FMO DATABASE

FMODB ID: 94RQ2

Calculation Name: 5H28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H28

Chain ID: A

ChEMBL ID:

UniProt ID: P35845

Base Structure: X-ray

Registration Date: 2023-06-22

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3283193.929363
FMO2-HF: Nuclear repulsion	3177656.041924
FMO2-HF: Total energy	-105537.887439
FMO2-MP2: Total energy	-105844.914456

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-8.009	-3.584	2.048	-2.226	-4.247	0.004

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.020

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	14	PRO	0	-0.006	-0.015	2.140	-2.310	-0.662	1.530	-1.222	-1.956	0.006
4	A	15	LEU	0	0.003	0.010	2.677	-0.905	-0.075	0.373	-0.321	-0.883	0.000
5	A	16	LEU	0	0.046	0.014	3.809	-0.575	0.189	0.015	-0.272	-0.506	0.001
6	A	17	LYS	1	0.952	0.991	6.127	-0.614	-0.614	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.019	-0.007	7.926	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	19	LYS	1	0.891	0.948	7.256	-0.936	-0.936	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.018	0.015	10.017	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.001	-0.020	12.063	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.910	-0.950	13.164	0.183	0.183	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.021	0.009	14.439	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.039	-0.027	15.732	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.929	0.970	14.660	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.075	-0.033	17.485	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.003	0.009	21.035	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	28	SER	0	0.002	0.004	21.843	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.057	0.018	21.194	0.011	0.011	0.000	0.000	0.000	0.000
19	A	30	PRO	0	0.003	-0.005	21.287	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.033	0.020	18.577	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.020	0.019	15.769	0.016	0.016	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.005	-0.008	16.584	0.004	0.004	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.835	-0.914	17.588	0.045	0.045	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.036	-0.009	11.913	0.005	0.005	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.020	-0.005	12.673	0.029	0.029	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.928	0.965	12.943	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.842	0.914	13.926	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	39	GLN	0	0.001	-0.005	9.455	0.102	0.102	0.000	0.000	0.000	0.000
29	A	40	PHE	0	-0.059	-0.015	8.235	0.178	0.178	0.000	0.000	0.000	0.000
30	A	41	GLN	0	-0.016	0.016	8.462	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.010	0.000	7.178	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.016	-0.009	9.219	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.913	-0.953	11.217	-0.579	-0.579	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.790	-0.881	4.497	-4.253	-4.151	-0.001	-0.013	-0.088	0.000
35	A	46	PRO	0	0.044	0.000	6.921	0.256	0.256	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.105	-0.060	3.377	0.996	2.077	0.131	-0.398	-0.814	-0.003
37	A	48	VAL	0	-0.007	0.000	5.143	0.608	0.608	0.000	0.000	0.000	0.000
38	A	49	GLN	0	0.077	0.034	7.102	0.201	0.201	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.012	0.002	8.291	0.306	0.306	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.071	-0.032	7.185	0.076	0.076	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.010	0.004	10.059	0.013	0.013	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.033	-0.024	12.627	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.019	0.002	12.359	0.011	0.011	0.000	0.000	0.000	0.000
44	A	55	MET	0	-0.019	0.001	14.513	0.020	0.020	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.039	0.019	15.798	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	HIS	0	0.024	0.004	17.393	0.003	0.003	0.000	0.000	0.000	0.000
47	A	58	TYR	0	0.008	-0.017	12.060	0.021	0.021	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.002	-0.001	17.328	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.009	0.008	19.899	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.035	-0.001	18.438	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.047	-0.028	18.013	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.000	0.029	20.711	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.056	0.024	22.503	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	65	MET	0	0.051	0.030	25.634	0.002	0.002	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.008	-0.003	27.705	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.012	-0.004	21.286	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	ILE	0	0.020	0.012	23.234	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.892	0.942	24.503	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.855	-0.901	24.607	0.040	0.040	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.032	-0.018	19.492	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.008	0.005	22.431	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	73	HIS	0	-0.001	-0.018	24.894	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	HIS	1	0.779	0.890	23.091	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	75	TRP	0	0.001	-0.036	18.562	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.044	0.059	21.875	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.024	-0.004	24.333	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	THR	0	0.083	0.017	25.360	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.019	-0.001	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.033	0.000	26.932	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.051	0.038	23.961	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.019	-0.019	21.296	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.011	-0.023	15.985	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.014	0.001	14.690	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.041	-0.021	15.970	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	86	ILE	0	0.038	0.021	13.382	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	87	HIS	0	-0.060	-0.017	18.018	0.010	0.010	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.027	-0.020	16.677	0.004	0.004	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.754	-0.882	20.183	0.040	0.040	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.051	-0.033	21.899	0.014	0.014	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.078	-0.063	24.486	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.820	-0.887	17.746	0.080	0.080	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.851	0.929	20.560	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.775	-0.885	17.422	0.194	0.194	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.003	-0.009	16.393	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	ASN	0	-0.123	-0.066	18.338	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.026	0.005	21.196	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	98	ASN	0	-0.018	-0.008	22.091	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	99	THR	0	0.069	0.029	21.805	0.008	0.008	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.016	-0.007	21.475	0.006	0.006	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.052	0.029	23.600	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.005	0.014	25.417	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.043	-0.015	21.366	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.003	-0.005	24.761	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.010	-0.002	27.081	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.028	0.002	25.659	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	107	GLN	0	-0.110	-0.061	23.538	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.046	-0.031	27.705	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.825	0.914	24.581	-0.107	-0.107	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.061	0.012	30.321	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.854	-0.931	31.199	0.068	0.068	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.016	-0.016	25.928	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.000	-0.001	29.819	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.005	-0.007	31.462	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.015	0.010	27.525	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.002	-0.007	26.300	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.006	-0.012	30.448	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.810	-0.870	33.660	0.035	0.035	0.000	0.000	0.000	0.000
108	A	119	GLN	0	-0.092	-0.051	29.299	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	120	PRO	0	0.033	0.001	31.913	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.007	0.000	27.872	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.038	0.013	28.528	0.003	0.003	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.098	0.034	29.483	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.846	-0.916	30.026	0.048	0.048	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.011	0.002	32.227	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.006	0.009	26.238	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.017	0.016	29.573	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	ASN	0	-0.013	-0.007	25.611	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	129	ASN	0	0.023	-0.025	22.374	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.077	-0.022	26.671	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.022	-0.016	29.315	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.013	0.028	30.158	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.130	0.070	30.296	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.002	-0.004	29.534	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.005	-0.013	30.906	0.003	0.003	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.860	-0.929	33.536	0.056	0.056	0.000	0.000	0.000	0.000
126	A	137	MET	0	-0.058	-0.012	26.676	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	CYS	0	-0.069	-0.011	31.332	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	LYS	1	1.004	1.004	32.913	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	140	ASN	0	0.006	-0.004	34.671	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.089	0.016	36.624	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.005	0.017	39.422	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.018	-0.004	33.600	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.065	0.024	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.005	-0.001	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	MET	0	0.010	0.016	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.009	-0.007	32.494	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.000	0.006	37.761	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.007	0.008	40.797	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.803	0.894	36.865	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.832	0.910	35.211	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.054	-0.032	39.974	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.010	-0.016	42.846	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	154	TYR	0	0.022	-0.006	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.005	0.011	41.381	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.002	0.003	43.307	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.945	-0.980	43.414	0.020	0.020	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.009	-0.004	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	ALA	0	-0.001	0.005	43.914	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.002	0.006	47.045	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.868	-0.918	42.212	0.012	0.012	0.000	0.000	0.000	0.000
151	A	162	PHE	0	0.050	0.010	45.547	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.870	0.911	46.982	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.060	-0.029	49.007	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.030	0.021	46.834	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.020	0.002	48.892	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.091	-0.056	51.003	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	ASN	0	-0.084	-0.026	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.764	0.855	52.181	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.824	-0.899	47.229	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	PHE	0	0.014	-0.031	47.003	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.019	0.029	43.846	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	HIS	0	-0.061	-0.055	42.690	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.007	-0.016	42.970	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.809	-0.885	40.592	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.040	0.005	38.493	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.031	-0.004	38.318	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.001	-0.013	39.381	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.055	-0.026	35.618	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.017	0.002	34.559	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	PRO	0	0.022	-0.012	30.279	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.857	0.938	32.978	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.011	-0.013	34.545	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.005	0.024	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.913	-0.960	35.048	0.031	0.031	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.102	-0.051	37.251	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.049	-0.019	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.804	-0.895	42.352	0.017	0.017	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.036	-0.014	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ASN	0	-0.026	-0.024	46.339	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.041	0.028	48.014	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	MET	0	-0.128	-0.063	49.382	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.733	-0.854	50.744	0.015	0.015	0.000	0.000	0.000	0.000
183	A	194	PRO	0	-0.020	-0.016	48.978	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.959	-0.970	52.078	0.016	0.016	0.000	0.000	0.000	0.000
185	A	196	THR	0	-0.075	-0.060	54.725	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.002	-0.002	55.150	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.888	-0.910	55.990	0.010	0.010	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.039	0.024	51.723	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.053	0.022	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.044	0.027	52.093	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.006	-0.012	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.778	-0.881	56.031	0.008	0.008	0.000	0.000	0.000	0.000
193	A	204	PHE	0	0.014	-0.003	53.030	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.028	-0.009	57.090	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.770	0.866	59.285	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.855	0.939	58.098	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.792	0.868	60.951	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.775	-0.838	56.559	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	VAL	0	0.055	0.011	56.756	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	ILE	0	0.000	0.003	52.739	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	MET	0	0.039	0.041	50.696	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	CYS	0	-0.046	-0.015	51.756	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.823	0.882	51.757	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	TRP	0	0.037	0.019	44.055	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LEU	0	0.023	-0.003	47.297	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.060	-0.031	47.596	0.001	0.001	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.984	-0.984	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	HIS	1	0.773	0.872	42.049	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.062	0.034	43.644	0.001	0.001	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.054	-0.013	44.879	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.713	-0.871	48.478	0.011	0.011	0.000	0.000	0.000	0.000
212	A	223	PRO	0	-0.079	-0.039	50.190	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	PHE	0	-0.038	-0.041	52.480	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.842	0.929	49.716	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.785	0.859	53.669	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.781	-0.882	55.621	0.011	0.011	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.910	0.922	57.077	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.872	0.950	58.730	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	230	GLY	0	0.019	0.008	60.035	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.792	0.900	60.727	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.030	0.031	57.198	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	PRO	0	0.058	0.024	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.051	0.016	58.506	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.836	-0.901	60.975	0.008	0.008	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.061	-0.022	59.861	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.022	0.031	62.031	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.854	0.918	64.441	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.851	0.911	66.864	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.010	0.011	68.634	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ASN	0	0.018	0.003	70.385	0.000	0.000	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.893	-0.947	71.247	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	ASN	0	0.001	-0.016	67.495	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.786	-0.893	66.984	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.002	-0.002	65.475	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.021	0.022	68.588	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.070	-0.040	71.228	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	ASN	0	0.043	0.024	71.429	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	THR	0	0.039	-0.005	70.709	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.890	0.941	70.591	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	ILE	0	0.013	0.018	69.947	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.033	0.020	66.913	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.051	0.026	62.737	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.755	-0.847	63.499	0.002	0.002	0.000	0.000	0.000	0.000
244	A	255	ILE	0	-0.015	0.001	64.630	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.846	-0.907	58.855	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.010	0.001	58.645	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.855	0.947	59.972	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.777	0.870	60.930	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.024	-0.001	53.832	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	LEU	0	0.063	0.020	55.719	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.859	-0.898	56.932	0.003	0.003	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.765	0.848	51.729	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.057	0.032	52.531	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.041	-0.033	52.517	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.879	0.938	54.134	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	267	GLU	-1	-0.816	-0.889	49.881	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.007	0.020	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.054	-0.021	46.553	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.035	-0.027	43.576	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.042	-0.012	46.814	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.822	-0.894	46.679	0.019	0.019	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.042	-0.024	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	THR	0	-0.009	0.002	47.665	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)