FMO DATABASE

FMODB ID: QY92Y

Calculation Name: 1B35-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: C

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3435109.181324
FMO2-HF: Nuclear repulsion	3321688.83435
FMO2-HF: Total energy	-113420.346974
FMO2-MP2: Total energy	-113745.58957

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.
-4.597	-0.863	0.418	-1.994	-2.159	0.012

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 : 0.040 / q_NPA : 0.023

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	0.011	0.021	2.759	-3.670	0.041	0.419	-1.989	-2.142	0.012
4	C	4	THR	0	0.019	0.002	5.299	-0.838	-0.815	-0.001	-0.005	-0.017	0.000
5	C	5	VAL	0	0.004	0.005	8.976	0.109	0.109	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.012	-0.013	9.309	-0.046	-0.046	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.036	0.026	13.371	-0.003	-0.003	0.000	0.000	0.000	0.000
8	C	8	LYS	1	0.878	0.929	15.308	0.008	0.008	0.000	0.000	0.000	0.000
9	C	9	ILE	0	0.082	0.050	18.871	-0.032	-0.032	0.000	0.000	0.000	0.000
10	C	10	GLY	0	-0.050	-0.036	20.503	0.000	0.000	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.897	-0.926	23.496	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	CYS	0	-0.019	-0.026	26.531	-0.009	-0.009	0.000	0.000	0.000	0.000
13	C	13	LYS	1	0.941	0.983	28.541	0.045	0.045	0.000	0.000	0.000	0.000
14	C	14	LEU	0	0.058	0.013	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.891	0.944	31.858	0.062	0.062	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.039	0.026	33.817	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	GLN	0	0.043	0.015	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	GLY	0	-0.023	-0.010	36.927	0.002	0.002	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.863	0.921	37.090	0.056	0.056	0.000	0.000	0.000	0.000
20	C	20	MET	0	0.029	0.022	40.776	0.002	0.002	0.000	0.000	0.000	0.000
21	C	21	ALA	0	-0.022	-0.002	43.290	0.001	0.001	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.107	-0.054	42.925	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.043	0.021	45.052	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.803	-0.881	41.137	-0.053	-0.053	0.000	0.000	0.000	0.000
25	C	25	GLY	0	-0.001	-0.016	37.885	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	MET	0	-0.034	-0.026	31.064	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.783	-0.870	36.225	-0.075	-0.075	0.000	0.000	0.000	0.000
28	C	28	MET	0	-0.080	-0.051	30.743	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.043	-0.032	33.980	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	30	HIS	0	-0.024	-0.010	29.816	-0.008	-0.008	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.841	0.905	33.970	0.111	0.111	0.000	0.000	0.000	0.000
32	C	32	MET	0	0.022	0.006	34.783	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	33	ALA	0	-0.007	0.014	37.225	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.002	-0.006	33.327	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	SER	0	0.026	0.014	32.456	-0.010	-0.010	0.000	0.000	0.000	0.000
36	C	36	SER	0	0.048	0.021	29.008	0.009	0.009	0.000	0.000	0.000	0.000
37	C	37	THR	0	-0.003	-0.008	31.407	0.002	0.002	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.059	-0.024	33.741	0.007	0.007	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.909	-0.943	37.166	-0.086	-0.086	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.038	-0.021	39.889	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.901	-0.939	43.317	-0.065	-0.065	0.000	0.000	0.000	0.000
42	C	42	THR	0	-0.046	-0.037	44.862	0.002	0.002	0.000	0.000	0.000	0.000
43	C	43	ASN	0	-0.028	-0.009	47.823	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	44	GLU	-1	-0.895	-0.959	50.473	-0.039	-0.039	0.000	0.000	0.000	0.000
45	C	45	GLY	0	0.001	-0.007	54.196	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.036	-0.012	50.370	0.001	0.001	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.006	0.000	54.973	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	GLY	0	-0.014	0.000	58.129	0.002	0.002	0.000	0.000	0.000	0.000
49	C	49	THR	0	-0.062	-0.032	58.587	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	SER	0	0.045	0.029	56.509	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.040	-0.021	55.871	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.738	-0.863	53.847	-0.040	-0.040	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.056	-0.056	55.910	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.035	-0.014	51.651	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.759	-0.851	55.594	-0.031	-0.031	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.027	0.007	56.574	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.015	-0.024	59.014	0.002	0.002	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.791	0.917	58.469	0.032	0.032	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.009	0.003	59.929	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.020	-0.020	61.950	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	SER	0	-0.040	-0.027	64.711	0.001	0.001	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.006	0.014	64.868	0.001	0.001	0.000	0.000	0.000	0.000
63	C	63	PRO	0	0.001	0.009	68.557	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	-0.023	-0.036	69.409	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	TYR	0	0.001	-0.007	73.360	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	TRP	0	0.009	-0.005	74.367	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.812	-0.933	77.530	-0.016	-0.016	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.797	0.881	81.304	0.016	0.016	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.018	0.025	84.923	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	THR	0	-0.010	-0.007	88.157	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.012	0.001	91.773	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.846	0.896	94.164	0.012	0.012	0.000	0.000	0.000	0.000
73	C	73	THR	0	-0.030	-0.033	97.881	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	SER	0	-0.046	-0.026	99.854	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.815	-0.894	96.374	-0.011	-0.011	0.000	0.000	0.000	0.000
76	C	76	VAL	0	0.048	0.019	99.115	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	ILE	0	0.017	0.012	98.515	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.018	-0.016	95.462	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.009	-0.001	94.698	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.020	-0.015	89.153	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.033	-0.012	90.200	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.012	-0.018	79.849	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.721	-0.826	84.016	-0.012	-0.012	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.031	-0.007	77.826	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	85	TYR	0	0.072	0.034	76.629	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.021	-0.005	73.619	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	87	SER	0	0.002	-0.018	70.752	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.098	0.042	67.160	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	PHE	0	-0.047	-0.002	66.458	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.804	0.912	69.914	0.018	0.018	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.019	-0.002	69.189	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.824	0.931	72.578	0.018	0.018	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.044	0.018	75.803	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.040	-0.032	76.737	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	SER	0	0.013	-0.008	78.681	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	ALA	0	0.026	0.010	82.163	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.015	-0.001	84.567	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.047	-0.008	78.765	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	THR	0	0.027	-0.002	78.754	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	ASP	-1	-0.798	-0.859	75.882	-0.018	-0.018	0.000	0.000	0.000	0.000
101	C	101	ARG	1	0.802	0.882	73.918	0.018	0.018	0.000	0.000	0.000	0.000
102	C	102	PHE	0	-0.005	-0.012	72.190	0.001	0.001	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.874	0.945	73.572	0.018	0.018	0.000	0.000	0.000	0.000
104	C	104	CYS	0	-0.032	-0.029	69.444	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.054	0.050	70.716	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	HIS	0	0.073	0.037	64.759	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	MET	0	-0.028	0.011	65.606	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.026	0.026	66.345	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.932	0.954	61.412	0.030	0.030	0.000	0.000	0.000	0.000
110	C	110	VAL	0	0.007	0.012	60.660	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	111	ALA	0	0.033	0.011	62.301	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	ASN	0	-0.004	-0.012	64.133	0.001	0.001	0.000	0.000	0.000	0.000
113	C	113	ALA	0	-0.016	0.001	59.115	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	PHE	0	0.007	0.023	56.561	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	115	THR	0	-0.010	-0.002	58.969	0.001	0.001	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.038	-0.030	59.497	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	TRP	0	-0.004	-0.022	61.838	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.810	0.886	62.590	0.021	0.021	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.025	0.011	65.014	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.071	-0.063	66.913	0.001	0.001	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.020	-0.014	69.252	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	VAL	0	-0.013	0.013	71.475	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.005	-0.018	74.009	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	THR	0	0.016	0.010	77.030	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.023	-0.001	79.620	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	LYS	1	0.833	0.889	78.787	0.018	0.018	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.000	-0.009	85.077	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.017	0.004	87.793	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.776	0.890	90.197	0.013	0.013	0.000	0.000	0.000	0.000
130	C	130	THR	0	-0.007	0.005	93.453	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	GLN	0	0.036	0.007	95.237	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.030	-0.006	97.303	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	0.076	0.024	97.046	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	-0.049	-0.028	98.006	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	0.110	0.050	97.627	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.804	0.903	95.077	0.010	0.010	0.000	0.000	0.000	0.000
137	C	137	LEU	0	0.028	0.035	90.571	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ARG	1	0.808	0.884	89.987	0.010	0.010	0.000	0.000	0.000	0.000
139	C	139	ILE	0	0.013	0.006	84.289	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	SER	0	0.015	0.000	84.665	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.015	0.007	76.024	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	ILE	0	-0.024	-0.015	81.368	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.000	-0.009	77.649	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.075	-0.067	73.104	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	TYR	0	-0.021	-0.013	79.260	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.028	-0.045	76.068	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ASN	0	0.066	0.004	82.163	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.022	-0.001	85.587	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	THR	0	-0.026	0.008	86.223	0.000	0.000	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.013	0.004	80.402	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	SER	0	-0.036	-0.020	83.163	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	THR	0	0.006	0.003	85.312	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	GLY	0	0.035	0.040	88.228	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	THR	0	-0.008	-0.006	90.189	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	0.028	0.021	86.940	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.748	-0.819	89.178	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.066	0.039	89.867	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.018	-0.029	90.952	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.847	0.885	87.806	0.009	0.009	0.000	0.000	0.000	0.000
160	C	160	THR	0	-0.048	-0.015	85.670	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	GLN	0	0.018	0.013	81.441	0.000	0.000	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.826	0.887	84.692	0.010	0.010	0.000	0.000	0.000	0.000
163	C	163	ILE	0	0.016	0.025	83.950	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	VAL	0	-0.011	-0.015	87.302	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	VAL	0	-0.005	0.007	87.908	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.750	-0.864	91.213	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.010	0.012	89.646	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.853	0.902	93.612	0.011	0.011	0.000	0.000	0.000	0.000
169	C	169	THR	0	0.046	0.024	92.684	0.000	0.000	0.000	0.000	0.000	0.000
170	C	170	SER	0	0.002	-0.014	89.384	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	THR	0	0.037	0.018	88.413	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.004	0.013	83.581	0.000	0.000	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.012	-0.003	83.623	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.026	-0.021	78.137	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	PHE	0	0.021	0.011	78.483	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.007	-0.002	72.281	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.019	0.004	74.941	0.001	0.001	0.000	0.000	0.000	0.000
178	C	178	PRO	0	0.020	0.003	72.219	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.006	-0.005	67.509	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.011	-0.010	70.817	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.076	0.030	71.486	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.038	-0.002	71.115	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.911	0.952	66.378	0.014	0.014	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.007	0.006	62.695	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	TRP	0	0.032	0.026	59.064	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	LEU	0	-0.018	0.005	64.650	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	TYR	0	0.035	0.014	63.258	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	CYS	0	-0.059	-0.016	63.434	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	ILE	0	-0.006	-0.010	66.322	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.818	0.902	69.210	0.019	0.019	0.000	0.000	0.000	0.000
191	C	191	PRO	0	0.058	0.016	72.210	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.813	-0.892	75.564	-0.016	-0.016	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.053	-0.027	72.244	0.000	0.000	0.000	0.000	0.000	0.000
194	C	194	SER	0	0.085	0.038	74.308	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	TRP	0	-0.004	0.005	69.011	0.001	0.001	0.000	0.000	0.000	0.000
196	C	196	LEU	0	-0.031	-0.019	71.836	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.024	-0.016	75.157	0.001	0.001	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.801	0.881	77.407	0.010	0.010	0.000	0.000	0.000	0.000
199	C	199	ASP	-1	-0.810	-0.882	79.622	-0.009	-0.009	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.036	-0.020	83.228	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.026	0.010	83.120	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	ASP	-1	-0.870	-0.945	80.610	-0.013	-0.013	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.015	-0.002	77.714	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.020	0.011	78.305	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.030	-0.006	73.940	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	MET	0	0.017	0.010	74.194	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	207	TYR	0	0.004	0.017	74.159	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.030	-0.021	70.063	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	CYS	0	-0.067	-0.015	69.420	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	VAL	0	0.004	0.019	70.690	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	SER	0	0.066	0.048	72.694	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	GLY	0	0.022	0.016	74.465	0.001	0.001	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.036	-0.001	78.015	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.007	0.002	78.732	0.000	0.000	0.000	0.000	0.000	0.000
215	C	215	ARG	1	0.766	0.839	81.360	0.012	0.012	0.000	0.000	0.000	0.000
216	C	216	VAL	0	0.000	0.002	85.161	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	GLU	-1	-0.774	-0.876	87.969	-0.011	-0.011	0.000	0.000	0.000	0.000
218	C	218	VAL	0	-0.013	0.011	91.674	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	-0.058	-0.023	94.642	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	ASN	0	-0.024	-0.037	96.570	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	GLN	0	0.041	0.014	98.321	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LEU	0	-0.031	0.010	96.620	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	VAL	0	0.004	-0.002	99.404	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.029	0.003	100.997	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	ALA	0	0.010	0.014	102.577	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	GLN	0	0.002	-0.015	104.572	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	ASN	0	-0.008	0.007	104.200	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	VAL	0	-0.038	-0.017	100.109	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	PHE	0	0.047	0.033	96.295	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	SER	0	0.037	0.022	99.720	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.839	-0.910	96.358	-0.012	-0.012	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.013	0.000	91.581	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	ASP	-1	-0.783	-0.856	88.090	-0.015	-0.015	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.027	-0.013	86.120	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	ILE	0	0.049	0.033	81.833	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	CYS	0	-0.064	-0.023	81.171	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	GLU	-1	-0.804	-0.898	76.801	-0.019	-0.019	0.000	0.000	0.000	0.000
238	C	238	VAL	0	-0.036	-0.026	73.725	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	ASN	0	-0.033	-0.014	69.903	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	GLY	0	0.087	0.017	67.497	0.001	0.001	0.000	0.000	0.000	0.000
241	C	241	GLY	0	-0.027	-0.005	68.563	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	PRO	0	-0.018	-0.036	65.584	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	243	ASP	-1	-0.744	-0.832	63.508	-0.021	-0.021	0.000	0.000	0.000	0.000
244	C	244	LEU	0	-0.065	0.001	64.319	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	GLU	-1	-0.839	-0.900	59.377	-0.025	-0.025	0.000	0.000	0.000	0.000
246	C	246	PHE	0	-0.005	-0.043	59.706	0.001	0.001	0.000	0.000	0.000	0.000
247	C	247	ALA	0	0.017	0.021	57.025	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	248	GLY	0	0.010	0.005	55.744	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	249	PRO	0	-0.003	0.015	53.233	0.001	0.001	0.000	0.000	0.000	0.000
250	C	250	THR	0	-0.033	-0.027	55.019	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	CYS	0	0.015	0.002	56.755	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.032	-0.011	58.136	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	ARG	1	0.824	0.902	61.455	0.023	0.023	0.000	0.000	0.000	0.000
254	C	254	TYR	0	0.000	0.000	64.664	0.001	0.001	0.000	0.000	0.000	0.000
255	C	255	VAL	0	0.035	0.014	62.937	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	256	PRO	0	-0.039	-0.031	63.440	0.001	0.001	0.000	0.000	0.000	0.000
257	C	257	TYR	0	-0.029	-0.027	66.454	0.000	0.000	0.000	0.000	0.000	0.000
258	C	258	ALA	0	0.005	-0.003	68.532	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLY	0	0.047	0.041	70.511	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.854	-0.902	73.548	-0.021	-0.021	0.000	0.000	0.000	0.000
261	C	261	PHE	0	0.008	0.007	74.095	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	THR	0	-0.042	-0.035	79.381	0.001	0.001	0.000	0.000	0.000	0.000
263	C	263	LEU	0	0.068	0.043	82.779	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	ALA	0	-0.042	-0.021	84.517	0.000	0.000	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.755	-0.867	80.109	-0.019	-0.019	0.000	0.000	0.000	0.000
266	C	266	THR	0	0.014	0.002	79.440	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	ARG	1	0.938	0.957	81.044	0.016	0.016	0.000	0.000	0.000	0.000
268	C	268	LYS	1	0.728	0.851	80.828	0.019	0.019	0.000	0.000	0.000	0.000
269	C	269	ILE	0	0.040	0.015	76.720	0.000	0.000	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.913	-0.960	79.055	-0.020	-0.020	0.000	0.000	0.000	0.000
271	C	271	ALA	0	-0.008	0.014	80.702	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	GLU	-1	-0.801	-0.884	79.162	-0.020	-0.020	0.000	0.000	0.000	0.000
273	C	273	ARG	1	0.991	0.991	72.369	0.024	0.024	0.000	0.000	0.000	0.000
274	C	274	THR	0	-0.026	-0.012	77.719	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	275	GLN	0	-0.047	-0.013	80.277	0.000	0.000	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.933	-0.939	74.411	-0.024	-0.024	0.000	0.000	0.000	0.000
277	C	277	TYR	0	-0.125	-0.091	71.749	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	278	SER	0	-0.014	-0.008	75.937	0.000	0.000	0.000	0.000	0.000	0.000
279	C	279	ASN	0	-0.053	-0.030	76.425	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	280	ASN	0	-0.108	-0.050	78.816	0.000	0.000	0.000	0.000	0.000	0.000
281	C	281	GLU	-1	-0.918	-0.967	82.297	-0.019	-0.019	0.000	0.000	0.000	0.000
282	C	282	ASP	-1	-0.956	-0.972	78.165	-0.023	-0.023	0.000	0.000	0.000	0.000

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