FMO DATABASE

FMODB ID: R9378

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	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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3426187.747559
FMO2-HF: Nuclear repulsion	3312767.990735
FMO2-HF: Total energy	-113419.756824
FMO2-MP2: Total energy	-113744.878582

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.
-4.265	-0.086	0.12	-2.173	-2.125	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 : 0.027 / 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	C	3	PRO	0	0.015	0.015	3.030	-3.682	0.472	0.121	-2.169	-2.106	0.011
4	C	4	THR	0	0.021	0.010	5.267	-0.635	-0.610	-0.001	-0.004	-0.019	0.000
5	C	5	VAL	0	-0.004	-0.010	8.867	0.132	0.132	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.004	-0.004	10.050	0.016	0.016	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.005	0.016	13.840	0.003	0.003	0.000	0.000	0.000	0.000
8	C	8	LYS	1	0.963	0.979	15.727	0.041	0.041	0.000	0.000	0.000	0.000
9	C	9	ILE	0	0.044	0.029	18.800	-0.024	-0.024	0.000	0.000	0.000	0.000
10	C	10	GLY	0	-0.088	-0.044	21.127	0.005	0.005	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.871	-0.922	23.638	-0.022	-0.022	0.000	0.000	0.000	0.000
12	C	12	CYS	0	-0.043	-0.040	26.606	-0.006	-0.006	0.000	0.000	0.000	0.000
13	C	13	LYS	1	0.960	0.993	28.621	0.056	0.056	0.000	0.000	0.000	0.000
14	C	14	LEU	0	0.042	0.014	28.338	-0.004	-0.004	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.907	0.945	32.112	0.072	0.072	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.035	0.028	34.078	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	GLN	0	0.052	0.002	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	18	GLY	0	-0.043	-0.022	36.815	0.003	0.003	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.962	0.985	36.553	0.064	0.064	0.000	0.000	0.000	0.000
20	C	20	MET	0	0.034	0.034	40.722	0.002	0.002	0.000	0.000	0.000	0.000
21	C	21	ALA	0	-0.007	0.000	43.006	0.001	0.001	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.082	-0.039	43.049	0.001	0.001	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.042	0.021	44.767	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.895	-0.932	42.288	-0.055	-0.055	0.000	0.000	0.000	0.000
25	C	25	GLY	0	-0.029	-0.029	38.525	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	MET	0	-0.034	-0.032	31.661	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.803	-0.876	36.526	-0.084	-0.084	0.000	0.000	0.000	0.000
28	C	28	MET	0	-0.085	-0.053	30.781	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.033	-0.025	33.992	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	30	HIS	0	-0.020	0.002	29.838	-0.009	-0.009	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.858	0.914	33.569	0.116	0.116	0.000	0.000	0.000	0.000
32	C	32	MET	0	0.026	0.008	34.785	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	33	ALA	0	-0.029	-0.001	37.269	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.035	0.014	33.332	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	SER	0	0.024	0.021	33.018	-0.011	-0.011	0.000	0.000	0.000	0.000
36	C	36	SER	0	0.006	-0.001	29.141	0.009	0.009	0.000	0.000	0.000	0.000
37	C	37	THR	0	0.010	-0.028	31.592	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.100	-0.038	33.981	0.008	0.008	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.863	-0.933	37.566	-0.089	-0.089	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.042	-0.004	40.169	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.912	-0.951	43.609	-0.067	-0.067	0.000	0.000	0.000	0.000
42	C	42	THR	0	-0.028	-0.017	44.979	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ASN	0	-0.015	-0.013	47.796	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	44	GLU	-1	-0.912	-0.964	50.508	-0.040	-0.040	0.000	0.000	0.000	0.000
45	C	45	GLY	0	0.004	-0.007	54.237	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.038	-0.006	50.466	0.001	0.001	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.003	-0.009	55.056	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	GLY	0	-0.013	0.002	58.220	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	THR	0	-0.037	-0.012	58.994	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	SER	0	0.035	0.013	56.889	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.046	-0.021	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.795	-0.895	53.688	-0.043	-0.043	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.055	-0.045	55.843	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.022	-0.012	52.093	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.789	-0.855	55.898	-0.033	-0.033	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.058	0.009	56.726	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.031	-0.028	59.353	0.002	0.002	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.842	0.933	59.199	0.033	0.033	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.003	0.007	60.365	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.020	-0.024	62.319	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	SER	0	-0.048	-0.029	65.076	0.001	0.001	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.012	0.021	65.013	0.001	0.001	0.000	0.000	0.000	0.000
63	C	63	PRO	0	-0.007	0.006	68.845	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	-0.032	-0.036	69.698	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	TYR	0	0.029	0.009	73.677	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	TRP	0	0.004	-0.011	74.609	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.832	-0.923	77.846	-0.017	-0.017	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.819	0.894	81.540	0.017	0.017	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.017	0.019	85.101	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	THR	0	0.002	-0.001	88.397	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.007	0.006	92.025	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.866	0.908	94.212	0.013	0.013	0.000	0.000	0.000	0.000
73	C	73	THR	0	-0.022	-0.018	97.907	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	SER	0	-0.020	-0.012	100.824	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.848	-0.906	96.492	-0.012	-0.012	0.000	0.000	0.000	0.000
76	C	76	VAL	0	0.027	0.008	99.410	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	ILE	0	0.013	0.007	98.782	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.021	-0.016	95.856	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	THR	0	0.000	0.010	94.904	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.029	-0.024	89.425	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.025	-0.010	90.462	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.037	-0.035	80.379	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.727	-0.833	84.314	-0.013	-0.013	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.022	-0.006	78.179	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	85	TYR	0	0.065	0.029	76.863	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.021	-0.005	74.017	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	87	SER	0	0.028	0.005	71.003	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.083	0.030	67.369	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	PHE	0	-0.040	-0.009	66.875	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.822	0.935	70.171	0.020	0.020	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.024	0.003	69.265	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.863	0.952	72.648	0.019	0.019	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.065	0.032	75.920	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.033	-0.015	77.105	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	SER	0	0.006	-0.008	78.863	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	ALA	0	0.030	0.014	82.389	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.011	0.000	84.923	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.026	0.006	78.872	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	THR	0	0.003	-0.017	79.318	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	ASP	-1	-0.812	-0.865	75.964	-0.021	-0.021	0.000	0.000	0.000	0.000
101	C	101	ARG	1	0.823	0.889	74.047	0.020	0.020	0.000	0.000	0.000	0.000
102	C	102	PHE	0	-0.018	-0.024	72.091	0.001	0.001	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.883	0.955	73.394	0.020	0.020	0.000	0.000	0.000	0.000
104	C	104	CYS	0	-0.029	-0.037	69.637	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.041	0.036	70.665	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	HIS	0	0.096	0.048	64.933	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	MET	0	-0.023	0.006	65.738	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.015	0.022	66.547	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.942	0.964	61.736	0.032	0.032	0.000	0.000	0.000	0.000
110	C	110	VAL	0	0.027	0.020	60.889	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	111	ALA	0	0.041	0.020	62.390	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	ASN	0	-0.051	-0.030	64.151	0.001	0.001	0.000	0.000	0.000	0.000
113	C	113	ALA	0	-0.018	-0.013	59.439	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	PHE	0	0.023	0.018	56.593	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	115	THR	0	-0.039	-0.022	59.106	0.001	0.001	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.037	-0.031	59.530	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	TRP	0	0.011	-0.009	62.313	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.834	0.905	62.725	0.023	0.023	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.024	0.022	65.458	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.053	-0.042	67.383	0.001	0.001	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.029	-0.016	69.583	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	VAL	0	-0.004	0.005	71.855	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.018	-0.022	74.459	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	THR	0	0.023	0.007	77.270	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.029	-0.006	79.834	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	LYS	1	0.844	0.893	78.834	0.019	0.019	0.000	0.000	0.000	0.000
127	C	127	PHE	0	-0.005	-0.018	85.137	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.020	0.016	87.784	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.848	0.930	90.210	0.014	0.014	0.000	0.000	0.000	0.000
130	C	130	THR	0	-0.006	-0.003	93.673	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	GLN	0	-0.038	-0.025	95.197	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	0.004	0.004	97.492	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	0.055	0.030	97.101	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	-0.056	-0.039	98.222	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	0.091	0.043	97.487	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.843	0.940	95.101	0.011	0.011	0.000	0.000	0.000	0.000
137	C	137	LEU	0	0.014	0.021	90.568	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ARG	1	0.795	0.878	90.406	0.011	0.011	0.000	0.000	0.000	0.000
139	C	139	ILE	0	0.017	0.011	84.608	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	SER	0	-0.023	-0.018	84.854	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.025	0.019	76.380	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	ILE	0	-0.008	-0.015	81.905	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	-0.027	-0.022	78.133	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.068	-0.068	73.544	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	TYR	0	0.002	0.005	79.716	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.035	-0.051	76.496	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ASN	0	0.047	0.004	82.497	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.041	0.000	85.722	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	THR	0	-0.028	0.005	86.240	0.000	0.000	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.008	-0.001	80.682	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	SER	0	-0.044	-0.010	83.742	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	THR	0	0.025	0.009	85.787	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	GLY	0	0.015	0.018	88.583	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	THR	0	0.001	0.012	90.292	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	0.020	0.012	87.527	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.776	-0.853	89.728	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.065	0.012	90.460	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.018	-0.026	91.036	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.838	0.909	87.945	0.010	0.010	0.000	0.000	0.000	0.000
160	C	160	THR	0	-0.037	0.008	85.817	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	GLN	0	0.004	0.013	81.633	0.000	0.000	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.856	0.895	85.205	0.011	0.011	0.000	0.000	0.000	0.000
163	C	163	ILE	0	0.025	0.030	84.192	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	VAL	0	-0.011	-0.011	87.601	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	VAL	0	0.004	0.008	87.975	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.780	-0.884	91.279	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.018	0.001	89.881	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.872	0.910	93.974	0.011	0.011	0.000	0.000	0.000	0.000
169	C	169	THR	0	0.062	0.023	93.478	0.000	0.000	0.000	0.000	0.000	0.000
170	C	170	SER	0	-0.013	-0.002	89.456	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	THR	0	0.029	0.002	88.313	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.011	0.021	83.604	0.000	0.000	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.008	0.004	84.200	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.031	-0.015	78.633	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	PHE	0	0.026	0.015	78.796	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.022	0.012	72.626	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.030	-0.010	75.131	0.001	0.001	0.000	0.000	0.000	0.000
178	C	178	PRO	0	0.014	0.001	72.492	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.001	0.000	67.976	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.007	-0.008	71.310	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.067	0.036	71.335	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.021	0.001	71.416	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.900	0.955	66.327	0.016	0.016	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.016	0.002	62.940	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	TRP	0	0.008	0.013	59.238	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	LEU	0	-0.003	0.017	65.175	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	TYR	0	0.029	0.006	63.540	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	CYS	0	-0.055	-0.003	63.741	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	ILE	0	-0.005	-0.019	66.606	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.819	0.909	69.371	0.021	0.021	0.000	0.000	0.000	0.000
191	C	191	PRO	0	0.055	0.017	72.252	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.818	-0.898	75.562	-0.018	-0.018	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.060	-0.033	72.329	0.000	0.000	0.000	0.000	0.000	0.000
194	C	194	SER	0	0.075	0.027	74.445	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	TRP	0	-0.029	-0.010	69.274	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	LEU	0	-0.008	-0.007	72.066	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.044	0.002	75.437	0.001	0.001	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.843	0.905	78.077	0.012	0.012	0.000	0.000	0.000	0.000
199	C	199	ASP	-1	-0.829	-0.904	79.818	-0.011	-0.011	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.031	-0.019	83.056	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.034	0.026	83.298	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	ASP	-1	-0.872	-0.953	81.120	-0.015	-0.015	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.022	-0.002	78.022	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.002	0.001	78.884	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.024	-0.009	74.434	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	MET	0	0.016	0.005	74.660	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	207	TYR	0	0.028	0.025	74.718	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.032	-0.016	70.602	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	CYS	0	-0.076	-0.030	69.964	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	VAL	0	-0.002	0.016	71.165	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	SER	0	0.071	0.045	73.206	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	GLY	0	0.027	0.026	75.003	0.001	0.001	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.040	-0.003	78.514	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.013	-0.002	79.294	0.000	0.000	0.000	0.000	0.000	0.000
215	C	215	ARG	1	0.774	0.852	81.942	0.013	0.013	0.000	0.000	0.000	0.000
216	C	216	VAL	0	0.004	0.007	85.682	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	GLU	-1	-0.786	-0.893	88.341	-0.012	-0.012	0.000	0.000	0.000	0.000
218	C	218	VAL	0	0.000	0.015	91.966	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	-0.045	-0.011	95.114	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	ASN	0	-0.024	-0.035	96.849	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	GLN	0	0.032	0.004	98.837	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LEU	0	-0.025	0.007	96.660	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	VAL	0	0.002	-0.005	99.666	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.005	-0.013	101.128	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	ALA	0	0.012	0.020	102.837	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	GLN	0	0.024	-0.006	104.716	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	ASN	0	-0.022	-0.003	104.948	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	VAL	0	-0.019	-0.006	100.340	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	PHE	0	0.037	0.034	96.353	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	SER	0	0.038	0.017	99.581	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.842	-0.925	96.185	-0.013	-0.013	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.023	-0.006	91.639	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	ASP	-1	-0.813	-0.872	88.334	-0.016	-0.016	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.041	-0.027	86.204	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	ILE	0	0.027	0.013	81.826	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	CYS	0	-0.042	-0.012	81.210	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	GLU	-1	-0.814	-0.902	76.886	-0.020	-0.020	0.000	0.000	0.000	0.000
238	C	238	VAL	0	-0.044	-0.031	73.630	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	ASN	0	-0.021	-0.004	70.200	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	GLY	0	0.049	0.002	67.871	0.001	0.001	0.000	0.000	0.000	0.000
241	C	241	GLY	0	-0.010	0.009	68.915	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	PRO	0	-0.009	-0.035	65.632	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	243	ASP	-1	-0.775	-0.866	63.931	-0.022	-0.022	0.000	0.000	0.000	0.000
244	C	244	LEU	0	-0.068	-0.007	64.466	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	GLU	-1	-0.854	-0.911	59.402	-0.027	-0.027	0.000	0.000	0.000	0.000
246	C	246	PHE	0	-0.011	-0.043	59.944	0.001	0.001	0.000	0.000	0.000	0.000
247	C	247	ALA	0	0.015	0.006	57.318	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	248	GLY	0	0.012	0.006	55.974	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	249	PRO	0	-0.009	0.016	53.407	0.001	0.001	0.000	0.000	0.000	0.000
250	C	250	THR	0	-0.016	-0.011	55.019	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.001	0.008	56.749	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.007	-0.004	58.226	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	ARG	1	0.833	0.929	61.387	0.025	0.025	0.000	0.000	0.000	0.000
254	C	254	TYR	0	-0.004	-0.006	64.602	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	VAL	0	0.030	0.003	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	256	PRO	0	-0.047	-0.034	63.362	0.001	0.001	0.000	0.000	0.000	0.000
257	C	257	TYR	0	-0.024	-0.017	66.358	0.000	0.000	0.000	0.000	0.000	0.000
258	C	258	ALA	0	0.012	-0.001	68.507	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLY	0	0.020	0.026	70.467	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.838	-0.900	73.384	-0.023	-0.023	0.000	0.000	0.000	0.000
261	C	261	PHE	0	-0.019	-0.011	74.296	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	THR	0	-0.068	-0.045	79.583	0.001	0.001	0.000	0.000	0.000	0.000
263	C	263	LEU	0	0.087	0.042	82.808	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	ALA	0	-0.025	-0.019	85.066	0.000	0.000	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.795	-0.904	79.882	-0.021	-0.021	0.000	0.000	0.000	0.000
266	C	266	THR	0	0.055	0.011	79.387	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	ARG	1	0.954	0.980	81.514	0.018	0.018	0.000	0.000	0.000	0.000
268	C	268	LYS	1	0.747	0.867	81.165	0.021	0.021	0.000	0.000	0.000	0.000
269	C	269	ILE	0	0.037	0.015	77.097	0.000	0.000	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.928	-0.961	79.355	-0.022	-0.022	0.000	0.000	0.000	0.000
271	C	271	ALA	0	-0.023	0.000	80.835	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	GLU	-1	-0.799	-0.885	79.583	-0.021	-0.021	0.000	0.000	0.000	0.000
273	C	273	ARG	1	0.994	0.990	72.760	0.025	0.025	0.000	0.000	0.000	0.000
274	C	274	THR	0	-0.016	0.002	77.853	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	275	GLN	0	-0.043	-0.010	80.264	0.000	0.000	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.946	-0.956	74.866	-0.025	-0.025	0.000	0.000	0.000	0.000
277	C	277	TYR	0	-0.130	-0.081	71.711	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	278	SER	0	0.007	0.011	76.016	0.000	0.000	0.000	0.000	0.000	0.000
279	C	279	ASN	0	-0.054	-0.031	76.639	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	280	ASN	0	-0.116	-0.070	79.338	0.000	0.000	0.000	0.000	0.000	0.000
281	C	281	GLU	-1	-0.936	-0.972	82.589	-0.020	-0.020	0.000	0.000	0.000	0.000
282	C	282	ASP	-1	-0.949	-0.963	78.076	-0.024	-0.024	0.000	0.000	0.000	0.000

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