FMO DATABASE

FMODB ID: Q1QKY

Calculation Name: 3QOD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QOD

Chain ID: A

ChEMBL ID:

UniProt ID: Q2ACK9

Base Structure: X-ray

Registration Date: 2023-06-20

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3818065.153914
FMO2-HF: Nuclear repulsion	3695634.424707
FMO2-HF: Total energy	-122430.729207
FMO2-MP2: Total energy	-122783.027512

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.
-1.843	0.876	-0.002	-1.125	-1.59	0

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 : 0.031 / q_NPA : -0.004

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].
3	A	4	ASP	-1	-0.878	-0.984	3.729	-3.994	-1.801	-0.021	-0.997	-1.174
4	A	5	VAL	0	0.030	-0.025	3.191	0.612	1.138	0.019	-0.128	-0.416
5	A	6	ASP	-1	-0.865	-0.929	5.559	-1.909	-1.909	0.000	0.000	0.000
6	A	7	LEU	0	-0.049	0.033	7.458	0.662	0.662	0.000	0.000	0.000
7	A	8	ILE	0	-0.014	0.035	7.345	0.269	0.269	0.000	0.000	0.000
8	A	9	LYS	1	0.912	0.954	8.384	1.278	1.278	0.000	0.000	0.000
9	A	10	ARG	1	0.914	0.942	10.837	0.796	0.796	0.000	0.000	0.000
10	A	11	LEU	0	-0.034	-0.030	12.887	0.131	0.131	0.000	0.000	0.000
11	A	12	GLY	0	0.000	0.030	14.066	0.091	0.091	0.000	0.000	0.000
12	A	13	PRO	0	-0.043	0.000	12.616	0.054	0.054	0.000	0.000	0.000
13	A	14	SER	0	0.035	0.008	15.802	0.015	0.015	0.000	0.000	0.000
14	A	15	ALA	0	0.056	0.017	16.338	-0.031	-0.031	0.000	0.000	0.000
15	A	16	MET	0	-0.008	-0.015	16.980	0.007	0.007	0.000	0.000	0.000
16	A	17	ASP	-1	-0.844	-0.926	16.839	-0.338	-0.338	0.000	0.000	0.000
17	A	18	GLN	0	-0.030	-0.024	10.894	0.015	0.015	0.000	0.000	0.000
18	A	19	ILE	0	0.003	0.001	13.460	-0.006	-0.006	0.000	0.000	0.000
19	A	20	MET	0	-0.003	0.012	15.501	0.028	0.028	0.000	0.000	0.000
20	A	21	LEU	0	-0.008	-0.008	11.749	0.021	0.021	0.000	0.000	0.000
21	A	22	TYR	0	0.009	0.011	7.803	0.058	0.058	0.000	0.000	0.000
22	A	23	LEU	0	-0.011	-0.004	12.787	0.067	0.067	0.000	0.000	0.000
23	A	24	ALA	0	0.016	0.000	15.367	0.039	0.039	0.000	0.000	0.000
24	A	25	PHE	0	-0.040	-0.034	8.562	0.036	0.036	0.000	0.000	0.000
25	A	26	SER	0	0.047	0.032	13.550	0.065	0.065	0.000	0.000	0.000
26	A	27	ALA	0	0.001	0.010	15.550	0.024	0.024	0.000	0.000	0.000
27	A	28	MET	0	-0.024	-0.011	17.498	0.008	0.008	0.000	0.000	0.000
28	A	29	ARG	1	0.873	0.969	10.018	0.021	0.021	0.000	0.000	0.000
29	A	30	THR	0	0.015	0.006	14.727	0.024	0.024	0.000	0.000	0.000
30	A	31	SER	0	-0.020	-0.026	16.451	0.007	0.007	0.000	0.000	0.000
31	A	32	GLY	0	-0.007	0.027	19.078	-0.003	-0.003	0.000	0.000	0.000
32	A	33	HIS	0	-0.005	-0.024	20.489	-0.008	-0.008	0.000	0.000	0.000
33	A	34	ARG	1	0.876	0.950	21.765	0.042	0.042	0.000	0.000	0.000
34	A	35	HIS	0	0.060	0.000	21.969	0.006	0.006	0.000	0.000	0.000
35	A	36	GLY	0	0.058	0.013	23.591	-0.009	-0.009	0.000	0.000	0.000
36	A	37	ALA	0	0.039	0.028	26.095	0.001	0.001	0.000	0.000	0.000
37	A	38	PHE	0	-0.017	0.009	19.488	0.004	0.004	0.000	0.000	0.000
38	A	39	LEU	0	-0.030	-0.026	22.869	-0.004	-0.004	0.000	0.000	0.000
39	A	40	ASP	-1	-0.903	-0.952	25.479	-0.079	-0.079	0.000	0.000	0.000
40	A	41	ALA	0	0.003	0.008	25.612	0.001	0.001	0.000	0.000	0.000
41	A	42	ALA	0	-0.001	-0.003	24.568	0.001	0.001	0.000	0.000	0.000
42	A	43	ALA	0	-0.014	-0.007	26.224	-0.002	-0.002	0.000	0.000	0.000
43	A	44	THR	0	-0.025	-0.022	29.725	0.005	0.005	0.000	0.000	0.000
44	A	45	ALA	0	0.022	0.003	27.479	0.006	0.006	0.000	0.000	0.000
45	A	46	ALA	0	-0.020	-0.001	29.521	0.000	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.875	0.930	30.657	0.073	0.073	0.000	0.000	0.000
47	A	48	CYS	0	-0.013	-0.004	32.246	0.006	0.006	0.000	0.000	0.000
48	A	49	ALA	0	0.011	0.024	31.344	0.003	0.003	0.000	0.000	0.000
49	A	50	ILE	0	0.005	0.000	33.402	0.004	0.004	0.000	0.000	0.000
50	A	51	TYR	0	-0.010	-0.005	36.449	0.004	0.004	0.000	0.000	0.000
51	A	52	MET	0	0.010	0.001	35.557	0.005	0.005	0.000	0.000	0.000
52	A	53	THR	0	0.042	0.006	36.856	0.003	0.003	0.000	0.000	0.000
53	A	54	TYR	0	-0.017	-0.027	38.884	0.003	0.003	0.000	0.000	0.000
54	A	55	LEU	0	-0.064	-0.012	41.235	0.004	0.004	0.000	0.000	0.000
55	A	56	GLU	-1	-0.942	-0.958	39.260	-0.068	-0.068	0.000	0.000	0.000
56	A	57	GLN	0	-0.063	-0.026	41.505	0.003	0.003	0.000	0.000	0.000
57	A	58	GLY	0	-0.045	-0.018	44.471	0.001	0.001	0.000	0.000	0.000
58	A	59	GLN	0	-0.007	-0.017	45.876	0.002	0.002	0.000	0.000	0.000
59	A	60	ASN	0	0.052	0.042	46.646	-0.001	-0.001	0.000	0.000	0.000
60	A	61	LEU	0	0.020	-0.008	45.416	-0.002	-0.002	0.000	0.000	0.000
61	A	62	ARG	1	0.917	0.950	44.887	0.048	0.048	0.000	0.000	0.000
62	A	63	MET	0	0.023	0.002	44.883	-0.002	-0.002	0.000	0.000	0.000
63	A	64	THR	0	0.075	0.046	40.161	-0.004	-0.004	0.000	0.000	0.000
64	A	65	GLY	0	-0.042	-0.024	40.418	-0.004	-0.004	0.000	0.000	0.000
65	A	66	HIS	0	0.007	0.016	40.366	-0.006	-0.006	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.021	38.571	-0.004	-0.004	0.000	0.000	0.000
67	A	68	HIS	0	-0.013	0.002	34.113	-0.001	-0.001	0.000	0.000	0.000
68	A	69	HIS	0	0.006	0.018	35.767	-0.003	-0.003	0.000	0.000	0.000
69	A	70	LEU	0	-0.034	-0.019	36.026	-0.001	-0.001	0.000	0.000	0.000
70	A	71	GLU	-1	-0.853	-0.937	39.206	-0.059	-0.059	0.000	0.000	0.000
71	A	72	PRO	0	0.006	-0.019	42.540	0.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.896	0.940	44.789	0.051	0.051	0.000	0.000	0.000
73	A	74	ARG	1	1.000	0.994	37.109	0.082	0.082	0.000	0.000	0.000
74	A	75	VAL	0	-0.005	-0.006	40.502	0.001	0.001	0.000	0.000	0.000
75	A	76	LYS	1	0.952	0.986	42.069	0.048	0.048	0.000	0.000	0.000
76	A	77	ALA	0	0.025	0.020	42.214	0.002	0.002	0.000	0.000	0.000
77	A	78	ILE	0	-0.012	-0.010	37.505	0.001	0.001	0.000	0.000	0.000
78	A	79	VAL	0	0.030	0.015	40.067	0.001	0.001	0.000	0.000	0.000
79	A	80	GLU	-1	-0.919	-0.963	41.909	-0.042	-0.042	0.000	0.000	0.000
80	A	81	GLU	-1	-0.845	-0.930	37.990	-0.057	-0.057	0.000	0.000	0.000
81	A	82	VAL	0	0.006	0.006	37.126	0.001	0.001	0.000	0.000	0.000
82	A	83	ARG	1	0.952	0.984	39.802	0.042	0.042	0.000	0.000	0.000
83	A	84	GLN	0	-0.008	-0.013	42.764	0.003	0.003	0.000	0.000	0.000
84	A	85	ALA	0	-0.008	0.007	38.883	0.002	0.002	0.000	0.000	0.000
85	A	86	LEU	0	-0.095	-0.031	38.554	0.001	0.001	0.000	0.000	0.000
86	A	87	THR	0	-0.088	-0.061	40.924	0.003	0.003	0.000	0.000	0.000
87	A	88	GLU	-1	-0.935	-0.969	44.495	-0.030	-0.030	0.000	0.000	0.000
88	A	89	GLY	0	-0.008	0.005	41.737	0.002	0.002	0.000	0.000	0.000
89	A	90	LYS	1	0.897	0.981	40.811	0.035	0.035	0.000	0.000	0.000
90	A	91	LEU	0	0.013	-0.006	35.513	-0.003	-0.003	0.000	0.000	0.000
91	A	92	LEU	0	0.054	0.015	33.486	-0.001	-0.001	0.000	0.000	0.000
92	A	93	LYS	1	0.865	0.939	29.018	0.053	0.053	0.000	0.000	0.000
93	A	94	MET	0	0.054	0.025	27.411	-0.008	-0.008	0.000	0.000	0.000
94	A	95	LEU	0	-0.014	-0.018	21.918	0.006	0.006	0.000	0.000	0.000
95	A	96	GLY	0	-0.019	0.003	26.093	-0.001	-0.001	0.000	0.000	0.000
96	A	97	SER	0	0.053	0.034	25.406	-0.005	-0.005	0.000	0.000	0.000
97	A	98	GLN	0	-0.011	-0.022	18.441	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.846	-0.929	23.480	0.057	0.057	0.000	0.000	0.000
99	A	100	PRO	0	-0.015	-0.007	25.482	-0.008	-0.008	0.000	0.000	0.000
100	A	101	ARG	1	1.005	0.981	28.437	0.010	0.010	0.000	0.000	0.000
101	A	102	TYR	0	0.007	-0.010	29.752	0.001	0.001	0.000	0.000	0.000
102	A	103	LEU	0	0.083	0.037	29.068	0.000	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.009	0.013	33.549	0.002	0.002	0.000	0.000	0.000
104	A	105	GLN	0	-0.062	-0.027	36.622	0.001	0.001	0.000	0.000	0.000
105	A	106	PHE	0	-0.015	-0.005	34.574	0.000	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.005	0.007	37.349	0.000	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.001	0.004	40.207	0.000	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.068	0.021	38.858	0.000	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.014	0.005	37.340	0.001	0.001	0.000	0.000	0.000
110	A	111	MET	0	-0.067	-0.032	41.808	0.000	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.972	-0.963	44.632	0.011	0.011	0.000	0.000	0.000
112	A	113	LYS	1	0.952	0.977	41.211	-0.024	-0.024	0.000	0.000	0.000
113	A	114	TYR	0	-0.054	-0.031	39.468	-0.001	-0.001	0.000	0.000	0.000
114	A	115	PRO	0	0.062	0.032	45.172	0.002	0.002	0.000	0.000	0.000
115	A	116	TRP	0	-0.053	-0.021	48.242	0.001	0.001	0.000	0.000	0.000
116	A	117	ARG	1	0.936	0.973	50.589	-0.019	-0.019	0.000	0.000	0.000
117	A	118	PRO	0	0.088	0.017	54.377	0.001	0.001	0.000	0.000	0.000
118	A	119	GLY	0	0.003	0.013	55.729	-0.001	-0.001	0.000	0.000	0.000
119	A	120	ARG	1	0.926	0.982	52.032	-0.024	-0.024	0.000	0.000	0.000
120	A	121	SER	0	-0.019	-0.035	50.864	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.964	0.998	46.878	-0.031	-0.031	0.000	0.000	0.000
122	A	123	ILE	0	0.051	0.019	44.359	0.001	0.001	0.000	0.000	0.000
123	A	124	PRO	0	-0.018	0.007	45.822	-0.001	-0.001	0.000	0.000	0.000
124	A	125	GLY	0	0.051	0.031	47.022	0.002	0.002	0.000	0.000	0.000
125	A	126	THR	0	-0.021	-0.057	47.018	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	0.006	0.015	45.331	0.001	0.001	0.000	0.000	0.000
127	A	128	LEU	0	0.028	0.024	44.118	0.001	0.001	0.000	0.000	0.000
128	A	129	THR	0	-0.038	-0.007	47.977	-0.002	-0.002	0.000	0.000	0.000
129	A	130	SER	0	0.035	0.012	50.626	0.001	0.001	0.000	0.000	0.000
130	A	131	GLU	-1	-0.901	-0.971	52.577	0.033	0.033	0.000	0.000	0.000
131	A	132	GLU	-1	-0.801	-0.943	45.539	0.050	0.050	0.000	0.000	0.000
132	A	133	LYS	1	0.850	0.938	47.804	-0.033	-0.033	0.000	0.000	0.000
133	A	134	ARG	1	0.970	0.973	48.551	-0.028	-0.028	0.000	0.000	0.000
134	A	135	GLN	0	0.008	0.041	47.995	0.001	0.001	0.000	0.000	0.000
135	A	136	ILE	0	0.021	0.007	43.304	0.001	0.001	0.000	0.000	0.000
136	A	137	GLU	-1	-0.950	-0.978	46.106	0.034	0.034	0.000	0.000	0.000
137	A	138	GLN	0	0.010	0.005	47.940	0.000	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.806	0.905	44.057	-0.047	-0.047	0.000	0.000	0.000
139	A	140	LEU	0	0.011	0.014	43.620	0.002	0.002	0.000	0.000	0.000
140	A	141	PRO	0	-0.017	-0.010	42.586	-0.001	-0.001	0.000	0.000	0.000
141	A	142	SER	0	0.012	0.009	45.795	-0.001	-0.001	0.000	0.000	0.000
142	A	143	ASN	0	-0.044	-0.009	47.298	-0.002	-0.002	0.000	0.000	0.000
143	A	144	LEU	0	0.008	-0.018	44.088	0.002	0.002	0.000	0.000	0.000
144	A	145	PRO	0	0.008	0.009	43.501	-0.002	-0.002	0.000	0.000	0.000
145	A	146	ASP	-1	-0.905	-0.940	46.750	0.023	0.023	0.000	0.000	0.000
146	A	147	ALA	0	0.004	-0.015	44.507	-0.002	-0.002	0.000	0.000	0.000
147	A	148	HIS	0	-0.136	-0.076	44.073	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.024	-0.004	41.817	0.001	0.001	0.000	0.000	0.000
149	A	150	ILE	0	-0.024	0.021	37.302	-0.001	-0.001	0.000	0.000	0.000
150	A	151	THR	0	0.076	0.030	37.169	0.006	0.006	0.000	0.000	0.000
151	A	152	SER	0	-0.003	-0.025	31.707	-0.001	-0.001	0.000	0.000	0.000
152	A	153	PHE	0	0.007	0.007	33.200	0.002	0.002	0.000	0.000	0.000
153	A	154	GLU	-1	-0.811	-0.884	34.656	0.038	0.038	0.000	0.000	0.000
154	A	155	PHE	0	0.022	-0.003	32.455	-0.002	-0.002	0.000	0.000	0.000
155	A	156	LEU	0	0.019	0.016	28.864	-0.002	-0.002	0.000	0.000	0.000
156	A	157	GLU	-1	-0.922	-0.987	32.354	0.025	0.025	0.000	0.000	0.000
157	A	158	LEU	0	-0.027	-0.016	35.040	-0.005	-0.005	0.000	0.000	0.000
158	A	159	ILE	0	-0.032	-0.016	29.449	-0.003	-0.003	0.000	0.000	0.000
159	A	160	GLU	-1	-0.950	-0.996	31.381	0.015	0.015	0.000	0.000	0.000
160	A	161	PHE	0	0.020	0.020	32.882	-0.005	-0.005	0.000	0.000	0.000
161	A	162	LEU	0	-0.020	-0.010	34.170	-0.005	-0.005	0.000	0.000	0.000
162	A	163	HIS	0	0.000	-0.004	27.562	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.983	0.977	32.553	-0.007	-0.007	0.000	0.000	0.000
164	A	165	ARG	1	0.948	0.996	34.325	-0.009	-0.009	0.000	0.000	0.000
165	A	166	SER	0	-0.109	-0.048	32.614	-0.004	-0.004	0.000	0.000	0.000
166	A	167	GLN	0	-0.030	-0.024	29.952	-0.010	-0.010	0.000	0.000	0.000
167	A	168	GLU	-1	-0.918	-0.972	33.566	-0.010	-0.010	0.000	0.000	0.000
168	A	169	ASP	-1	-0.944	-0.962	36.729	-0.025	-0.025	0.000	0.000	0.000
169	A	170	LEU	0	-0.110	-0.034	31.386	-0.005	-0.005	0.000	0.000	0.000
170	A	171	PRO	0	0.045	0.028	33.603	0.002	0.002	0.000	0.000	0.000
171	A	172	LYS	1	1.048	1.030	33.247	0.035	0.035	0.000	0.000	0.000
172	A	173	GLU	-1	-0.943	-0.981	30.584	-0.054	-0.054	0.000	0.000	0.000
173	A	174	HIS	0	-0.067	-0.085	29.091	-0.009	-0.009	0.000	0.000	0.000
174	A	175	GLN	0	-0.046	0.001	28.941	0.001	0.001	0.000	0.000	0.000
175	A	176	MET	0	0.001	0.017	24.284	-0.005	-0.005	0.000	0.000	0.000
176	A	177	PRO	0	0.001	0.000	26.203	0.006	0.006	0.000	0.000	0.000
177	A	178	LEU	0	0.010	0.027	25.927	0.002	0.002	0.000	0.000	0.000
178	A	179	SER	0	0.027	0.016	21.449	0.005	0.005	0.000	0.000	0.000
179	A	180	GLU	-1	-0.856	-0.960	21.333	0.102	0.102	0.000	0.000	0.000
180	A	181	ALA	0	0.018	0.008	18.620	0.008	0.008	0.000	0.000	0.000
181	A	182	LEU	0	-0.002	0.018	20.398	0.007	0.007	0.000	0.000	0.000
182	A	183	ALA	0	0.031	0.008	23.134	0.002	0.002	0.000	0.000	0.000
183	A	184	GLU	-1	-0.947	-0.972	21.083	0.169	0.169	0.000	0.000	0.000
184	A	185	HIS	0	0.004	0.002	21.670	0.009	0.009	0.000	0.000	0.000
185	A	186	ILE	0	-0.010	-0.020	23.495	-0.005	-0.005	0.000	0.000	0.000
186	A	187	LYS	1	0.951	0.984	27.034	-0.101	-0.101	0.000	0.000	0.000
187	A	188	ARG	1	0.869	0.950	20.381	-0.166	-0.166	0.000	0.000	0.000
188	A	189	ARG	1	0.886	0.954	24.878	-0.065	-0.065	0.000	0.000	0.000
189	A	190	LEU	0	0.021	0.002	27.813	-0.007	-0.007	0.000	0.000	0.000
190	A	191	LEU	0	-0.047	-0.009	29.519	-0.004	-0.004	0.000	0.000	0.000
191	A	192	TYR	0	-0.020	-0.004	24.465	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.111	-0.046	30.217	-0.005	-0.005	0.000	0.000	0.000
193	A	194	GLY	0	0.020	0.012	32.482	-0.004	-0.004	0.000	0.000	0.000
194	A	195	THR	0	-0.068	-0.026	34.824	-0.005	-0.005	0.000	0.000	0.000
195	A	196	VAL	0	0.006	0.012	34.381	-0.002	-0.002	0.000	0.000	0.000
196	A	197	THR	0	-0.015	-0.007	34.982	0.004	0.004	0.000	0.000	0.000
197	A	198	ARG	1	0.873	0.905	30.589	-0.095	-0.095	0.000	0.000	0.000
198	A	199	ILE	0	0.003	0.006	35.625	0.000	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.788	-0.908	35.034	0.087	0.087	0.000	0.000	0.000
200	A	201	SER	0	-0.055	-0.009	38.222	-0.003	-0.003	0.000	0.000	0.000
201	A	202	PRO	0	0.036	0.008	39.446	0.004	0.004	0.000	0.000	0.000
202	A	203	TRP	0	-0.055	-0.018	40.978	0.002	0.002	0.000	0.000	0.000
203	A	204	GLY	0	-0.003	0.005	37.335	0.000	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.023	-0.018	32.003	0.003	0.003	0.000	0.000	0.000
205	A	206	PRO	0	-0.028	0.008	33.220	-0.003	-0.003	0.000	0.000	0.000
206	A	207	PHE	0	-0.023	-0.011	36.441	-0.003	-0.003	0.000	0.000	0.000
207	A	208	TYR	0	-0.002	-0.010	32.100	0.007	0.007	0.000	0.000	0.000
208	A	209	ALA	0	0.033	0.019	37.815	-0.004	-0.004	0.000	0.000	0.000
209	A	210	LEU	0	-0.009	0.006	38.930	0.002	0.002	0.000	0.000	0.000
210	A	211	THR	0	0.003	-0.018	38.863	-0.002	-0.002	0.000	0.000	0.000
211	A	212	ARG	1	0.915	0.968	38.172	-0.039	-0.039	0.000	0.000	0.000
212	A	213	PRO	0	0.013	0.011	41.151	0.001	0.001	0.000	0.000	0.000
213	A	214	PHE	0	0.006	-0.034	39.636	-0.002	-0.002	0.000	0.000	0.000
214	A	215	TYR	0	0.007	0.011	30.057	0.004	0.004	0.000	0.000	0.000
215	A	216	ALA	0	-0.021	-0.019	35.907	-0.003	-0.003	0.000	0.000	0.000
216	A	217	PRO	0	-0.027	-0.010	30.563	0.004	0.004	0.000	0.000	0.000
217	A	218	ALA	0	0.104	0.032	28.646	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.957	-0.965	27.882	0.032	0.032	0.000	0.000	0.000
219	A	220	ASP	-1	-0.922	-0.929	25.058	0.099	0.099	0.000	0.000	0.000
220	A	221	GLN	0	-0.007	-0.012	21.565	0.001	0.001	0.000	0.000	0.000
221	A	222	GLU	-1	-0.833	-0.928	18.466	0.168	0.168	0.000	0.000	0.000
222	A	223	ARG	1	0.995	0.960	14.013	-0.197	-0.197	0.000	0.000	0.000
223	A	224	THR	0	-0.033	-0.030	13.674	-0.037	-0.037	0.000	0.000	0.000
224	A	225	TYR	0	0.009	0.020	15.290	-0.025	-0.025	0.000	0.000	0.000
225	A	226	ILE	0	0.054	0.041	18.708	-0.015	-0.015	0.000	0.000	0.000
226	A	227	MET	0	-0.040	-0.013	12.295	-0.012	-0.012	0.000	0.000	0.000
227	A	228	VAL	0	-0.007	0.005	16.369	-0.035	-0.035	0.000	0.000	0.000
228	A	229	GLU	-1	-0.923	-0.962	18.091	-0.009	-0.009	0.000	0.000	0.000
229	A	230	ASP	-1	-0.798	-0.884	19.093	-0.015	-0.015	0.000	0.000	0.000
230	A	231	THR	0	-0.055	-0.040	16.692	-0.020	-0.020	0.000	0.000	0.000
231	A	232	ALA	0	-0.037	-0.019	19.201	-0.012	-0.012	0.000	0.000	0.000
232	A	233	ARG	1	0.857	0.923	22.243	0.023	0.023	0.000	0.000	0.000
233	A	234	PHE	0	0.057	0.012	20.424	-0.003	-0.003	0.000	0.000	0.000
234	A	235	PHE	0	-0.053	-0.019	21.413	-0.008	-0.008	0.000	0.000	0.000
235	A	236	ARG	1	0.959	0.984	23.111	0.053	0.053	0.000	0.000	0.000
236	A	237	MET	0	0.004	0.001	25.679	0.004	0.004	0.000	0.000	0.000
237	A	238	MET	0	-0.005	0.005	22.662	0.003	0.003	0.000	0.000	0.000
238	A	239	ARG	1	0.919	0.957	25.850	0.102	0.102	0.000	0.000	0.000
239	A	240	ASP	-1	-0.861	-0.926	28.116	-0.063	-0.063	0.000	0.000	0.000
240	A	241	TRP	0	0.022	0.002	26.506	-0.003	-0.003	0.000	0.000	0.000
241	A	242	ALA	0	-0.034	-0.006	28.103	0.002	0.002	0.000	0.000	0.000
242	A	243	GLU	-1	-1.003	-1.003	30.042	-0.073	-0.073	0.000	0.000	0.000
243	A	244	LYS	1	0.864	0.922	32.773	0.081	0.081	0.000	0.000	0.000
244	A	245	ARG	1	0.955	0.998	33.848	0.066	0.066	0.000	0.000	0.000
245	A	246	PRO	0	0.027	0.020	35.365	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.018	0.004	36.080	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.023	-0.009	30.967	-0.001	-0.001	0.000	0.000	0.000
248	A	249	MET	0	0.002	0.002	29.830	-0.002	-0.002	0.000	0.000	0.000
249	A	250	ARG	1	0.955	0.970	22.772	0.124	0.124	0.000	0.000	0.000
250	A	251	VAL	0	-0.012	-0.010	24.407	0.003	0.003	0.000	0.000	0.000
251	A	252	LEU	0	-0.080	-0.046	19.290	-0.010	-0.010	0.000	0.000	0.000
252	A	253	GLU	-1	-0.902	-0.942	21.800	-0.067	-0.067	0.000	0.000	0.000
253	A	254	GLU	-1	-1.060	-1.014	18.109	-0.140	-0.140	0.000	0.000	0.000
254	A	255	LEU	0	0.038	-0.004	19.962	0.013	0.013	0.000	0.000	0.000
255	A	256	ASP	-1	-0.879	-0.906	19.683	-0.023	-0.023	0.000	0.000	0.000
256	A	257	ILE	0	-0.060	-0.057	19.252	0.005	0.005	0.000	0.000	0.000
257	A	258	LEU	0	0.064	0.025	20.335	0.007	0.007	0.000	0.000	0.000
258	A	259	PRO	0	-0.090	-0.052	18.578	0.002	0.002	0.000	0.000	0.000
259	A	260	GLU	-1	-0.921	-0.945	20.263	0.073	0.073	0.000	0.000	0.000
260	A	261	LYS	1	0.935	0.964	23.806	-0.048	-0.048	0.000	0.000	0.000
261	A	262	MET	0	-0.006	0.010	17.667	-0.010	-0.010	0.000	0.000	0.000
262	A	263	GLN	0	-0.039	-0.041	21.318	0.005	0.005	0.000	0.000	0.000
263	A	264	GLN	0	0.030	0.023	22.694	-0.003	-0.003	0.000	0.000	0.000
264	A	265	ALA	0	0.086	0.048	22.482	-0.004	-0.004	0.000	0.000	0.000
265	A	266	LYS	1	0.924	0.958	16.868	-0.087	-0.087	0.000	0.000	0.000
266	A	267	ASP	-1	-0.848	-0.939	22.621	0.061	0.061	0.000	0.000	0.000
267	A	268	GLU	-1	-0.882	-0.941	25.665	0.018	0.018	0.000	0.000	0.000
268	A	269	LEU	0	-0.043	0.003	22.783	-0.007	-0.007	0.000	0.000	0.000
269	A	270	ASP	-1	-0.943	-0.964	24.782	0.035	0.035	0.000	0.000	0.000
270	A	271	GLU	-1	-0.913	-0.957	27.252	0.026	0.026	0.000	0.000	0.000
271	A	272	ILE	0	0.017	-0.011	29.198	-0.003	-0.003	0.000	0.000	0.000
272	A	273	ILE	0	-0.067	-0.030	26.735	-0.004	-0.004	0.000	0.000	0.000
273	A	274	ARG	1	0.920	0.955	27.801	-0.036	-0.036	0.000	0.000	0.000
274	A	275	ALA	0	0.014	0.019	31.637	-0.002	-0.002	0.000	0.000	0.000
275	A	276	TRP	0	-0.091	-0.038	32.641	-0.002	-0.002	0.000	0.000	0.000
276	A	277	ALA	0	-0.033	-0.033	31.942	-0.002	-0.002	0.000	0.000	0.000
277	A	278	ASP	-1	-0.904	-0.956	33.981	0.010	0.010	0.000	0.000	0.000
278	A	279	LYS	1	0.846	0.921	36.883	-0.002	-0.002	0.000	0.000	0.000
279	A	280	TYR	0	-0.054	-0.035	36.323	-0.002	-0.002	0.000	0.000	0.000
280	A	281	HIS	0	-0.028	0.006	36.948	-0.003	-0.003	0.000	0.000	0.000
281	A	282	GLN	0	-0.020	-0.018	38.731	0.000	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.899	-0.946	41.859	-0.002	-0.002	0.000	0.000	0.000
283	A	284	ASP	-1	-0.936	-0.980	41.785	-0.015	-0.015	0.000	0.000	0.000
284	A	285	GLY	0	-0.011	-0.013	42.722	-0.002	-0.002	0.000	0.000	0.000
285	A	286	VAL	0	-0.105	-0.020	38.835	0.001	0.001	0.000	0.000	0.000
286	A	287	PRO	0	-0.020	0.007	35.694	0.000	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.037	0.001	32.588	-0.004	-0.004	0.000	0.000	0.000
288	A	289	VAL	0	-0.046	-0.034	27.349	0.003	0.003	0.000	0.000	0.000
289	A	290	LEU	0	0.029	0.010	25.834	-0.006	-0.006	0.000	0.000	0.000
290	A	291	GLN	0	-0.021	-0.002	20.841	0.010	0.010	0.000	0.000	0.000
291	A	292	MET	0	0.036	0.020	21.006	-0.011	-0.011	0.000	0.000	0.000
292	A	293	VAL	0	-0.028	-0.016	14.950	0.005	0.005	0.000	0.000	0.000
293	A	294	PHE	0	0.049	0.006	16.202	-0.007	-0.007	0.000	0.000	0.000
294	A	295	GLY	0	-0.018	-0.002	12.931	0.018	0.018	0.000	0.000	0.000
295	A	296	LYS	1	0.973	0.997	9.189	-0.109	-0.109	0.000	0.000	0.000
296	A	297	LYS	1	0.998	1.004	9.368	0.159	0.159	0.000	0.000	0.000

Top

Graph

Manual

About

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