FMO DATABASE

FMODB ID: 3JZ8L

Calculation Name: 1PE9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PE9

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1A2

Base Structure: X-ray

Registration Date: 2023-09-23

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	360
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5700381.16101
FMO2-HF: Nuclear repulsion	5564993.538762
FMO2-HF: Total energy	-135387.622248
FMO2-MP2: Total energy	-135786.913672

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:ALA)

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

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.
-12.952	-13.607	18.945	-9.443	-8.846	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.014

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	LEU	0	-0.039	-0.018	3.784	-1.772	0.630	-0.010	-1.339	-1.053	0.006
4	A	4	VAL	0	-0.020	-0.021	5.766	0.636	0.636	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.014	-0.007	8.165	0.244	0.244	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.889	-0.950	10.744	-0.743	-0.743	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.952	0.962	13.248	0.470	0.470	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.031	-0.025	9.923	0.047	0.047	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.009	9.910	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.928	-0.936	13.438	-0.431	-0.431	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.009	0.005	16.629	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.014	-0.007	19.076	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.006	0.010	22.006	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.008	0.011	24.960	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.015	0.009	28.177	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.050	0.004	28.038	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.005	-0.022	29.259	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.026	0.007	24.249	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.028	-0.034	25.286	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.005	0.007	27.010	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.056	-0.026	29.172	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.041	0.018	26.569	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.029	-0.017	22.886	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.022	-0.004	19.819	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	-0.036	17.206	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.011	15.505	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.001	-0.017	11.666	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.012	-0.009	10.893	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.060	-0.030	11.745	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.013	0.005	7.611	0.132	0.132	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.012	0.008	7.512	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.053	0.005	3.461	-0.555	-0.342	0.004	-0.057	-0.159	0.000
33	A	33	ASP	-1	-0.929	-0.961	2.301	-3.728	-3.065	2.505	-1.494	-1.675	-0.017
34	A	34	ASN	0	-0.033	0.003	4.630	0.268	0.425	-0.001	-0.006	-0.150	0.000
35	A	35	ILE	0	0.009	0.014	2.777	-0.304	1.479	0.235	-0.781	-1.237	0.001
36	A	36	TYR	0	0.003	-0.014	1.767	-6.600	-13.314	15.812	-5.629	-3.469	-0.044
37	A	37	ILE	0	-0.033	-0.018	2.732	-0.599	0.069	0.401	-0.118	-0.951	0.001
38	A	38	VAL	0	-0.024	0.000	4.795	0.344	0.425	-0.001	-0.004	-0.076	0.000
39	A	39	THR	0	-0.065	-0.051	8.228	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.036	0.016	11.228	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.074	0.031	12.796	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.008	0.003	14.040	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.833	-0.919	8.683	0.558	0.558	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.004	0.004	9.905	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.010	11.866	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.022	-0.002	10.326	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.048	0.041	8.221	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.028	-0.020	9.538	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.091	-0.049	12.259	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.035	0.027	10.016	0.034	0.034	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.022	0.007	12.167	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.027	-0.022	14.800	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.930	-0.946	12.103	-0.302	-0.302	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.042	-0.021	11.812	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.834	0.924	8.357	0.532	0.532	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.005	-0.002	6.870	0.318	0.318	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.001	-0.005	6.188	-0.671	-0.671	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.019	0.005	3.896	0.758	0.850	0.000	-0.015	-0.076	0.000
59	A	59	ILE	0	0.005	0.011	7.585	0.180	0.180	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.993	0.986	9.420	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.026	0.020	11.266	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.011	-0.019	14.879	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.028	0.002	12.409	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.794	-0.899	16.395	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.027	0.008	18.771	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.018	-0.004	20.243	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.032	-0.034	19.898	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.028	-0.004	20.877	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.065	-0.027	23.679	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.007	-0.011	26.296	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.030	-0.037	24.426	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.014	-0.015	30.021	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.865	-0.926	33.011	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.048	0.022	32.835	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.024	-0.018	32.378	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.756	-0.851	29.005	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.032	0.006	28.340	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.928	0.992	27.625	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.082	-0.041	27.559	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.727	0.840	23.897	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	-0.030	22.702	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.035	-0.028	23.265	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.001	0.007	16.915	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.046	0.018	19.973	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.046	-0.021	15.456	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.034	0.026	14.888	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.012	16.813	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.067	-0.025	15.121	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.047	0.014	12.090	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.026	0.023	11.284	0.142	0.142	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.015	0.010	10.707	-0.181	-0.181	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	-0.013	9.663	0.089	0.089	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.026	0.004	10.587	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.042	-0.012	7.558	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.005	-0.005	12.042	0.075	0.075	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.020	-0.024	15.313	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.968	-0.980	16.242	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.003	0.046	13.919	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.906	0.946	15.492	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.036	0.035	14.006	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.010	-0.013	18.935	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.029	-0.031	21.801	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.066	0.021	22.611	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.003	0.004	23.143	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.074	-0.022	17.553	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.022	-0.003	20.787	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.006	0.001	20.187	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.777	-0.900	22.394	-0.116	-0.116	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.050	0.008	23.930	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.089	-0.034	25.865	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.910	-0.920	21.491	-0.185	-0.185	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.018	-0.013	23.675	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.053	-0.048	20.035	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.109	-0.075	20.739	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.066	0.034	17.615	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.008	0.011	16.846	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.021	-0.003	15.472	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.023	0.001	15.390	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.833	0.872	15.195	0.590	0.590	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.031	0.013	14.823	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.004	0.010	14.650	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.033	0.004	17.331	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.004	-0.010	19.737	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.024	-0.024	21.892	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.053	-0.048	24.874	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.033	-0.003	25.936	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.002	0.001	27.786	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.788	-0.894	30.955	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.045	-0.025	31.649	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.973	-0.999	34.370	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.004	0.022	37.069	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.028	0.024	36.978	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.071	-0.062	40.852	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.915	-0.944	42.716	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.864	0.904	46.125	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.064	-0.043	49.853	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.962	-0.975	44.160	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.040	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.078	-0.058	41.473	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.061	-0.025	39.258	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.026	-0.007	34.337	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.961	-0.990	32.288	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	143	TRP	0	-0.047	-0.018	28.288	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.775	-0.871	27.037	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.054	-0.026	24.559	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.021	-0.015	20.285	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.068	0.046	24.330	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.029	0.006	24.234	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.031	-0.015	26.257	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.092	-0.064	27.614	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.015	0.009	28.891	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.041	0.043	24.472	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.007	0.014	24.955	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.757	0.865	23.208	0.240	0.240	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.058	0.040	21.177	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.062	-0.041	18.308	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.004	0.009	19.849	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.716	-0.849	19.546	-0.339	-0.339	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.003	-0.004	19.509	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.006	0.009	19.137	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.002	0.002	21.346	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.013	0.006	23.012	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.003	-0.025	25.578	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.704	-0.791	27.608	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.042	-0.015	28.067	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.090	-0.046	27.555	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.034	0.011	30.557	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.007	-0.030	32.713	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.779	-0.911	35.020	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.946	-0.941	37.879	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.073	-0.027	34.977	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.018	0.025	36.046	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.006	0.010	40.033	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.022	-0.022	42.558	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.888	0.957	42.631	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.868	-0.941	46.394	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.055	-0.026	49.795	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.837	-0.900	47.109	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.001	-0.009	42.137	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.006	-0.005	39.281	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.008	-0.010	37.714	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.036	-0.024	34.660	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.812	0.922	31.235	0.059	0.059	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.744	-0.850	31.982	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.069	-0.049	32.058	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.096	-0.044	28.912	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.004	-0.028	25.371	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.860	-0.922	28.241	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.010	-0.002	28.190	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.927	0.940	30.185	0.114	0.114	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.939	0.967	31.423	0.080	0.080	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.018	0.007	32.463	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.014	0.014	28.589	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.811	-0.915	28.880	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.081	-0.039	27.771	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.085	0.051	25.461	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.006	0.001	25.093	0.025	0.025	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.004	0.006	24.642	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.033	0.002	23.576	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.029	0.012	23.627	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.013	0.007	23.865	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.035	-0.019	25.350	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.003	0.011	26.600	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.826	-0.933	29.140	-0.090	-0.090	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.074	-0.027	30.735	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.844	0.901	31.840	0.087	0.087	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.755	-0.905	33.983	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.895	0.949	36.187	0.057	0.057	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.019	0.001	31.642	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.008	0.015	29.398	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.066	-0.021	32.812	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.048	0.024	32.248	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.074	0.033	34.435	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.025	-0.007	35.444	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.014	0.005	37.379	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.786	-0.871	40.820	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.031	0.006	43.888	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.015	-0.012	37.107	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.070	0.022	40.086	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.090	-0.050	41.412	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.052	0.028	34.390	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.771	-0.886	36.142	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.914	0.955	37.913	0.069	0.069	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.021	-0.005	39.234	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.901	0.969	34.011	0.123	0.123	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.005	0.010	32.143	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.814	0.902	32.610	0.150	0.150	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.030	0.009	29.382	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.022	-0.017	29.718	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.023	-0.013	29.280	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.018	0.013	26.838	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.033	0.019	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.030	-0.001	27.450	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.023	0.016	29.492	0.012	0.012	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.035	-0.013	30.591	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.034	-0.054	32.650	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.825	0.904	33.958	0.065	0.065	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.036	0.026	33.241	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.004	0.014	36.249	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.882	-0.949	38.127	-0.066	-0.066	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.841	0.916	36.325	0.075	0.075	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.128	0.091	34.715	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.024	-0.002	33.709	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.882	0.964	35.725	0.081	0.081	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.011	0.004	37.163	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.801	0.902	38.317	0.084	0.084	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.085	-0.073	38.528	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.026	0.016	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.123	-0.060	36.347	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.014	-0.001	34.187	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.007	0.058	34.356	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.000	-0.007	33.917	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.039	0.007	32.414	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.023	0.007	33.877	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.015	0.002	32.007	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.004	0.001	33.625	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.018	-0.008	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.956	0.980	36.694	0.085	0.085	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.058	0.012	37.753	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.771	-0.876	40.376	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.036	-0.014	43.736	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.820	0.882	46.331	0.043	0.043	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.739	-0.821	40.617	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.059	-0.037	42.643	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.001	0.011	38.585	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.000	-0.010	34.797	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.878	0.960	40.084	0.044	0.044	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.046	-0.011	40.331	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.057	-0.031	42.387	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.002	-0.035	40.687	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.014	0.048	39.021	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.004	0.002	37.022	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.013	-0.008	39.974	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.001	0.011	41.046	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	-0.001	42.264	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.019	-0.028	43.657	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.032	-0.019	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.040	41.158	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.070	-0.030	40.507	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.012	0.006	38.844	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.025	0.001	39.280	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.046	-0.043	38.783	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.751	-0.876	38.897	-0.113	-0.113	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.062	0.041	38.542	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.022	-0.027	36.869	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.021	0.004	38.176	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.009	0.016	38.962	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.015	-0.009	40.678	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.028	-0.009	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.051	0.025	44.081	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.087	-0.072	46.201	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.006	0.018	46.491	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.020	-0.018	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.096	0.036	51.500	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.001	0.004	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.902	0.945	51.970	0.047	0.047	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.105	0.051	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.091	-0.044	48.162	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.862	0.957	46.330	0.057	0.057	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.025	0.023	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.025	0.009	43.060	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.951	0.983	44.429	0.063	0.063	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.888	0.950	45.343	0.056	0.056	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.082	-0.034	43.464	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.018	-0.001	46.651	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.014	0.024	45.858	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.040	-0.044	46.887	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.002	0.018	44.414	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.046	0.004	42.276	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.005	0.019	44.100	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.806	-0.859	43.256	-0.097	-0.097	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.022	-0.008	43.295	0.009	0.009	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.048	0.010	43.180	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.021	-0.016	42.036	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.007	-0.007	42.416	0.005	0.005	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.008	-0.012	43.629	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.075	-0.059	44.815	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.030	0.017	45.020	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.019	0.005	46.235	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.026	0.014	47.479	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.052	-0.022	46.127	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.819	-0.861	48.593	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.013	-0.031	45.628	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.067	-0.065	49.837	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.025	0.016	51.885	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.000	0.010	52.063	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.024	-0.020	47.538	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.026	-0.012	49.831	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.042	0.001	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.028	0.008	39.114	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.031	-0.023	45.369	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.006	0.000	41.564	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.930	0.964	41.708	0.100	0.100	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.010	0.022	36.013	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.067	-0.037	34.695	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	TYR	0	0.018	-0.001	32.597	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.015	-0.002	34.306	0.009	0.009	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.077	-0.082	33.521	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.925	-0.964	34.464	-0.135	-0.135	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.056	0.001	35.482	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	342	GLN	0	0.036	0.016	33.245	0.011	0.011	0.000	0.000	0.000	0.000
342	A	343	PRO	0	-0.003	-0.015	38.271	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.009	0.020	36.464	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.016	0.015	40.152	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.020	-0.008	39.998	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.906	-0.956	38.993	-0.090	-0.090	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.016	0.014	34.704	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.020	-0.009	35.056	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.076	-0.035	34.084	0.001	0.001	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.023	0.019	32.264	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.017	-0.013	30.694	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.073	-0.054	29.905	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	354	ASP	-1	-0.909	-0.950	29.784	-0.124	-0.124	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.039	-0.027	25.092	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.002	0.012	25.247	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	357	GLY	0	-0.046	-0.030	23.870	0.013	0.013	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.035	-0.016	18.986	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.035	-0.033	18.863	0.029	0.029	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.860	0.949	19.886	0.185	0.185	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.007	0.030	15.720	-0.003	-0.003	0.000	0.000	0.000	0.000

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