	0	0.073	0.023	20.943	0.002	0.002	0.000	0.000	0.000	0.000
88	A	120	ILE	0	0.016	0.005	24.165	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.928	0.974	15.368	-0.330	-0.330	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.029	0.014	15.544	0.031	0.031	0.000	0.000	0.000	0.000
91	A	123	ASN	0	0.033	0.026	22.253	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	124	GLN	0	-0.017	0.006	23.938	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	125	ARG	1	0.905	0.930	26.644	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.808	-0.885	29.610	0.032	0.032	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.014	-0.015	25.650	0.006	0.006	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.932	0.973	25.031	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	129	ASN	0	-0.019	-0.022	24.615	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	130	ILE	0	-0.063	-0.017	19.858	0.012	0.012	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.027	0.006	20.500	0.002	0.002	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.804	-0.872	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.870	0.946	13.737	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.017	-0.011	16.825	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	135	SER	0	-0.034	-0.023	17.655	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.021	0.003	17.723	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.805	0.898	18.811	0.071	0.071	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.742	-0.835	13.101	-0.143	-0.143	0.000	0.000	0.000	0.000
107	A	139	THR	0	-0.014	-0.024	14.763	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	140	ALA	0	-0.014	-0.002	15.852	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	141	ALA	0	0.040	0.022	15.199	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.819	0.876	9.629	0.139	0.139	0.000	0.000	0.000	0.000
111	A	143	VAL	0	0.012	0.001	13.151	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	144	ALA	0	-0.005	0.001	16.042	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.016	0.001	11.278	0.002	0.002	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.040	0.016	13.553	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.018	0.000	14.334	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	148	VAL	0	0.009	0.011	16.268	0.017	0.017	0.000	0.000	0.000	0.000
117	A	149	CYS	0	-0.046	-0.016	12.859	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	150	LYS	1	0.826	0.892	15.207	0.326	0.326	0.000	0.000	0.000	0.000
119	A	151	LYS	1	0.794	0.892	17.813	0.217	0.217	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.048	0.010	15.733	0.018	0.018	0.000	0.000	0.000	0.000
121	A	153	LEU	0	0.006	-0.003	14.546	0.023	0.023	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.056	-0.029	18.765	0.035	0.035	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.862	-0.933	22.182	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	156	PHE	0	-0.014	-0.005	19.477	0.020	0.020	0.000	0.000	0.000	0.000
125	A	157	GLY	0	-0.009	0.000	23.343	0.005	0.005	0.000	0.000	0.000	0.000
126	A	158	ILE	0	-0.031	0.000	18.078	0.006	0.006	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.882	0.941	21.368	0.211	0.211	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.013	-0.010	15.202	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.029	0.024	19.416	0.023	0.023	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.075	-0.070	19.241	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	163	PHE	0	0.034	0.025	21.357	0.016	0.016	0.000	0.000	0.000	0.000
132	A	164	VAL	0	-0.008	-0.008	23.153	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.028	-0.027	24.147	0.005	0.005	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.004	0.004	25.962	0.008	0.008	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.025	0.001	26.290	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	168	GLY	0	0.007	0.004	28.121	0.006	0.006	0.000	0.000	0.000	0.000
137	A	169	GLN	0	-0.043	-0.028	29.610	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.834	0.926	31.680	0.064	0.064	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.883	-0.959	28.704	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	172	VAL	0	-0.002	0.004	30.099	0.005	0.005	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.791	-0.899	31.795	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.846	-0.921	33.960	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.062	-0.023	27.997	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.784	0.886	29.434	0.073	0.073	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.811	-0.864	30.780	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	178	LYS	1	0.846	0.915	25.835	0.136	0.136	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.050	-0.064	27.893	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	180	TYR	0	-0.065	-0.072	25.305	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	PHE	0	0.010	0.005	23.740	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.012	0.000	24.885	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.042	-0.024	27.411	0.007	0.007	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.041	0.011	26.397	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.854	-0.915	27.475	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.937	0.972	29.968	0.115	0.115	0.000	0.000	0.000	0.000
155	A	187	LEU	0	-0.018	0.002	23.570	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.008	0.003	26.337	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.015	-0.003	27.437	0.004	0.004	0.000	0.000	0.000	0.000
158	A	190	TYR	0	-0.008	-0.024	27.450	0.010	0.010	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.015	0.022	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.926	-0.977	26.337	-0.159	-0.159	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.903	0.950	29.266	0.112	0.112	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.016	0.006	26.608	0.006	0.006	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.803	-0.910	25.490	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.925	-0.953	28.928	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	197	SER	0	-0.076	-0.035	30.083	0.006	0.006	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.852	-0.911	30.042	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.056	-0.040	29.061	0.002	0.002	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.779	0.881	22.179	0.185	0.185	0.000	0.000	0.000	0.000
169	A	201	ILE	0	0.031	0.028	26.508	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	202	PRO	0	-0.005	0.001	27.783	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.053	-0.035	30.226	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	PRO	0	0.096	0.059	33.142	0.004	0.004	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.892	-0.942	35.124	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	206	LYS	1	0.832	0.914	34.662	0.077	0.077	0.000	0.000	0.000	0.000
175	A	207	ASP	-1	-0.757	-0.855	33.376	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	208	GLU	-1	-0.804	-0.905	35.586	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.855	-0.893	37.658	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	210	PHE	0	-0.009	-0.031	31.053	0.002	0.002	0.000	0.000	0.000	0.000
179	A	211	LYS	1	0.796	0.882	34.936	0.068	0.068	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.000	0.002	36.229	0.004	0.004	0.000	0.000	0.000	0.000
181	A	213	TYR	0	0.004	0.008	32.615	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	ILE	0	-0.023	-0.024	31.589	0.002	0.002	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.906	-0.954	34.724	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.821	-0.881	37.543	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	217	VAL	0	-0.026	-0.014	33.877	0.004	0.004	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.827	0.905	31.081	0.047	0.047	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.933	-0.966	36.178	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	220	LYS	1	0.715	0.837	37.865	0.032	0.032	0.000	0.000	0.000	0.000
189	A	221	GLY	0	-0.023	-0.002	37.056	0.003	0.003	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.912	-0.945	33.003	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	223	SER	0	-0.120	-0.072	28.380	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.036	0.006	28.543	0.000	0.000	0.000	0.000	0.000	0.000
193	A	225	GLY	0	-0.020	-0.010	24.624	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	GLY	0	0.026	0.002	23.658	0.002	0.002	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.047	-0.007	21.476	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.025	0.019	16.463	0.005	0.005	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.703	-0.814	19.915	-0.187	-0.187	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.005	-0.010	15.530	0.009	0.009	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.000	-0.003	18.232	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.009	-0.005	16.819	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	233	LEU	0	0.004	0.007	18.946	0.019	0.019	0.000	0.000	0.000	0.000
202	A	234	ASN	0	-0.016	-0.039	21.541	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.009	0.021	16.436	0.000	0.000	0.000	0.000	0.000	0.000
204	A	236	PRO	0	0.041	0.034	18.997	0.014	0.014	0.000	0.000	0.000	0.000
205	A	237	PRO	0	0.050	0.027	19.114	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	238	GLY	0	-0.008	0.009	18.290	0.021	0.021	0.000	0.000	0.000	0.000
207	A	239	LEU	0	0.027	0.021	13.956	0.026	0.026	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.062	0.024	11.136	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	241	SER	0	-0.049	-0.041	11.496	0.148	0.148	0.000	0.000	0.000	0.000
210	A	242	HIS	0	0.078	0.023	11.927	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.038	-0.010	12.833	0.035	0.035	0.000	0.000	0.000	0.000
212	A	244	GLN	0	0.041	0.017	9.280	0.034	0.034	0.000	0.000	0.000	0.000
213	A	245	TRP	0	0.033	0.008	6.417	-0.167	-0.167	0.000	0.000	0.000	0.000
214	A	246	ASP	-1	-0.853	-0.913	4.297	1.562	1.639	-0.001	-0.009	-0.067	0.000
215	A	247	ARG	1	0.822	0.897	5.626	-0.662	-0.662	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.798	0.924	8.089	0.200	0.200	0.000	0.000	0.000	0.000
217	A	249	ILE	0	0.014	-0.005	8.389	-0.335	-0.335	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.778	-0.877	9.459	-0.731	-0.731	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.017	0.007	8.056	0.035	0.035	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.784	0.867	3.720	1.970	2.183	0.000	-0.055	-0.158	0.000
221	A	253	ILE	0	0.009	0.008	5.805	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	254	ALA	0	0.022	0.010	9.041	0.128	0.128	0.000	0.000	0.000	0.000
223	A	255	GLN	0	-0.028	-0.030	2.135	-10.899	-12.087	7.800	-3.609	-3.004	0.000
224	A	256	ALA	0	0.000	0.000	6.071	0.383	0.383	0.000	0.000	0.000	0.000
225	A	257	MET	0	0.011	0.027	6.935	0.297	0.297	0.000	0.000	0.000	0.000
226	A	258	MET	0	-0.001	0.005	9.826	0.122	0.122	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.073	-0.035	7.248	0.143	0.143	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.016	0.008	9.408	0.041	0.041	0.000	0.000	0.000	0.000
229	A	261	GLN	0	0.038	0.003	12.648	0.021	0.021	0.000	0.000	0.000	0.000
230	A	262	ALA	0	-0.021	-0.020	15.840	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	263	ILE	0	-0.008	0.022	14.025	0.004	0.004	0.000	0.000	0.000	0.000
232	A	264	LYS	1	0.905	0.929	15.804	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.013	0.024	17.069	0.019	0.019	0.000	0.000	0.000	0.000
234	A	266	VAL	0	-0.025	-0.010	12.077	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	267	GLU	-1	-0.801	-0.884	15.472	-0.138	-0.138	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.007	-0.006	12.830	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.048	0.019	16.962	0.037	0.037	0.000	0.000	0.000	0.000
238	A	270	LEU	0	-0.046	-0.024	20.565	0.008	0.008	0.000	0.000	0.000	0.000
239	A	271	GLY	0	-0.016	0.000	19.799	0.015	0.015	0.000	0.000	0.000	0.000
240	A	272	PHE	0	-0.036	-0.042	19.049	0.016	0.016	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.821	-0.892	22.811	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.009	0.003	23.302	0.009	0.009	0.000	0.000	0.000	0.000
243	A	275	ALA	0	-0.049	-0.024	23.488	0.009	0.009	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.877	0.947	25.509	0.088	0.088	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.839	0.926	28.651	0.099	0.099	0.000	0.000	0.000	0.000
246	A	278	PHE	0	0.027	0.012	29.900	0.001	0.001	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.063	0.024	29.173	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	280	SER	0	-0.002	-0.013	29.938	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	281	GLN	0	-0.024	-0.006	31.529	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	282	VAL	0	-0.016	-0.008	25.230	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	283	HIS	0	-0.028	-0.009	26.626	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	284	ASP	-1	-0.733	-0.817	25.063	-0.152	-0.152	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.884	-0.947	28.119	-0.078	-0.078	0.000	0.000	0.000	0.000
254	A	286	ILE	0	-0.002	-0.004	28.120	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	287	GLY	0	0.035	0.019	30.529	0.009	0.009	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.021	0.000	31.169	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.049	-0.036	33.414	0.003	0.003	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.878	-0.928	34.668	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	291	GLY	0	-0.020	-0.001	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	292	LYS	1	0.807	0.916	30.615	0.113	0.113	0.000	0.000	0.000	0.000
261	A	293	GLY	0	0.076	0.051	30.162	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	294	TYR	0	-0.037	-0.030	27.642	0.002	0.002	0.000	0.000	0.000	0.000
263	A	295	PHE	0	-0.039	-0.023	27.213	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.806	0.868	24.360	0.158	0.158	0.000	0.000	0.000	0.000
265	A	297	HIS	0	-0.005	-0.008	28.549	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.062	-0.059	28.585	0.006	0.006	0.000	0.000	0.000	0.000
267	A	299	ASN	0	-0.032	-0.053	22.010	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	300	ASN	0	-0.001	-0.014	23.769	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	301	LEU	0	0.002	0.003	20.910	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	302	GLY	0	0.016	0.000	19.377	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	303	GLY	0	0.029	0.023	18.280	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	304	THR	0	-0.105	-0.061	14.437	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	305	GLU	-1	-0.704	-0.817	17.572	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	306	GLY	0	0.036	0.017	17.719	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	307	GLY	0	-0.028	-0.022	13.730	0.025	0.025	0.000	0.000	0.000	0.000
276	A	308	ILE	0	-0.076	-0.004	12.915	-0.089	-0.089	0.000	0.000	0.000	0.000
277	A	309	THR	0	0.036	0.006	14.498	0.012	0.012	0.000	0.000	0.000	0.000
278	A	310	ASN	0	-0.010	-0.024	16.821	0.049	0.049	0.000	0.000	0.000	0.000
279	A	311	GLY	0	-0.032	0.008	20.402	0.029	0.029	0.000	0.000	0.000	0.000
280	A	312	MET	0	-0.012	0.009	22.425	0.007	0.007	0.000	0.000	0.000	0.000
281	A	313	PRO	0	-0.007	-0.003	21.172	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	314	ILE	0	-0.010	0.015	14.834	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.008	-0.003	18.193	0.011	0.011	0.000	0.000	0.000	0.000
284	A	316	VAL	0	0.008	-0.005	13.444	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	317	ARG	1	0.828	0.912	16.743	0.189	0.189	0.000	0.000	0.000	0.000
286	A	318	VAL	0	-0.009	-0.019	15.013	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.030	0.025	17.453	0.022	0.022	0.000	0.000	0.000	0.000
288	A	320	MET	0	-0.043	-0.012	18.392	0.003	0.003	0.000	0.000	0.000	0.000
289	A	321	LYS	1	0.919	0.945	20.177	0.012	0.012	0.000	0.000	0.000	0.000
290	A	322	PRO	0	0.065	0.025	22.375	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	323	ILE	0	0.024	0.012	22.013	0.011	0.011	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.047	-0.023	24.086	0.003	0.003	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.050	0.049	26.584	0.003	0.003	0.000	0.000	0.000	0.000
294	A	350	ILE	0	0.014	0.005	27.966	0.002	0.002	0.000	0.000	0.000	0.000
295	A	351	VAL	0	0.007	-0.002	26.748	0.005	0.005	0.000	0.000	0.000	0.000
296	A	352	ALA	0	0.032	0.015	22.354	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	353	VAL	0	0.014	0.015	21.620	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	354	PRO	0	0.060	0.036	21.993	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	355	ALA	0	0.026	0.035	21.282	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	356	ALA	0	-0.045	-0.026	18.018	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	357	SER	0	-0.010	-0.004	17.237	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	358	VAL	0	0.030	0.027	17.995	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	359	VAL	0	-0.031	-0.032	13.569	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	360	GLY	0	0.040	0.009	13.550	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	361	GLU	-1	-0.713	-0.801	13.583	-0.371	-0.371	0.000	0.000	0.000	0.000
306	A	362	ALA	0	-0.046	-0.007	13.948	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	363	MET	0	-0.016	-0.009	7.087	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	364	LEU	0	0.011	0.007	9.458	-0.269	-0.269	0.000	0.000	0.000	0.000
309	A	365	ALA	0	0.021	-0.001	11.718	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	366	ILE	0	-0.009	-0.010	7.355	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	367	VAL	0	-0.026	-0.013	6.057	-0.149	-0.149	0.000	0.000	0.000	0.000
312	A	368	LEU	0	0.009	-0.006	8.439	0.045	0.045	0.000	0.000	0.000	0.000
313	A	369	ALA	0	0.013	0.014	12.023	0.109	0.109	0.000	0.000	0.000	0.000
314	A	370	ASP	-1	-0.735	-0.863	6.849	-1.771	-1.771	0.000	0.000	0.000	0.000
315	A	371	ALA	0	0.006	0.000	9.949	0.206	0.206	0.000	0.000	0.000	0.000
316	A	372	LEU	0	-0.027	-0.007	11.204	0.156	0.156	0.000	0.000	0.000	0.000
317	A	373	LEU	0	-0.001	-0.011	12.554	0.089	0.089	0.000	0.000	0.000	0.000
318	A	374	GLU	-1	-0.772	-0.855	9.428	-0.387	-0.387	0.000	0.000	0.000	0.000
319	A	375	LYS	1	0.790	0.910	12.130	0.296	0.296	0.000	0.000	0.000	0.000
320	A	376	LEU	0	-0.033	-0.004	15.439	0.046	0.046	0.000	0.000	0.000	0.000
321	A	377	GLY	0	0.018	0.015	15.867	0.044	0.044	0.000	0.000	0.000	0.000
322	A	378	GLY	0	0.005	-0.002	16.774	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	379	ASP	-1	-0.902	-0.950	18.065	-0.128	-0.128	0.000	0.000	0.000	0.000
324	A	380	PHE	0	-0.043	-0.031	20.259	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	381	MET	0	0.028	0.012	21.121	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.861	-0.926	23.380	-0.139	-0.139	0.000	0.000	0.000	0.000
327	A	383	GLU	-1	-0.810	-0.877	22.459	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	384	VAL	0	-0.001	-0.003	18.996	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	385	LYS	1	0.848	0.924	22.127	0.159	0.159	0.000	0.000	0.000	0.000
330	A	386	LYS	1	0.866	0.941	24.770	0.098	0.098	0.000	0.000	0.000	0.000
331	A	387	ARG	1	0.824	0.878	19.743	0.109	0.109	0.000	0.000	0.000	0.000
332	A	388	PHE	0	-0.005	-0.006	20.843	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	389	GLU	-1	-0.907	-0.971	23.416	-0.121	-0.121	0.000	0.000	0.000	0.000
334	A	390	ASP	-1	-0.835	-0.900	26.443	-0.089	-0.089	0.000	0.000	0.000	0.000
335	A	391	TYR	0	-0.035	-0.038	20.727	0.011	0.011	0.000	0.000	0.000	0.000
336	A	392	VAL	0	0.011	-0.009	24.203	0.000	0.000	0.000	0.000	0.000	0.000
337	A	393	ASN	0	-0.008	-0.008	26.226	0.003	0.003	0.000	0.000	0.000	0.000
338	A	394	HIS	0	0.004	0.022	25.464	0.010	0.010	0.000	0.000	0.000	0.000
339	A	395	VAL	0	-0.036	-0.027	23.727	0.004	0.004	0.000	0.000	0.000	0.000
340	A	396	LYS	1	0.879	0.943	26.954	0.139	0.139	0.000	0.000	0.000	0.000
341	A	397	SER	0	-0.024	-0.016	30.411	0.007	0.007	0.000	0.000	0.000	0.000
342	A	398	PHE	0	-0.045	-0.009	27.082	0.009	0.009	0.000	0.000	0.000	0.000

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