FMO DATABASE

FMODB ID: Z627N

Calculation Name: 5MQC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: C

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-06-21

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3047938.727834
FMO2-HF: Nuclear repulsion	2946464.395214
FMO2-HF: Total energy	-101474.332621
FMO2-MP2: Total energy	-101774.501989

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(C:1:SER)

Summations of interaction energy for fragment #1(C:1: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.
-5	-1.968	1.019	-1.53	-2.52	0.011

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	C	3	PRO	0	0.026	0.026	2.506	-5.232	-2.207	1.020	-1.527	-2.518	0.011
4	C	4	LEU	0	0.001	-0.011	5.276	0.351	0.358	-0.001	-0.003	-0.002	0.000
5	C	5	LEU	0	0.035	0.003	8.115	-0.140	-0.140	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.042	-0.001	10.436	0.036	0.036	0.000	0.000	0.000	0.000
7	C	7	ILE	0	0.015	0.007	13.749	0.033	0.033	0.000	0.000	0.000	0.000
8	C	8	ALA	0	0.013	0.009	16.560	-0.037	-0.037	0.000	0.000	0.000	0.000
9	C	9	ASN	0	-0.009	-0.011	17.874	0.003	0.003	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.006	0.002	21.427	0.015	0.015	0.000	0.000	0.000	0.000
11	C	11	THR	0	0.011	0.010	23.114	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.016	-0.008	25.051	0.007	0.007	0.000	0.000	0.000	0.000
13	C	13	LEU	0	-0.028	0.006	26.297	-0.004	-0.004	0.000	0.000	0.000	0.000
14	C	14	ARG	1	0.950	0.968	28.865	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.006	0.003	31.130	0.005	0.005	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.040	0.010	33.644	0.003	0.003	0.000	0.000	0.000	0.000
17	C	17	ASN	0	-0.007	-0.018	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.062	-0.036	34.361	0.003	0.003	0.000	0.000	0.000	0.000
19	C	19	PHE	0	0.053	0.019	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	ALA	0	-0.045	-0.014	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.059	-0.017	35.940	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.041	0.021	40.231	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	ASP	-1	-0.872	-0.932	37.279	-0.029	-0.029	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.067	-0.034	32.074	0.002	0.002	0.000	0.000	0.000	0.000
25	C	25	ASN	0	0.005	-0.029	28.992	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.848	-0.872	31.971	0.012	0.012	0.000	0.000	0.000	0.000
27	C	27	MET	0	-0.066	-0.042	28.410	0.000	0.000	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.047	-0.030	30.540	0.009	0.009	0.000	0.000	0.000	0.000
29	C	29	HIS	0	0.004	0.004	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.004	0.000	31.015	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.024	-0.019	32.404	0.006	0.006	0.000	0.000	0.000	0.000
32	C	32	ALA	0	-0.020	0.005	34.138	0.000	0.000	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.014	-0.008	32.612	0.005	0.005	0.000	0.000	0.000	0.000
34	C	34	SER	0	0.002	-0.008	29.315	0.004	0.004	0.000	0.000	0.000	0.000
35	C	35	ASN	0	0.010	0.019	26.371	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.882	-0.959	28.418	-0.028	-0.028	0.000	0.000	0.000	0.000
37	C	37	THR	0	-0.035	-0.010	31.348	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.029	-0.022	34.076	0.006	0.006	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.019	-0.004	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.013	-0.010	39.695	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	41	PHE	0	0.047	0.020	41.312	0.002	0.002	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.016	-0.008	44.062	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.980	0.991	47.335	0.028	0.028	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.004	-0.006	50.152	0.000	0.000	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.003	0.008	49.678	0.001	0.001	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.858	-0.931	53.853	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.039	-0.015	56.735	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	SER	0	-0.063	-0.034	57.459	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	49	GLY	0	-0.024	-0.020	54.452	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	LEU	0	-0.070	-0.038	54.118	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	51	ASP	-1	-0.840	-0.905	50.226	-0.017	-0.017	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.895	-0.947	53.271	-0.013	-0.013	0.000	0.000	0.000	0.000
53	C	53	MET	0	-0.037	-0.022	49.351	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	SER	0	-0.028	-0.009	51.916	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	PHE	0	0.028	-0.002	52.718	0.001	0.001	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.884	-0.959	54.081	-0.020	-0.020	0.000	0.000	0.000	0.000
57	C	57	TYR	0	-0.004	0.001	56.190	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.016	0.008	55.580	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.761	0.907	57.234	0.019	0.019	0.000	0.000	0.000	0.000
60	C	60	LYS	1	0.892	0.941	60.644	0.017	0.017	0.000	0.000	0.000	0.000
61	C	61	ILE	0	0.009	0.018	61.206	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	PRO	0	-0.058	-0.003	64.944	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	GLN	0	0.120	0.051	67.261	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	PHE	0	-0.003	0.003	69.906	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	ILE	0	-0.024	-0.009	70.996	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	GLN	0	-0.001	-0.016	73.759	0.001	0.001	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.024	0.024	77.485	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.910	0.961	80.887	0.004	0.004	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.047	0.031	84.028	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	PHE	0	-0.008	-0.003	87.545	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	THR	0	0.053	0.015	89.772	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.010	-0.002	93.459	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	THR	0	-0.024	-0.019	95.729	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.031	0.014	91.392	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.943	0.966	94.377	0.004	0.004	0.000	0.000	0.000	0.000
76	C	76	PRO	0	0.004	-0.012	93.505	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	GLN	0	0.011	-0.005	90.679	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.863	-0.916	89.882	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.042	-0.031	84.069	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.014	0.010	85.085	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	PHE	0	0.004	-0.016	76.263	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	GLN	0	0.024	0.004	79.794	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	83	THR	0	-0.010	0.021	73.955	0.001	0.001	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.801	0.891	72.397	0.005	0.005	0.000	0.000	0.000	0.000
85	C	85	VAL	0	0.013	0.012	69.344	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	MET	0	-0.035	0.003	67.531	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	PRO	0	0.059	0.047	63.406	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	HIS	0	-0.006	0.013	64.336	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	TYR	0	0.019	-0.029	66.282	0.000	0.000	0.000	0.000	0.000	0.000
90	C	90	PHE	0	0.010	-0.023	68.133	0.000	0.000	0.000	0.000	0.000	0.000
91	C	91	VAL	0	-0.012	-0.001	69.064	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	PRO	0	-0.049	-0.030	71.758	0.000	0.000	0.000	0.000	0.000	0.000
93	C	93	GLY	0	0.072	0.036	75.600	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	GLY	0	-0.051	-0.008	72.557	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	ASP	-1	-0.879	-0.959	71.401	0.001	0.001	0.000	0.000	0.000	0.000
96	C	96	VAL	0	-0.009	-0.003	67.918	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.029	-0.023	71.347	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.007	0.015	70.500	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.012	-0.001	73.877	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	MET	0	-0.069	-0.046	71.823	0.001	0.001	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.782	-0.876	75.722	0.010	0.010	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.786	0.866	78.813	-0.009	-0.009	0.000	0.000	0.000	0.000
103	C	103	ASP	-1	-0.876	-0.933	82.156	0.007	0.007	0.000	0.000	0.000	0.000
104	C	104	ILE	0	-0.038	0.004	77.688	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.015	-0.003	77.754	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	ARG	1	0.910	0.960	71.224	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	107	THR	0	0.020	0.006	74.269	0.000	0.000	0.000	0.000	0.000	0.000
108	C	108	ILE	0	-0.077	-0.023	67.698	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TRP	0	0.010	0.014	71.107	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	GLN	0	0.052	0.027	65.878	0.001	0.001	0.000	0.000	0.000	0.000
111	C	111	PRO	0	-0.018	-0.005	63.690	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.020	-0.011	66.371	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	HIS	0	0.013	-0.008	60.847	0.001	0.001	0.000	0.000	0.000	0.000
114	C	114	LEU	0	0.054	0.028	62.116	0.000	0.000	0.000	0.000	0.000	0.000
115	C	115	ALA	0	-0.026	-0.008	61.784	0.000	0.000	0.000	0.000	0.000	0.000
116	C	116	TYR	0	0.034	0.018	57.555	0.000	0.000	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.065	0.120	56.875	0.000	0.000	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.062	-0.055	56.817	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	119	SER	0	-0.116	-0.133	58.494	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	MET	0	0.048	0.025	52.474	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	PHE	0	-0.029	-0.007	51.146	0.000	0.000	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.947	0.997	55.224	0.009	0.009	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.070	-0.060	55.962	0.001	0.001	0.000	0.000	0.000	0.000
124	C	124	TRP	0	0.044	0.027	57.440	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.007	-0.023	58.493	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	GLY	0	0.070	0.053	60.837	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.111	-0.064	62.524	0.001	0.001	0.000	0.000	0.000	0.000
128	C	128	LEU	0	0.020	0.007	65.028	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	VAL	0	-0.020	-0.013	67.564	0.000	0.000	0.000	0.000	0.000	0.000
130	C	130	TYR	0	-0.031	-0.002	69.888	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	THR	0	-0.011	-0.017	73.037	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	PHE	0	-0.018	-0.026	75.056	0.001	0.001	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.888	0.944	75.569	0.008	0.008	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.016	-0.012	80.502	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	VAL	0	0.002	0.016	83.220	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	LYS	1	0.847	0.928	85.626	0.007	0.007	0.000	0.000	0.000	0.000
137	C	137	THR	0	-0.016	-0.015	88.493	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ASP	-1	-0.849	-0.931	89.953	-0.007	-0.007	0.000	0.000	0.000	0.000
139	C	139	TYR	0	-0.054	-0.035	92.154	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	HIS	0	0.022	0.034	92.020	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	SER	0	-0.013	-0.019	92.759	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	GLY	0	0.031	0.004	91.412	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ARG	1	0.844	0.931	89.376	0.008	0.008	0.000	0.000	0.000	0.000
144	C	144	VAL	0	0.060	0.030	84.555	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	GLU	-1	-0.794	-0.886	84.544	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.009	0.006	78.530	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.002	0.002	80.345	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	PHE	0	0.050	0.004	71.586	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	HIS	0	0.006	0.000	77.257	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.029	-0.006	73.197	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.072	0.020	70.078	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.002	0.014	74.501	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.784	-0.889	77.220	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.026	0.004	79.720	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	THR	0	-0.027	-0.029	82.770	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	THR	0	0.026	-0.001	85.591	0.000	0.000	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.007	0.002	87.753	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	THR	0	-0.026	0.013	83.326	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	TYR	0	0.026	0.014	86.298	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.012	-0.057	84.253	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	ASP	-1	-0.879	-0.943	84.330	-0.009	-0.009	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.041	-0.007	82.391	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.043	-0.007	79.608	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.026	0.003	75.582	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.873	0.937	79.230	0.010	0.010	0.000	0.000	0.000	0.000
166	C	166	ILE	0	-0.025	-0.002	78.137	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.003	0.000	82.439	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	0.003	0.009	83.502	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.866	-0.946	85.867	-0.008	-0.008	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.036	-0.024	84.925	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.892	0.949	88.831	0.008	0.008	0.000	0.000	0.000	0.000
172	C	172	GLU	-1	-0.833	-0.920	89.211	-0.008	-0.008	0.000	0.000	0.000	0.000
173	C	173	LYS	1	0.909	0.966	83.995	0.010	0.010	0.000	0.000	0.000	0.000
174	C	174	SER	0	0.047	0.017	83.516	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.872	-0.938	77.769	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	176	PHE	0	-0.027	-0.026	78.590	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	SER	0	0.020	0.023	73.011	0.000	0.000	0.000	0.000	0.000	0.000
178	C	178	VAL	0	-0.006	0.016	74.256	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	179	THR	0	0.045	0.010	68.004	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.060	-0.023	70.719	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.028	0.003	68.192	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	PHE	0	0.014	0.018	63.129	0.001	0.001	0.000	0.000	0.000	0.000
183	C	183	ILE	0	-0.012	-0.006	66.745	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	184	SER	0	-0.007	-0.021	65.246	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	PRO	0	0.005	0.000	66.675	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.046	-0.014	61.469	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.025	0.008	58.842	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	0.044	0.012	55.127	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.848	0.942	60.604	0.012	0.012	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.778	0.895	59.915	0.005	0.005	0.000	0.000	0.000	0.000
191	C	191	ILE	0	0.019	0.019	58.340	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	SER	0	0.010	-0.007	62.230	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ARG	1	1.053	1.029	64.669	0.000	0.000	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.030	0.040	66.823	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	ASP	-1	-0.785	-0.889	69.506	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	196	TRP	0	0.010	0.015	73.126	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.905	-0.938	75.897	-0.003	-0.003	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.778	0.877	73.939	0.003	0.003	0.000	0.000	0.000	0.000
199	C	199	PRO	0	-0.013	-0.009	77.108	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	TYR	0	0.053	0.015	70.505	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.058	-0.029	74.009	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.874	0.936	74.027	0.004	0.004	0.000	0.000	0.000	0.000
203	C	203	TYR	0	0.004	-0.053	69.848	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.066	0.050	70.248	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	HIS	0	-0.050	-0.035	62.046	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.027	0.013	65.289	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	207	SER	0	-0.048	-0.042	66.593	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	THR	0	-0.027	-0.022	67.155	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	GLY	0	0.089	0.053	69.585	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	THR	0	-0.061	-0.014	73.372	0.001	0.001	0.000	0.000	0.000	0.000
211	C	211	LEU	0	-0.007	0.010	74.915	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.050	-0.027	77.175	0.001	0.001	0.000	0.000	0.000	0.000
213	C	213	LEU	0	-0.007	0.010	80.751	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	LYS	1	0.854	0.924	82.583	0.008	0.008	0.000	0.000	0.000	0.000
215	C	215	ALA	0	0.039	0.037	86.211	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	LEU	0	-0.031	-0.023	89.012	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.099	-0.046	91.489	0.000	0.000	0.000	0.000	0.000	0.000
218	C	218	SER	0	-0.002	0.018	93.130	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	0.028	0.028	91.547	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.878	0.930	94.735	0.006	0.006	0.000	0.000	0.000	0.000
221	C	221	ALA	0	0.090	0.022	96.410	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	THR	0	-0.014	0.006	98.469	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	ASN	0	0.037	0.004	100.538	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.026	-0.008	101.739	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	VAL	0	0.003	0.010	99.771	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.013	0.012	95.541	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	SER	0	-0.004	0.001	92.931	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	ASN	0	0.018	-0.013	96.046	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	SER	0	-0.026	-0.015	90.650	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	VAL	0	0.032	0.015	87.430	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.928	-0.967	83.384	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.079	-0.044	81.538	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	0.050	0.019	78.756	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ILE	0	0.003	0.007	75.030	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.855	-0.943	72.097	-0.007	-0.007	0.000	0.000	0.000	0.000
236	C	236	VAL	0	-0.051	-0.028	68.083	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	ASN	0	0.042	0.026	65.716	0.000	0.000	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.024	0.003	62.657	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	GLY	0	-0.011	0.001	62.877	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.941	-0.996	60.062	-0.021	-0.021	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.808	-0.881	59.300	-0.019	-0.019	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.055	-0.018	59.450	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	ASN	0	0.061	0.026	53.530	0.000	0.000	0.000	0.000	0.000	0.000
244	C	244	VAL	0	0.025	-0.002	55.071	0.001	0.001	0.000	0.000	0.000	0.000
245	C	245	ILE	0	-0.004	0.017	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	246	ALA	0	-0.023	-0.030	51.368	0.001	0.001	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.042	0.021	48.716	0.001	0.001	0.000	0.000	0.000	0.000
248	C	248	ILE	0	-0.036	-0.021	49.801	0.001	0.001	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.880	-0.947	52.206	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	250	ASN	0	0.016	-0.001	53.331	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.037	0.008	57.232	0.001	0.001	0.000	0.000	0.000	0.000
252	C	252	PHE	0	-0.025	-0.029	59.808	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	PHE	0	0.008	0.015	56.683	0.000	0.000	0.000	0.000	0.000	0.000
254	C	254	PRO	0	-0.010	0.005	56.705	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	PHE	0	-0.014	-0.011	58.621	0.001	0.001	0.000	0.000	0.000	0.000
256	C	256	SER	0	0.019	0.013	58.601	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	257	LEU	0	0.009	-0.002	60.681	0.001	0.001	0.000	0.000	0.000	0.000
258	C	258	SER	0	0.026	0.010	62.591	0.001	0.001	0.000	0.000	0.000	0.000
259	C	259	PRO	0	-0.038	-0.011	63.140	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	260	GLY	0	0.012	0.007	66.134	0.000	0.000	0.000	0.000	0.000	0.000

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