FMO DATABASE

FMODB ID: 98ML2

Calculation Name: 2HPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYF8

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5023691.27193
FMO2-HF: Nuclear repulsion	4897245.201374
FMO2-HF: Total energy	-126446.070556
FMO2-MP2: Total energy	-126816.191989

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:19:VAL)

Summations of interaction energy for fragment #1(A:19: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.
8.169	-2.178	0.386	11.867	-1.907	-0.006

Interaction energy analysis for fragmet #1(A:19:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.009

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	21	GLY	0	0.021	-0.001	2.506	7.818	-2.724	0.384	11.903	-1.745	-0.006
4	A	22	ALA	0	0.016	0.019	4.540	-0.991	-0.796	0.002	-0.036	-0.162	0.000
5	A	23	LYS	1	0.911	0.980	7.172	-0.295	-0.295	0.000	0.000	0.000	0.000
6	A	24	TYR	0	-0.016	-0.014	9.571	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	25	THR	0	-0.022	-0.015	9.560	0.132	0.132	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.038	-0.002	12.007	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.840	0.918	10.369	-0.593	-0.593	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.024	0.005	16.797	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	29	GLY	0	0.043	0.021	20.228	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	30	HIS	0	-0.074	-0.066	22.727	0.002	0.002	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.014	0.015	23.621	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.015	-0.011	26.296	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.027	0.019	27.442	0.002	0.002	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.027	-0.010	25.160	0.005	0.005	0.000	0.000	0.000	0.000
17	A	35	GLY	0	-0.002	0.006	26.093	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.882	-0.936	27.660	0.046	0.046	0.000	0.000	0.000	0.000
19	A	37	PRO	0	0.037	0.003	28.773	0.010	0.010	0.000	0.000	0.000	0.000
20	A	38	TYR	0	0.039	-0.005	28.588	0.007	0.007	0.000	0.000	0.000	0.000
21	A	39	HIS	0	0.063	0.053	21.384	0.001	0.001	0.000	0.000	0.000	0.000
22	A	40	GLN	0	-0.054	-0.042	24.326	0.017	0.017	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.010	0.012	25.115	0.010	0.010	0.000	0.000	0.000	0.000
24	A	42	PHE	0	0.028	-0.007	22.669	0.015	0.015	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.019	-0.005	19.342	0.030	0.030	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.780	0.879	20.668	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	45	TRP	0	0.009	-0.002	21.183	0.018	0.018	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.008	0.004	17.424	0.021	0.021	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.977	0.992	17.641	-0.108	-0.108	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.009	0.007	18.467	0.018	0.018	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.030	0.004	17.172	0.006	0.006	0.000	0.000	0.000	0.000
32	A	50	GLU	-1	-0.845	-0.897	13.428	0.597	0.597	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.929	-0.974	15.221	0.244	0.244	0.000	0.000	0.000	0.000
34	A	52	LYS	1	0.808	0.907	17.491	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	53	THR	0	-0.024	-0.011	15.425	0.023	0.023	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.052	-0.027	14.201	0.034	0.034	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.003	0.001	11.003	0.052	0.052	0.000	0.000	0.000	0.000
38	A	56	ASP	-1	-0.817	-0.905	10.127	1.362	1.362	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.032	-0.016	11.618	0.120	0.120	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.881	0.937	8.944	-0.823	-0.823	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.047	-0.032	12.274	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.825	-0.886	11.799	0.466	0.466	0.000	0.000	0.000	0.000
43	A	61	VAL	0	0.016	0.001	15.336	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	62	PHE	0	-0.014	-0.019	15.451	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	63	PRO	0	-0.018	-0.022	20.753	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	64	SER	0	0.020	0.014	24.276	0.006	0.006	0.000	0.000	0.000	0.000
47	A	65	SER	0	0.013	0.020	26.541	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	66	GLN	0	0.000	-0.015	28.089	0.003	0.003	0.000	0.000	0.000	0.000
49	A	67	LEU	0	-0.043	-0.022	28.420	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	68	GLY	0	0.023	0.016	31.805	0.006	0.006	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.047	-0.027	28.334	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.939	-0.968	30.952	0.061	0.061	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.868	-0.926	25.873	0.112	0.112	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.914	-0.957	28.432	0.103	0.103	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.002	-0.017	26.561	0.007	0.007	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.039	-0.026	26.756	0.015	0.015	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.843	-0.919	28.363	0.132	0.132	0.000	0.000	0.000	0.000
58	A	76	GLN	0	-0.010	-0.005	21.874	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	77	ILE	0	-0.044	-0.013	23.843	0.020	0.020	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.902	0.967	25.352	-0.145	-0.145	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.063	-0.025	24.232	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.006	0.011	22.546	0.010	0.010	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.018	-0.008	19.074	0.039	0.039	0.000	0.000	0.000	0.000
64	A	82	PRO	0	-0.023	-0.004	14.794	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	83	VAL	0	-0.037	-0.020	17.130	0.030	0.030	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.037	-0.007	19.860	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	85	TRP	0	-0.021	-0.004	22.544	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	86	ASN	0	-0.032	-0.011	25.448	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	87	THR	0	0.023	-0.001	27.957	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.805	-0.901	31.089	0.086	0.086	0.000	0.000	0.000	0.000
71	A	89	SER	0	0.042	0.011	34.670	0.000	0.000	0.000	0.000	0.000	0.000
72	A	90	ALA	0	-0.022	-0.003	37.450	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.967	0.989	31.749	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.013	-0.003	31.773	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	93	GLY	0	0.019	0.009	35.766	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	MET	0	-0.114	-0.053	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	95	TYR	0	-0.028	0.000	34.049	0.000	0.000	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.009	-0.005	37.440	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	LYS	1	0.858	0.913	39.695	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.833	-0.933	42.762	0.069	0.069	0.000	0.000	0.000	0.000
81	A	99	ILE	0	0.018	0.018	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.061	0.020	40.609	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	VAL	0	-0.089	-0.039	41.719	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	MET	0	-0.053	-0.011	39.156	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	103	ASN	0	-0.025	-0.016	39.114	0.005	0.005	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.026	0.008	42.076	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.025	-0.002	45.844	0.001	0.001	0.000	0.000	0.000	0.000
88	A	106	TYR	0	-0.018	-0.029	48.012	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.060	0.057	42.906	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	ILE	0	0.016	-0.006	42.420	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.751	-0.863	46.093	0.046	0.046	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.047	-0.026	49.767	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	111	MET	0	-0.081	-0.027	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	GLY	0	-0.025	-0.011	48.765	0.001	0.001	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.042	-0.005	46.138	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.775	0.855	48.105	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	115	THR	0	-0.026	-0.028	47.495	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	PRO	0	0.048	0.015	42.235	0.003	0.003	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.800	-0.891	42.444	0.060	0.060	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.816	-0.885	43.311	0.054	0.054	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.005	0.000	42.431	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ILE	0	0.019	-0.002	37.268	0.004	0.004	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.838	-0.895	40.063	0.084	0.084	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.027	0.009	42.538	0.002	0.002	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.022	-0.002	37.469	0.002	0.002	0.000	0.000	0.000	0.000
106	A	124	LYS	1	0.885	0.932	37.618	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.879	0.939	39.470	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	126	ILE	0	0.029	0.005	39.973	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	LYS	1	0.833	0.940	31.382	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.022	-0.011	38.411	0.000	0.000	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.010	-0.005	40.201	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.002	-0.013	41.522	0.005	0.005	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.032	-0.046	42.331	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	MET	0	-0.006	0.018	37.849	0.003	0.003	0.000	0.000	0.000	0.000
115	A	133	GLN	0	-0.021	-0.022	37.473	0.010	0.010	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.794	0.897	37.905	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	135	TRP	0	-0.003	-0.022	38.849	0.003	0.003	0.000	0.000	0.000	0.000
118	A	136	LEU	0	0.018	0.001	33.640	0.003	0.003	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.965	1.001	33.948	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.850	-0.930	35.216	0.093	0.093	0.000	0.000	0.000	0.000
121	A	139	LEU	0	-0.002	-0.003	33.087	0.000	0.000	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.847	-0.906	28.637	0.197	0.197	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.053	-0.042	31.286	0.004	0.004	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.892	0.945	33.629	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.022	-0.021	32.758	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.053	0.045	28.810	0.003	0.003	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.034	-0.016	27.516	0.016	0.016	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.867	0.943	25.972	-0.211	-0.211	0.000	0.000	0.000	0.000
129	A	147	VAL	0	-0.017	-0.019	27.535	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.025	-0.011	22.997	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.010	-0.048	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	150	PHE	0	0.017	0.005	30.280	0.000	0.000	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.052	-0.018	32.556	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	152	TRP	0	0.018	0.028	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.003	-0.004	32.998	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.012	-0.020	33.708	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.033	0.020	36.632	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.028	-0.037	40.295	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.820	0.906	39.391	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.020	0.011	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	159	PHE	0	0.011	-0.011	47.276	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.025	0.012	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.024	0.000	49.448	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	ASN	0	0.021	-0.002	52.589	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.885	0.933	55.513	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	164	PRO	0	-0.029	0.002	56.518	0.001	0.001	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.033	-0.007	54.476	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	ARG	1	0.863	0.898	56.741	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.874	0.935	59.240	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	168	PRO	0	0.048	0.011	57.919	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.899	-0.934	58.994	0.022	0.022	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.803	-0.902	58.968	0.023	0.023	0.000	0.000	0.000	0.000
153	A	171	LEU	0	0.002	-0.001	53.829	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.013	0.017	57.179	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.019	-0.009	58.879	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.044	-0.008	54.838	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.791	0.863	51.822	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.010	0.003	48.411	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.927	0.959	39.505	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	178	THR	0	-0.058	-0.061	43.866	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	PRO	0	-0.015	-0.010	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.056	0.031	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.012	0.021	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.079	0.011	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.021	0.021	42.378	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	184	TRP	0	0.043	0.029	38.467	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLN	0	0.000	-0.017	44.294	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.773	-0.881	47.006	0.039	0.039	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.004	-0.008	46.973	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.006	0.006	47.356	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.880	0.932	50.155	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.117	-0.055	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.029	-0.026	51.029	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.013	0.004	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.039	0.003	52.598	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	194	ILE	0	0.001	-0.005	52.693	0.001	0.001	0.000	0.000	0.000	0.000
177	A	195	PRO	0	-0.039	-0.002	48.179	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	VAL	0	0.038	0.006	47.168	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ALA	0	0.003	0.011	42.610	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.017	-0.005	42.347	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	199	ASN	0	0.009	0.012	35.947	0.007	0.007	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.038	0.010	36.447	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.031	0.013	36.991	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.909	-0.953	37.805	0.024	0.024	0.000	0.000	0.000	0.000
185	A	203	ILE	0	-0.033	-0.008	40.853	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	204	TYR	0	0.065	0.032	42.787	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	205	THR	0	0.036	0.013	42.983	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.008	0.026	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	VAL	0	0.015	0.013	47.254	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	208	GLN	0	0.001	0.002	48.277	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.104	-0.082	48.834	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.925	0.966	51.321	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.017	0.024	49.175	0.000	0.000	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.061	-0.037	47.609	0.002	0.002	0.000	0.000	0.000	0.000
195	A	213	ASP	-1	-0.807	-0.873	50.872	0.020	0.020	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.010	-0.006	49.937	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.041	-0.010	44.997	0.001	0.001	0.000	0.000	0.000	0.000
198	A	216	GLU	-1	-0.731	-0.828	44.243	0.048	0.048	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.060	-0.021	40.747	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.029	0.006	39.455	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	219	TYR	0	0.024	-0.048	42.184	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ALA	0	0.010	0.014	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	221	ASN	0	-0.049	-0.020	37.375	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.011	-0.001	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	223	TYR	0	0.016	-0.012	40.324	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	224	ASN	0	-0.016	-0.018	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.026	0.001	38.632	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	-0.002	-0.002	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.005	-0.019	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.001	0.004	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.909	-0.946	46.823	0.010	0.010	0.000	0.000	0.000	0.000
212	A	230	VAL	0	-0.068	-0.026	47.602	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.051	-0.008	47.605	0.001	0.001	0.000	0.000	0.000	0.000
214	A	232	LYS	1	0.992	0.998	50.901	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	233	TYR	0	-0.001	-0.009	53.258	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	MET	0	0.026	0.035	45.500	0.001	0.001	0.000	0.000	0.000	0.000
217	A	235	SER	0	0.010	0.007	51.104	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	236	GLU	-1	-0.773	-0.854	49.862	0.035	0.035	0.000	0.000	0.000	0.000
219	A	237	THR	0	0.011	-0.001	51.141	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.040	0.023	47.829	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	HIS	1	0.823	0.902	46.496	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.042	-0.013	43.172	0.001	0.001	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.010	0.023	40.933	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	242	LEU	0	-0.035	-0.011	36.410	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	ILE	0	0.010	0.017	36.295	0.002	0.002	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.001	0.003	31.686	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.007	-0.030	31.957	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.779	-0.879	26.627	0.153	0.153	0.000	0.000	0.000	0.000
229	A	247	ILE	0	-0.029	-0.020	26.659	0.004	0.004	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.036	0.001	21.664	0.015	0.015	0.000	0.000	0.000	0.000
231	A	249	SER	0	0.020	0.014	22.027	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.020	0.000	23.378	0.023	0.023	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.918	-0.959	23.431	0.227	0.227	0.000	0.000	0.000	0.000
234	A	252	TRP	0	0.073	0.032	15.524	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	253	PHE	0	0.010	0.022	19.961	0.033	0.033	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.060	-0.045	21.907	0.015	0.015	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.099	-0.046	18.525	0.013	0.013	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.036	-0.004	16.770	0.047	0.047	0.000	0.000	0.000	0.000
239	A	257	PRO	0	-0.019	-0.002	17.782	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.926	0.925	20.712	-0.271	-0.271	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.924	-0.955	21.242	0.305	0.305	0.000	0.000	0.000	0.000
242	A	260	TYR	0	-0.011	-0.050	14.541	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	261	GLN	0	0.010	0.020	20.490	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	262	LYS	1	0.867	0.915	23.166	-0.207	-0.207	0.000	0.000	0.000	0.000
245	A	263	ILE	0	0.037	0.026	20.510	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	264	ILE	0	-0.014	-0.006	18.586	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	265	GLU	-1	-0.823	-0.919	22.480	0.189	0.189	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.885	-0.922	26.162	0.174	0.174	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.789	-0.902	23.105	0.175	0.175	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.054	0.004	24.141	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	269	ASP	-1	-0.782	-0.871	26.380	0.135	0.135	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.805	0.891	26.804	-0.179	-0.179	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.008	0.009	26.497	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.044	0.027	28.611	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.013	-0.017	30.885	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.854	-0.897	29.979	0.101	0.101	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.003	-0.008	30.501	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	276	SER	0	-0.005	-0.008	32.915	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	277	LEU	0	-0.028	-0.016	35.770	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.963	1.001	33.844	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.011	-0.013	33.639	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	280	MET	0	-0.060	-0.034	37.692	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.819	0.908	40.590	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.890	-0.949	38.281	0.049	0.049	0.000	0.000	0.000	0.000
265	A	283	LEU	0	0.004	0.008	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	GLU	-1	-0.733	-0.869	39.642	0.043	0.043	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.881	-0.940	41.936	0.042	0.042	0.000	0.000	0.000	0.000
268	A	286	GLU	-1	-0.889	-0.943	39.905	0.030	0.030	0.000	0.000	0.000	0.000
269	A	287	TYR	0	-0.043	-0.025	36.050	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	288	LYS	1	0.863	0.935	43.104	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	289	GLN	0	-0.018	-0.009	46.606	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.923	0.965	40.078	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.057	-0.031	45.053	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.045	-0.018	47.581	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.947	-0.977	47.842	0.016	0.016	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.821	0.923	46.138	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.021	0.001	49.867	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	MET	0	-0.075	-0.023	48.699	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.065	-0.030	52.403	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	VAL	0	0.022	0.004	51.251	0.001	0.001	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.057	-0.018	53.925	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.062	0.023	54.350	0.002	0.002	0.000	0.000	0.000	0.000
283	A	301	ALA	0	0.061	0.026	52.981	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	SER	0	-0.005	-0.004	55.001	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	GLU	-1	-0.865	-0.914	58.207	0.021	0.021	0.000	0.000	0.000	0.000
286	A	304	ILE	0	-0.109	-0.047	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	ASP	-1	-0.844	-0.920	58.541	0.029	0.029	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.864	0.909	51.277	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	307	GLU	-1	-0.877	-0.926	56.460	0.037	0.037	0.000	0.000	0.000	0.000
290	A	308	ALA	0	0.043	0.030	58.761	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	PHE	0	-0.065	-0.044	54.425	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	MET	0	-0.039	-0.019	52.642	0.002	0.002	0.000	0.000	0.000	0.000
293	A	311	GLU	-1	-0.917	-0.959	55.267	0.033	0.033	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.876	0.937	56.706	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.030	0.015	51.817	0.001	0.001	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.865	0.934	52.932	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	315	GLN	0	-0.036	-0.030	54.578	0.001	0.001	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.029	0.020	50.086	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	TYR	0	-0.007	-0.023	48.334	0.003	0.003	0.000	0.000	0.000	0.000
300	A	318	LYS	1	0.868	0.933	51.364	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	319	ASN	0	-0.042	-0.019	52.522	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.005	0.013	46.604	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	-0.002	0.023	49.013	0.002	0.002	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.028	-0.024	45.366	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.749	-0.863	49.055	0.049	0.049	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.012	-0.012	51.401	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.012	0.016	46.048	0.001	0.001	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.033	0.026	47.626	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ASN	0	-0.042	-0.040	49.007	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	GLN	0	-0.033	-0.010	47.918	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	329	LEU	0	0.034	0.010	43.337	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	ILE	0	0.002	-0.012	47.338	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	LYS	1	0.825	0.899	50.315	-0.059	-0.059	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.782	-0.851	45.753	0.075	0.075	0.000	0.000	0.000	0.000
315	A	333	VAL	0	0.014	0.007	45.265	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	LYS	1	0.882	0.955	47.908	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	335	GLY	0	0.019	0.031	50.099	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-0.993	-0.997	48.599	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:VAL)