FMO DATABASE

FMODB ID: 2N41R

Calculation Name: 2H1Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56S05

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4695756.139264
FMO2-HF: Nuclear repulsion	4572904.182268
FMO2-HF: Total energy	-122851.956996
FMO2-MP2: Total energy	-123203.024681

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-13.044	-7.877	3.955	-4.113	-5.01	-0.02

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.010

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	2	GLN	0	0.011	0.003	3.834	-0.922	0.901	-0.017	-1.011	-0.796	0.006
4	A	3	TYR	0	0.078	0.037	6.293	0.970	0.970	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.004	0.026	9.810	0.183	0.183	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.024	-0.011	13.375	0.018	0.018	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.029	-0.016	16.341	0.057	0.057	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.025	-0.003	19.471	0.022	0.022	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.055	0.029	22.991	0.019	0.019	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.057	0.024	25.998	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.027	-0.024	29.612	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.012	-0.008	32.718	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.054	-0.025	28.586	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.080	0.020	30.599	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.026	-0.029	32.398	0.008	0.008	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.065	0.038	34.137	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.021	-0.001	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.089	-0.003	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.071	0.035	28.590	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.801	0.896	29.598	0.144	0.144	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.027	0.013	27.119	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.049	0.016	22.169	0.014	0.014	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.040	0.007	27.050	0.015	0.015	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.880	-0.934	30.364	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.025	0.043	27.282	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	HIS	0	-0.005	-0.008	22.343	0.011	0.011	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.027	-0.006	27.381	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.035	0.024	23.630	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.050	0.031	26.773	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.847	0.910	28.304	0.133	0.133	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.862	-0.919	30.159	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.002	0.003	26.501	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	PHE	0	0.055	0.017	30.207	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.811	-0.870	33.456	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.791	0.886	29.304	0.153	0.153	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.007	0.001	33.229	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.021	-0.026	35.211	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.037	-0.024	38.544	0.010	0.010	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.048	-0.013	36.791	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.003	-0.018	36.073	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.791	0.907	39.946	0.103	0.103	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.036	0.023	41.203	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.843	-0.911	40.566	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	43	MET	0	0.047	0.015	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.837	0.912	36.351	0.103	0.103	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.859	0.903	37.507	0.098	0.098	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.015	-0.021	38.448	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.005	-0.003	32.395	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.053	-0.030	32.855	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.836	-0.877	37.335	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.929	-0.970	40.900	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.054	-0.054	39.930	0.005	0.005	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.866	-0.926	43.872	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.001	0.011	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.059	-0.037	35.654	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.890	0.942	38.817	0.125	0.125	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.839	-0.887	41.293	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.027	0.013	38.575	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.006	0.005	38.018	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	59	TYR	0	0.027	-0.017	38.233	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.013	-0.008	34.623	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	61	GLN	0	0.000	-0.014	33.406	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.011	0.004	32.232	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.044	0.026	32.263	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.016	-0.022	28.241	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	65	TYR	0	-0.044	-0.030	26.856	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.026	-0.006	27.329	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.016	0.007	25.636	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.009	-0.030	23.610	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.010	-0.008	22.677	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.016	-0.013	23.173	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.014	0.011	20.751	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.024	0.009	17.197	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.026	-0.017	18.506	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.041	-0.018	19.716	0.013	0.013	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.022	0.023	13.480	0.015	0.015	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.001	-0.005	15.149	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.873	0.937	15.765	0.207	0.207	0.000	0.000	0.000	0.000
79	A	78	GLN	0	0.024	0.004	15.221	0.101	0.101	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.004	0.040	11.134	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	ASN	0	0.066	0.031	8.959	0.155	0.155	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.014	-0.004	10.169	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.008	0.001	12.516	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.030	-0.024	11.610	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.795	0.892	9.166	0.669	0.669	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.028	0.005	9.635	-0.276	-0.276	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.011	0.000	8.937	0.197	0.197	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.014	-0.003	11.672	0.208	0.208	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.004	-0.001	15.129	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.015	0.003	17.931	0.069	0.069	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.015	0.017	20.789	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.042	-0.023	23.981	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.068	0.012	27.207	0.019	0.019	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.063	-0.005	29.214	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.021	0.004	26.188	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.761	-0.874	25.158	-0.345	-0.345	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.030	0.016	25.575	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.002	-0.006	25.139	0.011	0.011	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.027	0.027	21.387	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.024	0.001	22.182	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.064	-0.043	24.334	0.010	0.010	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.018	-0.011	20.792	0.018	0.018	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.012	0.022	19.912	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.021	-0.006	20.981	0.015	0.015	0.000	0.000	0.000	0.000
105	A	104	ALA	0	-0.016	0.016	23.662	0.033	0.033	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.033	-0.019	26.600	0.019	0.019	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.794	-0.858	27.651	-0.171	-0.171	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.058	0.032	28.472	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.790	-0.911	29.996	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.845	0.911	32.538	0.143	0.143	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.045	0.034	29.776	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.029	0.043	31.808	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.940	0.971	33.835	0.124	0.124	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.003	0.012	32.272	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.010	-0.036	31.343	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.040	-0.016	34.628	0.008	0.008	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.000	-0.007	37.986	0.010	0.010	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.849	0.914	32.781	0.229	0.229	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.032	0.013	37.806	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.894	0.938	39.097	0.117	0.117	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.017	-0.016	41.057	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	MET	0	0.018	0.027	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.030	-0.040	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.891	-0.942	44.517	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.046	-0.017	44.425	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	CYS	0	-0.048	0.002	44.126	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.023	0.016	47.006	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.056	-0.031	49.920	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.925	0.974	49.064	0.112	0.112	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.820	-0.884	50.602	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.003	0.009	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.012	-0.013	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	MET	0	0.008	0.010	36.798	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.003	0.019	41.113	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.015	-0.001	36.012	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.028	0.014	38.372	0.010	0.010	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.025	-0.025	34.071	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.023	-0.037	36.351	0.012	0.012	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.026	0.020	37.523	0.006	0.006	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.037	-0.052	36.437	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.844	-0.920	32.078	-0.253	-0.253	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.805	-0.888	35.681	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.017	-0.020	38.497	0.007	0.007	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.034	0.015	38.383	0.009	0.009	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.045	0.037	38.130	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.021	-0.021	40.946	0.008	0.008	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.018	-0.002	44.017	0.007	0.007	0.000	0.000	0.000	0.000
148	A	147	CYS	0	-0.029	0.004	42.825	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	GLN	0	0.007	0.009	42.136	0.007	0.007	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.893	0.971	46.196	0.114	0.114	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.065	-0.052	48.196	0.007	0.007	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.945	0.964	48.767	0.088	0.088	0.000	0.000	0.000	0.000
153	A	152	ASN	0	-0.049	-0.036	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.041	0.027	44.683	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	TRP	0	0.007	-0.002	41.448	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.017	-0.015	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.030	0.018	36.885	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.063	-0.036	32.197	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.076	0.032	31.191	0.015	0.015	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.028	0.009	29.084	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.075	0.049	27.937	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.001	-0.015	28.759	0.009	0.009	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.064	-0.026	29.868	0.013	0.013	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.041	0.042	31.065	0.015	0.015	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.004	0.003	33.097	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.008	0.013	34.761	0.011	0.011	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.024	0.015	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.012	-0.005	40.214	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.063	0.016	42.093	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.014	0.012	45.733	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.883	0.911	48.027	0.110	0.110	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.859	-0.916	49.422	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.835	-0.919	50.280	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.018	0.005	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.859	0.929	48.080	0.100	0.100	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.054	-0.039	49.889	0.005	0.005	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.012	-0.007	46.062	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.851	-0.938	47.846	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.040	-0.024	48.753	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.038	0.024	48.478	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.014	0.000	43.378	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.929	0.955	45.358	0.103	0.103	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.966	-0.972	46.680	-0.100	-0.100	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.052	-0.013	43.627	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.018	0.017	42.832	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.050	-0.022	41.349	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.837	0.922	37.666	0.168	0.168	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.932	0.956	35.196	0.190	0.190	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.007	0.000	40.821	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.011	0.014	39.691	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.033	0.010	41.168	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.031	-0.025	36.473	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.886	-0.927	40.497	-0.135	-0.135	0.000	0.000	0.000	0.000
194	A	193	MET	0	0.002	-0.012	37.742	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.029	-0.005	43.228	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.005	-0.021	40.460	0.003	0.003	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.005	-0.002	41.782	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.033	-0.010	36.707	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	HIS	0	-0.013	0.000	33.158	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	CYS	0	-0.023	0.018	37.499	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.092	0.024	40.935	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.013	-0.018	43.917	0.006	0.006	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.003	0.008	38.557	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.952	-0.975	42.551	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.005	0.009	43.961	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.042	-0.008	38.982	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ILE	0	-0.001	0.002	39.849	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	207	PHE	0	0.043	0.024	40.424	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.852	0.895	42.010	0.107	0.107	0.000	0.000	0.000	0.000
210	A	209	PHE	0	0.028	0.006	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	GLN	0	0.025	0.011	37.386	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.851	-0.904	37.988	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.036	-0.027	38.202	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.001	0.018	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.821	-0.910	34.411	-0.138	-0.138	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.924	0.983	36.353	0.112	0.112	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.094	-0.066	34.237	0.006	0.006	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.038	-0.008	28.989	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.856	0.915	28.628	0.182	0.182	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.841	-0.930	27.762	-0.196	-0.196	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.850	0.923	22.181	0.200	0.200	0.000	0.000	0.000	0.000
222	A	221	PHE	0	-0.004	-0.001	21.237	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.034	-0.027	17.044	0.056	0.056	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.037	0.032	15.205	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.816	-0.872	16.442	-0.585	-0.585	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.045	-0.030	18.346	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	226	ILE	0	0.020	0.011	18.613	0.037	0.037	0.000	0.000	0.000	0.000
228	A	227	SER	0	-0.007	0.015	22.233	0.018	0.018	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.039	-0.058	25.719	0.013	0.013	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.020	0.018	27.871	0.010	0.010	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.038	-0.063	28.542	0.007	0.007	0.000	0.000	0.000	0.000
232	A	231	ASN	0	-0.048	-0.043	24.045	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.854	-0.890	24.175	-0.278	-0.278	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.013	-0.015	20.310	0.004	0.004	0.000	0.000	0.000	0.000
235	A	234	TYR	0	-0.068	-0.051	22.218	0.044	0.044	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.027	0.002	21.019	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	236	ASN	0	0.018	0.007	23.006	0.025	0.025	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.845	0.905	26.495	0.131	0.131	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.012	0.015	29.744	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.917	0.927	27.998	0.211	0.211	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.039	0.029	27.535	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.036	-0.015	29.173	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.833	-0.881	32.344	-0.191	-0.191	0.000	0.000	0.000	0.000
244	A	243	LEU	0	0.006	-0.017	27.733	0.002	0.002	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.043	-0.031	28.124	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.062	-0.037	31.653	0.011	0.011	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.030	0.015	33.579	0.003	0.003	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.017	-0.024	29.009	0.019	0.019	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.015	0.002	33.224	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.006	-0.001	36.328	0.005	0.005	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.035	-0.008	34.387	0.013	0.013	0.000	0.000	0.000	0.000
252	A	251	PRO	0	0.013	0.004	34.032	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.015	0.000	28.947	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.839	0.918	28.916	0.280	0.280	0.000	0.000	0.000	0.000
255	A	254	TYR	0	0.016	-0.008	22.213	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	255	GLN	0	0.011	-0.021	24.776	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.840	-0.901	24.714	-0.340	-0.340	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.051	-0.001	22.837	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.020	0.022	19.647	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.936	0.960	19.745	0.297	0.297	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.030	-0.014	20.228	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.009	-0.022	17.169	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.026	0.013	15.665	-0.165	-0.165	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.898	-0.952	13.969	-0.886	-0.886	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.758	0.874	12.330	0.691	0.691	0.000	0.000	0.000	0.000
266	A	265	VAL	0	-0.003	0.009	9.649	-0.229	-0.229	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.811	-0.905	6.236	-4.276	-4.276	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.069	-0.034	9.005	0.420	0.420	0.000	0.000	0.000	0.000
269	A	268	PHE	0	-0.013	-0.003	11.366	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.036	0.008	9.721	0.080	0.080	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.789	-0.891	15.630	-0.426	-0.426	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.007	0.008	16.631	0.035	0.035	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.047	0.018	20.391	0.036	0.036	0.000	0.000	0.000	0.000
274	A	273	CYS	0	-0.057	-0.013	23.814	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	274	GLY	0	0.064	0.040	26.453	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.032	-0.030	23.911	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.029	0.017	24.954	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	277	LEU	0	0.005	-0.003	22.424	0.012	0.012	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.915	0.965	19.421	0.502	0.502	0.000	0.000	0.000	0.000
280	A	279	GLY	0	-0.049	-0.023	21.934	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.039	-0.027	25.058	0.007	0.007	0.000	0.000	0.000	0.000
282	A	281	ASN	0	0.062	0.030	19.028	0.049	0.049	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.918	0.985	19.936	0.483	0.483	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.881	0.936	23.045	0.342	0.342	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.046	-0.025	22.589	0.024	0.024	0.000	0.000	0.000	0.000
286	A	285	SER	0	0.005	-0.008	16.932	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	286	ASN	0	-0.033	-0.020	16.895	0.066	0.066	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.849	0.944	11.659	1.387	1.387	0.000	0.000	0.000	0.000
289	A	288	PRO	0	0.028	0.016	12.131	0.137	0.137	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.002	-0.014	14.428	-0.073	-0.073	0.000	0.000	0.000	0.000
291	A	290	ILE	0	0.012	0.028	12.457	0.100	0.100	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.027	-0.026	16.468	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.012	-0.002	16.679	0.028	0.028	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.047	0.013	19.953	0.013	0.013	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.968	-0.960	22.705	-0.266	-0.266	0.000	0.000	0.000	0.000
296	A	295	ASN	0	0.020	-0.012	22.305	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.929	0.968	20.398	0.359	0.359	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.041	0.015	19.599	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.064	-0.042	17.649	-0.065	-0.065	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.861	-0.947	16.789	-0.333	-0.333	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.864	-0.921	15.487	-0.552	-0.552	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.027	-0.024	13.394	-0.099	-0.099	0.000	0.000	0.000	0.000
303	A	302	ILE	0	-0.011	-0.014	11.786	-0.159	-0.159	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.912	-0.947	11.380	-0.403	-0.403	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.010	0.006	6.757	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.063	-0.038	7.038	-0.355	-0.355	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.955	-0.979	6.589	-0.362	-0.362	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.926	-0.928	7.269	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.136	-0.099	3.778	0.122	0.469	0.003	-0.084	-0.266	0.000
310	A	309	VAL	0	-0.035	-0.013	2.277	-9.339	-6.342	3.969	-3.018	-3.948	-0.026

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)