FMO DATABASE

FMODB ID: VQGL1

Calculation Name: 2UVK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UVK

Chain ID: A

ChEMBL ID:

UniProt ID: P39371

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5309897.121855
FMO2-HF: Nuclear repulsion	5179821.595044
FMO2-HF: Total energy	-130075.526811
FMO2-MP2: Total energy	-130463.142562

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:SER)

Summations of interaction energy for fragment #1(A: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.
-41.175	-48.413	38.162	-15.821	-15.103	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.024

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	-0.035	-0.016	2.835	-2.583	-0.410	0.084	-0.984	-1.273	0.004
4	A	4	PRO	0	0.007	0.011	1.664	-16.060	-22.460	15.217	-5.993	-2.824	-0.053
5	A	5	GLU	-1	-0.786	-0.854	2.636	-6.902	-3.797	1.192	-1.849	-2.448	-0.019
6	A	6	THR	0	-0.057	-0.038	4.383	0.156	0.222	-0.001	-0.009	-0.056	0.000
7	A	7	PRO	0	-0.038	-0.026	7.048	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.004	0.017	10.301	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.003	9.875	0.142	0.142	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.026	0.012	9.383	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.885	0.945	11.079	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.004	-0.023	13.732	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.056	0.041	14.688	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.036	-0.012	15.663	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.047	-0.008	13.901	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.034	-0.006	14.913	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.017	-0.011	13.028	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.928	-0.959	15.905	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.011	-0.011	18.030	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.804	-0.881	15.642	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.057	-0.014	13.982	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.002	0.012	9.769	0.107	0.107	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.007	-0.014	12.707	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.013	-0.008	8.983	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.041	0.005	13.129	-0.108	-0.108	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.028	0.000	15.297	0.079	0.079	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.073	0.046	15.960	0.043	0.043	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.070	-0.055	14.088	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.033	-0.004	13.896	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.008	0.008	15.826	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.026	-0.026	19.395	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.005	0.021	16.343	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.038	0.009	15.882	0.062	0.062	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.002	-0.006	11.938	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.966	0.990	13.224	0.462	0.462	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	0.011	7.227	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.834	-0.920	11.504	-0.531	-0.531	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.099	-0.090	9.862	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.011	-0.016	11.721	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.004	0.030	12.900	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.932	0.949	12.669	0.749	0.749	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.865	-0.920	11.612	-1.840	-1.840	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.893	0.954	7.850	1.842	1.842	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.865	0.921	9.136	1.028	1.028	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.004	-0.001	5.496	0.563	0.563	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.040	-0.018	10.674	0.046	0.046	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.010	-0.001	14.470	0.068	0.068	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.051	-0.024	16.518	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.008	0.001	19.026	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.004	-0.004	21.216	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.013	-0.005	21.549	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.003	-0.005	23.303	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.024	-0.006	26.123	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.027	0.016	26.076	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.008	-0.022	22.136	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.753	0.869	21.637	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.843	-0.918	20.035	0.286	0.286	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.057	-0.046	19.733	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.043	0.031	20.664	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.040	-0.037	20.230	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.016	-0.027	18.472	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.017	0.012	21.055	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.003	0.011	20.132	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.007	-0.006	22.328	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.881	-0.936	25.923	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.024	-0.013	25.008	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.082	-0.058	24.809	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.027	0.034	18.975	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.012	-0.009	22.748	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.017	0.005	21.052	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.024	-0.020	23.609	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.051	0.026	24.818	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.013	0.002	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.050	-0.026	24.335	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.044	0.008	24.813	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.830	0.919	27.044	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.061	0.035	30.179	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.001	-0.024	33.492	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.923	-0.946	35.888	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.006	0.015	33.094	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.020	0.013	32.971	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.056	-0.039	28.604	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.015	30.137	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.044	-0.015	29.170	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.045	-0.004	28.167	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.003	-0.023	30.012	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.792	-0.876	28.888	0.063	0.063	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.052	0.016	27.845	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.041	-0.013	25.755	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.961	0.985	26.163	0.038	0.038	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.005	-0.017	20.370	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.046	0.019	24.385	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.036	0.002	21.168	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.831	0.926	22.952	0.088	0.088	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.007	0.006	25.800	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.026	0.049	21.999	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.005	-0.009	24.317	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.012	-0.005	20.442	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.036	-0.011	26.849	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.985	1.000	29.216	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.028	-0.018	30.432	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.030	-0.017	33.004	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.029	-0.027	33.516	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.008	-0.011	34.646	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.029	0.037	32.566	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.020	-0.002	34.669	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.028	0.002	33.724	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.024	0.017	32.304	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.052	-0.019	27.553	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.071	0.025	25.563	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.023	0.034	23.954	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.036	-0.006	24.565	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.020	0.021	22.696	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.044	-0.035	22.901	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.039	0.031	22.711	0.026	0.026	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.019	0.009	23.765	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.010	-0.002	26.136	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.004	-0.003	29.271	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.038	0.020	29.581	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.889	0.962	30.490	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.001	0.003	27.210	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.004	-0.008	27.862	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.015	-0.013	27.385	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.022	-0.026	28.078	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.060	0.039	27.874	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.029	-0.028	27.951	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.017	-0.008	28.477	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.056	0.038	30.988	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.013	-0.005	33.582	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.028	0.005	34.550	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.003	0.011	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.014	-0.008	28.223	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.062	-0.001	33.507	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.075	0.046	35.144	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.059	-0.046	32.415	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.020	-0.029	29.726	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.960	-0.976	35.196	0.071	0.071	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.900	-0.944	38.564	0.083	0.083	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.078	-0.052	34.317	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.069	-0.037	37.464	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.956	-0.964	38.854	0.048	0.048	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.040	-0.014	40.867	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.022	40.321	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.908	0.937	39.834	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.880	-0.943	41.434	0.067	0.067	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.058	0.011	41.283	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.004	0.013	42.324	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.007	0.002	43.961	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.008	0.002	37.605	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.932	-0.960	39.913	0.110	0.110	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.925	0.966	41.271	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.007	0.009	38.441	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.066	0.046	35.961	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.014	-0.001	38.461	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.011	-0.019	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.040	-0.002	32.298	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.032	0.024	32.286	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.897	-0.933	37.355	0.129	0.129	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.926	0.974	39.193	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.950	0.966	39.097	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.020	-0.027	35.633	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.893	-0.961	36.976	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.863	-0.925	39.381	0.115	0.115	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.097	-0.108	34.887	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.053	-0.022	35.922	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.001	0.002	29.903	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.010	0.004	31.930	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.974	0.984	32.418	-0.111	-0.111	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.020	-0.006	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.031	0.007	30.957	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.009	-0.007	32.376	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.002	0.000	32.117	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.043	0.018	29.711	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.807	-0.915	31.650	0.036	0.036	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.019	0.000	29.663	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.055	-0.018	32.174	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.018	0.009	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.036	-0.025	33.684	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.024	0.006	35.156	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.025	0.005	29.734	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.039	-0.016	36.221	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.056	36.755	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.011	-0.015	35.138	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.037	0.016	37.253	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.902	-0.932	36.508	0.106	0.106	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.025	0.019	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.012	-0.005	36.354	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.042	-0.022	35.452	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.021	0.019	31.946	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.044	0.026	32.231	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.056	-0.033	27.491	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.036	0.037	26.720	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.021	0.000	22.478	0.015	0.015	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.009	0.010	22.277	0.040	0.040	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.022	0.008	19.253	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.016	-0.014	20.429	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.004	0.011	19.623	0.036	0.036	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.035	-0.029	21.883	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.924	0.968	23.162	-0.181	-0.181	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.011	0.018	25.535	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.827	-0.924	28.717	0.102	0.102	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.899	0.967	29.198	-0.162	-0.162	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.006	0.002	25.665	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.045	-0.008	24.689	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	24.718	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.004	-0.012	21.653	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.003	0.002	23.507	0.057	0.057	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.029	0.017	24.724	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.912	-0.987	25.624	0.285	0.285	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.016	-0.025	27.972	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.809	0.911	31.221	-0.190	-0.190	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.018	0.014	30.024	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.021	-0.012	29.243	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.045	-0.012	30.284	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.851	0.953	23.869	-0.363	-0.363	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.000	-0.006	28.230	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.769	-0.866	27.389	0.292	0.292	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.058	-0.033	28.381	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.043	0.020	26.374	0.026	0.026	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.039	-0.011	28.562	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.812	-0.918	28.883	0.207	0.207	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.031	-0.012	29.650	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.787	-0.872	31.371	0.133	0.133	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.012	-0.022	30.753	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.018	-0.029	34.484	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.019	-0.025	36.927	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.091	-0.063	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.025	0.014	39.065	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.003	0.008	34.039	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.813	0.941	36.764	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.056	0.025	32.419	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.010	-0.007	34.024	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.943	0.984	33.072	-0.202	-0.202	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.005	-0.003	28.934	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.011	0.003	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.022	-0.012	29.394	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.000	-0.005	23.416	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.021	0.006	23.032	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.064	-0.036	25.115	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.013	-0.013	28.320	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.819	-0.931	27.796	0.274	0.274	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.012	0.025	25.894	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.090	-0.047	20.499	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.021	0.003	22.118	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.009	-0.009	18.913	0.038	0.038	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.034	0.019	16.944	0.092	0.092	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.057	-0.023	11.826	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.013	0.008	15.771	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.029	0.002	16.837	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.036	-0.003	17.825	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.043	-0.027	16.890	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.043	-0.048	18.904	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.893	-0.962	21.911	0.182	0.182	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.007	0.012	21.293	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.003	0.005	20.921	0.030	0.030	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.003	-0.016	15.391	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.010	-0.015	18.419	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.011	-0.002	13.939	0.011	0.011	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.025	0.036	14.904	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.041	0.004	15.779	-0.106	-0.106	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.044	-0.027	18.142	0.021	0.021	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.044	0.007	20.470	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.007	-0.004	24.149	0.013	0.013	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.981	1.005	27.041	-0.327	-0.327	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.055	0.019	28.515	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.027	-0.018	29.865	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.916	0.957	32.150	-0.240	-0.240	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.919	-0.952	33.874	0.183	0.183	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.012	-0.015	34.978	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.020	-0.005	35.998	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.061	-0.040	37.312	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.013	0.006	39.883	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.028	-0.010	41.502	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.844	0.924	38.083	-0.159	-0.159	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.024	0.005	38.499	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.029	0.042	33.739	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.009	-0.010	33.964	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.000	0.003	29.609	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.844	-0.904	32.119	0.157	0.157	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.009	0.006	33.604	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.069	-0.015	29.536	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.974	0.993	25.452	-0.322	-0.322	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.942	0.970	21.279	-0.431	-0.431	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.083	-0.027	21.605	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.051	-0.058	16.312	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.039	0.017	17.890	0.029	0.029	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.027	0.005	14.027	0.083	0.083	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.876	-0.923	15.382	0.665	0.665	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.013	-0.019	12.789	0.075	0.075	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.026	-0.011	17.210	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.008	-0.008	18.639	0.038	0.038	0.000	0.000	0.000	0.000
292	A	292	TRP	0	-0.010	0.000	21.978	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.036	0.022	25.384	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.022	-0.023	28.049	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.022	-0.014	30.741	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.805	0.902	28.651	-0.291	-0.291	0.000	0.000	0.000	0.000
297	A	297	TRP	0	0.001	-0.008	22.155	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.784	-0.860	24.784	0.301	0.301	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.856	0.915	19.626	-0.549	-0.549	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.038	-0.029	19.387	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.012	-0.010	16.208	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.883	-0.930	14.853	0.625	0.625	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.033	-0.010	9.824	0.161	0.161	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.010	-0.013	9.163	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.006	0.003	7.911	-0.573	-0.573	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.013	0.004	11.850	0.119	0.119	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.788	0.881	6.053	-3.726	-3.726	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.007	0.013	13.203	-0.084	-0.084	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.000	-0.002	14.401	0.048	0.048	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.095	0.036	11.558	0.013	0.013	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.043	0.005	10.946	-0.186	-0.186	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.025	0.012	10.954	0.290	0.290	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.014	-0.009	11.129	-0.149	-0.149	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.003	0.021	13.257	0.092	0.092	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.057	0.003	8.363	-0.096	-0.096	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.026	0.010	13.067	0.068	0.068	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.040	0.023	15.909	0.063	0.063	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.010	0.031	12.557	0.054	0.054	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.017	0.001	12.460	-0.078	-0.078	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.014	-0.003	6.573	0.181	0.181	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.008	-0.004	8.324	-0.253	-0.253	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.022	0.001	6.159	1.165	1.165	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.040	0.039	6.228	-0.790	-0.790	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.006	-0.008	8.051	0.194	0.194	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.869	-0.925	11.383	0.458	0.458	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.012	0.005	11.209	0.021	0.021	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.028	0.001	14.331	-0.115	-0.115	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.014	-0.024	17.092	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.027	0.025	17.826	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.880	0.954	13.508	-0.626	-0.626	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.039	0.022	12.458	0.113	0.113	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.022	-0.008	7.257	-0.170	-0.170	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.030	-0.060	4.688	-0.059	-0.029	-0.001	-0.007	-0.022	0.000
334	A	334	ASP	-1	-0.794	-0.860	2.208	2.862	4.056	3.053	-1.861	-2.386	0.012
335	A	335	SER	0	-0.018	-0.040	1.838	-11.330	-21.354	17.867	-3.617	-4.226	0.029
336	A	336	VAL	0	-0.011	-0.002	2.746	-1.178	0.461	0.625	-0.939	-1.325	-0.008
337	A	337	LEU	0	-0.016	-0.001	5.438	-0.844	-0.844	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.004	0.007	8.246	0.055	0.055	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.004	-0.003	11.583	-0.107	-0.107	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.005	-0.006	14.547	0.045	0.045	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.934	0.959	14.745	-0.578	-0.578	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.845	-0.920	19.131	0.206	0.206	0.000	0.000	0.000	0.000
343	A	343	ASN	0	0.027	0.043	22.497	-0.026	-0.026	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.831	0.909	20.227	-0.275	-0.275	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.040	0.012	14.773	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.053	-0.029	12.491	-0.053	-0.053	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.000	0.004	8.471	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.051	-0.025	6.439	-0.379	-0.379	0.000	0.000	0.000	0.000
349	A	349	ASN	0	0.090	0.038	3.505	-1.673	-0.694	0.126	-0.562	-0.543	0.002

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