FMO DATABASE

FMODB ID: 53L9Z

Calculation Name: 1B35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: A

ChEMBL ID:

UniProt ID: P13418

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	-3077932.795923
FMO2-HF: Nuclear repulsion	2975917.381695
FMO2-HF: Total energy	-102015.414228
FMO2-MP2: Total energy	-102309.774573

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:1:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-5.935	-6.54	8.362	-3.932	-3.823	-0.032

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.025

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	3	GLY	0	-0.032	-0.022	3.817	0.805	2.663	-0.024	-0.935	-0.898	0.000
4	A	4	GLU	-1	-0.953	-0.978	6.107	-0.336	-0.336	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.948	-0.969	7.622	-0.549	-0.549	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.011	-0.003	1.885	-6.176	-9.098	8.383	-2.944	-2.517	-0.032
7	A	7	GLN	0	-0.032	-0.007	5.693	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.029	0.019	7.936	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.026	10.547	0.059	0.059	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.962	0.976	14.245	0.231	0.231	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.034	0.004	16.919	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.878	-0.933	12.939	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.034	0.020	13.911	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.108	-0.060	15.003	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.071	-0.039	17.252	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.031	-0.010	16.156	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.004	0.014	10.471	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.073	-0.043	9.844	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.035	0.012	4.678	-0.050	0.021	-0.001	-0.003	-0.066	0.000
20	A	20	ILE	0	0.020	0.011	3.551	-0.074	0.249	0.005	-0.049	-0.279	0.000
21	A	21	SER	0	0.016	0.019	5.138	-0.181	-0.116	-0.001	-0.001	-0.063	0.000
22	A	22	ILE	0	-0.006	0.000	5.459	0.135	0.135	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.855	-0.945	6.439	0.106	0.106	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.069	-0.029	7.192	0.106	0.106	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.069	-0.027	8.156	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.959	0.977	10.543	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.068	0.041	11.447	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.064	-0.048	13.982	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.014	-0.001	17.768	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.104	0.056	21.113	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.049	-0.003	24.843	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.030	-0.008	26.999	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.005	0.001	24.837	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.041	0.006	25.997	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.018	-0.003	30.486	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.025	-0.010	31.705	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.031	-0.016	30.877	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.061	-0.011	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.043	0.023	34.030	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.966	-0.976	34.037	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.920	0.955	25.796	0.073	0.073	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.005	0.005	29.845	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.026	-0.038	27.621	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.012	0.004	27.611	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.098	0.050	28.362	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.909	0.947	31.511	0.080	0.080	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.037	0.024	32.060	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.010	-0.006	30.744	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.006	-0.009	34.866	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.861	0.953	37.358	0.060	0.060	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.942	0.989	37.936	0.061	0.061	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.001	-0.009	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.005	0.011	43.544	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.017	-0.011	44.443	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.023	-0.028	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.047	0.025	48.050	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.975	-1.003	49.631	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.014	0.027	51.998	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.019	0.020	54.132	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.010	-0.018	57.260	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.034	0.011	61.035	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.049	-0.002	64.175	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.012	0.001	66.990	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.892	-0.956	68.846	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.030	0.016	70.448	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.021	-0.004	65.169	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.024	-0.021	63.030	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.030	0.020	57.941	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.003	-0.001	56.524	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.010	-0.015	51.762	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.024	50.554	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.020	-0.025	49.043	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.018	-0.014	44.844	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.025	0.029	44.361	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.011	0.004	39.598	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.006	0.004	43.023	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.011	-0.058	40.642	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.005	0.007	36.885	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.005	0.002	39.475	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	LYS	1	1.008	0.994	40.063	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.027	0.002	42.039	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.039	0.008	39.299	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.002	-0.014	41.836	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.027	-0.007	41.820	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.059	0.009	43.858	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.908	0.976	42.407	0.064	0.064	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.012	-0.007	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.036	-0.026	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.016	-0.002	40.229	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.023	-0.006	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.002	-0.025	35.906	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.826	-0.918	37.105	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.015	0.013	30.762	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.017	-0.035	29.346	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.014	-0.018	32.267	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.012	-0.011	32.560	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	0.013	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.065	-0.043	28.867	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.064	0.044	31.409	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.005	0.009	33.476	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.011	0.001	35.167	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.883	0.935	37.748	0.060	0.060	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.046	0.022	40.362	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.022	-0.006	43.038	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.033	-0.006	42.739	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.868	0.931	44.765	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.013	-0.008	47.910	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.875	0.943	48.467	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.048	-0.003	52.504	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.018	0.022	54.875	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.073	0.012	57.389	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.916	-0.963	59.609	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.031	-0.014	63.321	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.032	-0.062	64.086	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.906	-0.926	67.657	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.045	0.020	68.794	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.029	-0.005	63.892	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.032	-0.010	64.543	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.032	0.004	65.532	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.007	-0.006	66.279	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.950	0.993	58.630	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.914	0.951	65.497	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.941	0.977	62.509	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.022	-0.003	63.778	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.022	-0.009	65.942	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.030	0.009	66.133	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.026	0.013	66.464	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.044	0.005	62.321	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.034	-0.032	64.222	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.021	0.017	57.793	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.931	0.975	60.655	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.003	0.027	54.914	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.003	0.004	57.794	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.015	-0.056	54.157	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.020	0.018	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.025	0.007	53.802	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.021	-0.021	58.295	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.876	-0.949	62.073	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.011	-0.016	63.446	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	0.007	54.041	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.041	0.007	59.617	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.092	-0.035	60.818	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.000	-0.007	59.682	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.049	-0.007	55.782	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.015	0.010	56.896	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.048	0.013	52.621	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.011	0.021	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.069	-0.032	54.715	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.049	0.003	51.496	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.005	0.003	48.969	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.006	0.009	51.049	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.009	0.000	53.556	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.001	-0.017	56.808	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.054	-0.020	60.605	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.025	0.032	63.510	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.024	-0.018	62.550	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.054	0.030	64.958	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.007	68.087	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.030	0.015	69.619	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.038	0.017	64.646	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.000	-0.020	65.825	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.050	-0.030	67.632	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.013	-0.005	67.357	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.005	0.026	67.677	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.013	0.026	62.093	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.008	0.011	58.586	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.036	-0.049	61.407	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.027	0.018	58.479	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.046	-0.023	62.120	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.053	0.031	58.716	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.803	-0.892	63.001	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.060	0.030	62.179	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.156	-0.087	63.208	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.008	-0.001	64.216	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.920	-0.958	59.822	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.056	-0.015	59.115	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.050	-0.036	53.021	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.007	0.022	56.852	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.906	-0.972	52.285	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.013	0.012	53.432	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.905	-0.954	48.408	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.011	0.010	49.797	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.021	0.004	49.180	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.003	-0.021	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.032	-0.025	47.624	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.061	0.027	44.703	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.001	0.010	47.450	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.022	0.007	44.002	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.005	-0.003	38.195	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.002	-0.004	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.011	0.026	40.072	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.056	0.014	38.197	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.020	-0.001	35.919	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.030	-0.014	37.866	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.005	0.022	39.250	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.020	0.001	41.548	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.858	-0.901	43.148	-0.066	-0.066	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.954	-0.984	45.357	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.034	-0.004	48.942	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.067	-0.026	49.339	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.000	0.002	48.151	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.008	0.012	50.473	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.041	0.002	52.350	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.910	-0.956	51.262	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.844	-0.922	48.127	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.038	-0.024	48.521	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.030	-0.016	50.261	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.911	0.967	46.615	0.051	0.051	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.021	0.001	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.086	-0.053	43.817	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.036	0.005	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.034	0.010	45.503	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.043	0.022	48.645	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.079	-0.021	51.098	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.041	0.036	52.676	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.003	-0.011	53.323	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.022	-0.007	56.394	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.025	0.003	55.079	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.003	-0.020	60.808	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.008	0.025	64.583	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.890	0.956	66.542	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.795	-0.883	69.443	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.056	-0.027	71.047	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.040	-0.016	66.970	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.025	0.004	71.057	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.028	0.013	70.319	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.052	-0.027	71.290	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.036	-0.027	72.707	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	1	0.828	0.919	71.099	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.043	0.027	65.108	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.002	0.005	62.707	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.016	-0.010	59.332	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.005	0.004	58.122	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.017	-0.001	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.064	0.029	51.894	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.015	-0.002	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.859	0.927	43.524	0.056	0.056	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.002	-0.007	42.962	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.049	0.026	38.431	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.002	0.004	42.671	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.949	-0.995	41.952	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.858	-0.905	41.392	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.004	0.000	37.661	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.096	-0.053	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.032	0.041	32.560	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.062	-0.040	31.385	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.014	0.000	27.509	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.011	0.008	23.995	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.008	0.007	26.548	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.020	-0.008	24.834	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.008	0.003	24.777	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.001	0.015	27.151	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.017	-0.004	29.375	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.005	-0.003	29.105	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.021	0.004	32.621	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.002	0.024	35.466	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.011	-0.006	37.115	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.006	0.012	40.471	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.853	0.926	37.479	0.066	0.066	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.039	0.028	43.923	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:1:VAL)