FMO DATABASE

FMODB ID: 3QK2L

Calculation Name: 1SQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SQH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VR51

Base Structure: X-ray

Registration Date: 2023-03-13

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4524684.961871
FMO2-HF: Nuclear repulsion	4405664.343369
FMO2-HF: Total energy	-119020.618502
FMO2-MP2: Total energy	-119370.289681

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-1.769	-0.311	0.063	-0.662	-0.86	0.002

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	9	ILE	0	0.009	0.030	3.814	1.316	1.949	-0.004	-0.335	-0.295	0.001
4	A	10	LEU	0	0.009	0.021	6.516	0.764	0.764	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.834	0.895	5.968	-0.610	-0.610	0.000	0.000	0.000	0.000
6	A	12	PRO	0	-0.029	-0.016	6.916	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.036	-0.003	9.871	0.112	0.112	0.000	0.000	0.000	0.000
8	A	14	SER	0	-0.036	-0.040	13.159	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.761	-0.870	15.284	0.239	0.239	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.049	0.021	18.792	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.782	-0.858	14.309	0.596	0.596	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.003	0.009	17.014	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.776	-0.856	19.147	0.161	0.161	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.826	-0.907	20.202	0.246	0.246	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.060	-0.029	17.807	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.018	-0.015	21.206	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.875	-0.952	24.246	0.086	0.086	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.013	0.015	21.569	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.059	-0.052	21.181	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.923	0.982	26.415	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.022	-0.014	29.016	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.854	0.953	27.162	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.062	-0.048	26.009	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.055	0.048	31.211	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.009	-0.016	31.993	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.882	0.949	33.746	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.022	0.028	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	PHE	0	0.087	0.018	28.917	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	HIS	0	0.065	0.063	23.233	0.012	0.012	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.049	0.024	25.102	0.013	0.013	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.010	0.010	27.224	0.008	0.008	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.007	0.020	22.225	0.007	0.007	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.011	-0.020	20.990	0.010	0.010	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.037	-0.046	24.074	0.014	0.014	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.013	0.021	26.581	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.095	-0.065	21.121	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.773	0.831	21.434	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.808	0.914	24.860	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.023	-0.031	25.424	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.842	-0.906	21.912	0.171	0.171	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.839	0.912	24.814	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.022	0.000	27.729	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.017	-0.021	25.331	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.029	-0.003	25.803	0.008	0.008	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.854	-0.915	27.288	0.106	0.106	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.080	-0.021	30.423	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.046	-0.037	28.837	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.022	0.008	26.244	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.000	0.005	23.790	0.012	0.012	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.897	0.896	17.865	-0.273	-0.273	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.041	-0.031	15.827	0.006	0.006	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.782	-0.871	20.276	0.076	0.076	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.053	0.012	23.725	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.081	-0.050	24.663	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	61	HIS	0	0.025	-0.003	25.866	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.033	0.003	20.843	0.008	0.008	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.024	0.029	22.254	0.005	0.005	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.006	-0.005	24.614	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.870	0.954	19.943	-0.122	-0.122	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.931	0.967	18.485	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.040	-0.003	12.503	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.070	0.018	14.467	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.023	-0.009	8.385	0.113	0.113	0.000	0.000	0.000	0.000
64	A	70	THR	0	0.006	-0.014	10.747	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.051	0.015	10.009	0.141	0.141	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.826	0.885	3.784	-3.923	-3.098	0.067	-0.327	-0.565	0.001
67	A	73	ARG	1	0.772	0.871	7.115	0.706	0.706	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.068	0.049	9.838	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	75	ASN	0	0.003	-0.002	13.237	0.123	0.123	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.020	0.005	15.215	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.836	0.890	16.998	-0.329	-0.329	0.000	0.000	0.000	0.000
72	A	78	THR	0	-0.029	-0.004	19.628	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	79	TRP	0	-0.012	-0.024	18.710	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.070	0.043	20.481	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.053	-0.038	15.530	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.031	-0.016	15.347	0.048	0.048	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.035	0.012	13.351	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	84	SER	0	-0.051	-0.017	14.301	0.052	0.052	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.005	-0.001	11.814	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	86	HIS	0	0.005	-0.010	15.972	0.030	0.030	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.822	0.866	16.926	0.008	0.008	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.738	-0.859	20.383	0.032	0.032	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.044	0.010	24.031	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.008	-0.011	22.466	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	GLN	0	0.006	0.009	14.304	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.015	-0.003	19.725	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.011	-0.013	16.388	0.013	0.013	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.021	0.032	18.530	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.030	-0.008	17.650	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.025	-0.006	19.264	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.035	-0.004	19.480	0.005	0.005	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.001	0.006	21.460	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	99	GLN	0	0.012	0.012	19.382	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	100	PRO	0	-0.032	-0.037	23.444	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.918	-0.943	25.007	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.033	0.028	24.292	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.039	-0.023	21.168	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.067	0.027	18.787	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.837	-0.899	14.877	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.040	0.015	14.859	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	107	TRP	0	0.006	0.004	15.612	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.735	-0.828	11.315	-0.516	-0.516	0.000	0.000	0.000	0.000
103	A	109	CYS	0	-0.089	-0.050	11.391	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.032	-0.028	11.835	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.831	-0.898	14.341	-0.338	-0.338	0.000	0.000	0.000	0.000
106	A	112	GLN	0	-0.023	-0.015	9.228	0.096	0.096	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.059	-0.026	8.453	-0.248	-0.248	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.065	-0.052	6.930	0.352	0.352	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.023	-0.002	6.714	0.146	0.146	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.000	0.012	10.458	0.124	0.124	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.791	-0.857	14.076	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	118	TRP	0	0.004	-0.013	14.695	0.066	0.066	0.000	0.000	0.000	0.000
113	A	119	THR	0	0.044	0.003	18.698	0.012	0.012	0.000	0.000	0.000	0.000
114	A	120	GLN	0	-0.059	-0.040	17.356	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.018	0.016	21.324	0.017	0.017	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.028	0.033	19.118	0.018	0.018	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.032	-0.023	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.009	0.006	20.118	0.006	0.006	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.012	-0.009	22.666	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.056	-0.035	23.601	0.003	0.003	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.009	0.014	23.580	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.783	-0.898	25.497	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.047	0.002	27.383	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	130	GLY	0	-0.026	-0.003	28.412	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.037	-0.031	23.216	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	132	CYS	0	-0.048	-0.019	24.644	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	133	ASN	0	-0.060	-0.040	26.432	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.955	0.968	19.612	0.219	0.219	0.000	0.000	0.000	0.000
129	A	135	VAL	0	0.001	-0.006	20.227	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.812	0.894	22.474	0.074	0.074	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.858	-0.919	24.608	-0.151	-0.151	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.013	0.010	16.985	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.034	0.011	20.671	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	140	VAL	0	0.001	0.009	21.872	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.112	-0.055	20.424	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.832	0.900	12.750	0.524	0.524	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.001	0.004	19.761	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.040	-0.007	22.164	0.020	0.020	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.007	-0.004	24.550	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.007	-0.002	27.965	0.009	0.009	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.002	0.000	26.113	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.019	-0.011	29.147	0.006	0.006	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.008	0.016	29.887	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.837	0.901	30.390	0.035	0.035	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.010	-0.014	32.136	0.005	0.005	0.000	0.000	0.000	0.000
146	A	152	CYS	0	-0.055	-0.025	31.806	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	PHE	0	0.017	0.008	34.289	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.073	0.028	34.298	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	MET	0	-0.093	-0.041	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	VAL	0	-0.003	-0.013	36.034	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.007	0.004	38.703	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.026	-0.032	40.056	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.046	0.025	39.533	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.824	-0.925	41.373	0.029	0.029	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.857	-0.903	44.716	0.018	0.018	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.020	-0.018	42.456	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	PHE	0	-0.007	-0.011	43.991	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.069	-0.030	45.765	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.029	0.044	47.273	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.929	0.961	49.176	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.009	-0.011	49.916	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.057	-0.028	51.257	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.865	-0.919	53.943	0.014	0.014	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.043	-0.019	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	PRO	0	-0.023	-0.009	55.603	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.066	0.034	57.732	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.833	-0.901	58.403	0.008	0.008	0.000	0.000	0.000	0.000
168	A	174	PHE	0	-0.086	-0.059	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.858	-0.919	53.363	0.018	0.018	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.036	-0.022	49.063	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.805	0.870	45.217	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.883	0.951	37.364	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.021	0.001	40.007	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.902	0.926	41.495	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	181	ALA	0	0.028	0.001	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.855	-0.928	39.833	0.021	0.021	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.724	-0.833	41.863	0.019	0.019	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.026	-0.011	36.866	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.044	0.012	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.002	0.002	40.001	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.026	-0.004	38.320	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	188	HIS	0	-0.034	-0.031	33.291	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	189	ASP	-1	-0.882	-0.955	38.209	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	190	SER	0	-0.026	-0.019	41.040	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	TRP	0	-0.033	-0.020	32.448	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	192	PRO	0	-0.012	-0.005	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.014	-0.016	35.029	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.869	0.953	33.901	0.005	0.005	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.041	0.018	31.012	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.893	-0.930	27.808	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.017	0.017	27.632	0.004	0.004	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.045	-0.052	28.258	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.048	0.016	30.687	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.053	0.009	28.776	0.003	0.003	0.000	0.000	0.000	0.000
195	A	201	TYR	0	-0.023	0.002	28.300	0.008	0.008	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.018	0.002	29.912	0.004	0.004	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.033	-0.023	33.422	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.028	0.027	29.679	0.003	0.003	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.005	-0.005	30.324	0.004	0.004	0.000	0.000	0.000	0.000
200	A	206	VAL	0	-0.061	-0.011	33.026	0.001	0.001	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.877	0.951	31.880	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.034	-0.033	31.139	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.015	0.031	32.077	0.008	0.008	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.832	0.923	34.588	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	211	SER	0	0.030	-0.012	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	212	LEU	0	0.000	-0.009	40.067	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.029	0.007	43.669	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.035	-0.015	45.843	0.001	0.001	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.020	0.014	49.384	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.833	0.892	51.570	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.058	0.019	55.214	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.809	-0.856	57.424	0.009	0.009	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.053	-0.041	55.290	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.068	0.042	53.859	0.000	0.000	0.000	0.000	0.000	0.000
215	A	221	GLU	-1	-0.858	-0.920	50.873	0.007	0.007	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.028	-0.027	44.101	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.026	-0.027	48.704	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.013	-0.006	46.544	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	TRP	0	0.005	0.015	41.035	0.002	0.002	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.038	-0.026	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.027	0.010	35.692	0.002	0.002	0.000	0.000	0.000	0.000
222	A	228	GLN	0	0.014	0.014	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	ASN	0	-0.005	-0.015	32.142	0.004	0.004	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.872	-0.946	26.792	0.031	0.031	0.000	0.000	0.000	0.000
225	A	231	PHE	0	-0.045	-0.028	26.715	0.004	0.004	0.000	0.000	0.000	0.000
226	A	232	SER	0	-0.026	-0.038	30.014	0.003	0.003	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.039	0.033	32.661	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.025	-0.018	35.202	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	GLY	0	-0.016	-0.023	35.289	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.034	-0.015	33.307	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.003	0.018	37.513	0.001	0.001	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.021	0.003	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.023	-0.010	43.668	0.002	0.002	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.035	0.027	46.112	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	241	PRO	0	0.060	0.013	48.369	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	LYS	1	0.800	0.887	51.373	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.005	0.005	51.768	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.875	-0.934	49.856	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.763	0.864	50.789	0.004	0.004	0.000	0.000	0.000	0.000
240	A	246	ARG	1	0.925	0.961	54.164	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	247	GLY	0	-0.026	-0.009	53.295	0.001	0.001	0.000	0.000	0.000	0.000
242	A	248	LEU	0	0.055	0.031	50.261	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.007	0.009	47.341	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.001	-0.010	46.889	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.016	0.019	48.522	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	LEU	0	0.024	0.011	44.693	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ALA	0	0.014	0.009	43.588	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.019	0.028	44.287	0.002	0.002	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.034	0.013	46.170	0.002	0.002	0.000	0.000	0.000	0.000
250	A	256	MET	0	-0.010	0.007	40.033	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	SER	0	0.005	-0.005	41.589	0.002	0.002	0.000	0.000	0.000	0.000
252	A	258	ARG	1	0.897	0.949	42.513	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.867	-0.926	42.068	0.037	0.037	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.039	-0.025	37.322	0.003	0.003	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.055	0.036	39.769	0.003	0.003	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.790	0.885	41.373	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.060	-0.010	40.648	0.001	0.001	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.778	-0.863	34.433	0.063	0.063	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.949	-0.973	37.282	0.051	0.051	0.000	0.000	0.000	0.000
260	A	266	ILE	0	-0.015	-0.010	32.717	0.003	0.003	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.051	-0.031	35.308	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.006	0.020	35.853	0.001	0.001	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.009	-0.009	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	270	ALA	0	-0.002	0.001	35.809	0.002	0.002	0.000	0.000	0.000	0.000
265	A	271	TRP	0	0.010	0.031	29.513	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	272	ILE	0	-0.048	-0.015	34.606	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	VAL	0	0.039	0.016	35.793	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.049	0.012	37.411	0.002	0.002	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.023	0.007	39.309	0.001	0.001	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.004	0.028	40.487	0.002	0.002	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.096	0.012	42.643	0.003	0.003	0.000	0.000	0.000	0.000
272	A	278	ARG	1	0.925	0.972	45.647	0.004	0.004	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.017	-0.014	42.268	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.735	-0.859	42.678	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	281	ALA	0	-0.031	-0.014	43.908	0.002	0.002	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.061	-0.028	44.819	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	LEU	0	0.021	0.007	40.681	0.002	0.002	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.917	0.946	44.830	0.006	0.006	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.869	0.948	46.571	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.070	-0.034	45.871	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.041	0.025	46.912	0.002	0.002	0.000	0.000	0.000	0.000
282	A	288	TYR	0	-0.063	-0.031	39.326	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	GLN	0	0.030	0.021	40.991	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	290	LYS	1	0.829	0.889	39.616	0.014	0.014	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.903	-0.951	36.651	0.008	0.008	0.000	0.000	0.000	0.000
286	A	292	LEU	0	0.037	0.038	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.015	-0.004	33.881	0.001	0.001	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.013	-0.005	28.693	0.001	0.001	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.762	-0.860	28.795	-0.065	-0.065	0.000	0.000	0.000	0.000
290	A	296	TRP	0	-0.001	0.007	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	ILE	0	-0.044	-0.040	25.264	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	298	LYS	1	0.916	0.970	25.147	0.059	0.059	0.000	0.000	0.000	0.000
293	A	299	LEU	0	0.002	0.009	21.448	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	300	VAL	0	-0.031	-0.011	25.353	0.007	0.007	0.000	0.000	0.000	0.000
295	A	301	PRO	0	-0.030	-0.021	24.459	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	302	ASN	0	0.033	0.032	22.660	0.004	0.004	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.012	0.014	25.571	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:7:GLY)