FMO DATABASE

FMODB ID: 94J52

Calculation Name: 2PH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PH3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL78

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2973509.26858
FMO2-HF: Nuclear repulsion	2882099.098333
FMO2-HF: Total energy	-91410.170248
FMO2-MP2: Total energy	-91678.742298

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:MET)

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

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.
-27.282	-18.117	18.28	-10.971	-16.473	-0.063

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.023

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	LYS	1	0.839	0.932	3.394	-2.817	1.864	-0.031	-2.645	-2.006	0.004
4	A	4	ALA	0	0.040	0.018	4.832	-0.244	-0.166	-0.001	-0.007	-0.069	0.000
5	A	5	LEU	0	-0.002	0.017	6.753	0.339	0.339	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.018	0.016	9.969	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.050	0.020	12.485	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.003	-0.002	15.973	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.009	0.006	15.232	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	0.018	17.212	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.899	0.940	20.554	0.225	0.225	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.083	0.045	20.394	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.024	0.007	17.081	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.048	0.025	15.987	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.828	0.914	15.565	0.276	0.276	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.008	0.006	16.540	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.001	-0.003	11.117	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	-0.007	11.768	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.042	-0.023	12.602	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.805	0.868	11.026	0.889	0.889	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.002	-0.001	6.660	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.044	-0.021	9.061	-0.278	-0.278	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.848	-0.914	11.699	-0.642	-0.642	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.893	-0.922	7.459	-1.443	-1.443	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.003	0.011	7.844	-0.275	-0.275	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.035	-0.021	2.514	-1.385	-0.377	0.364	-0.506	-0.866	-0.001
27	A	27	ALA	0	-0.041	0.010	7.296	0.691	0.691	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.002	-0.005	7.979	-0.368	-0.368	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.025	0.013	10.505	0.217	0.217	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.013	-0.002	12.785	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.036	0.008	15.457	0.043	0.043	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.042	-0.018	17.277	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.038	0.019	20.960	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.022	-0.019	24.045	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.026	-0.016	26.398	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.987	0.984	24.156	0.117	0.117	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.806	-0.891	24.231	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.804	0.883	23.240	0.267	0.267	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.015	-0.007	20.411	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.796	-0.905	20.337	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.794	-0.853	21.976	-0.311	-0.311	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.044	-0.019	17.044	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.015	0.002	17.259	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.857	-0.923	18.129	-0.318	-0.318	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.822	-0.889	19.483	-0.371	-0.371	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.013	-0.007	14.384	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.754	0.854	15.712	0.293	0.293	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.836	0.907	17.603	0.321	0.321	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.746	0.852	16.083	0.503	0.503	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.044	0.036	14.600	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.057	-0.041	11.167	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.038	-0.020	10.548	0.127	0.127	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.032	-0.015	11.749	0.115	0.115	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.006	0.015	12.336	-0.151	-0.151	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.023	0.021	14.365	0.103	0.103	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	0.002	15.817	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.027	-0.012	15.252	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.014	0.003	19.011	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.010	-0.008	20.484	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.002	-0.010	22.497	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.010	-0.018	19.250	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	0.006	23.315	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.875	-0.915	26.264	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.019	0.005	24.949	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.820	-0.913	23.616	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.011	0.015	22.933	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.037	-0.021	19.828	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.062	-0.053	18.551	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.001	0.003	18.461	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.016	0.015	15.744	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.016	-0.005	12.034	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.018	-0.019	13.232	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.002	-0.002	15.440	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.001	-0.010	11.681	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.015	-0.005	10.977	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.916	-0.953	12.026	0.193	0.193	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.074	-0.038	13.842	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.039	-0.020	8.750	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.023	10.162	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.031	-0.026	9.102	0.285	0.285	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.027	-0.044	7.027	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.796	-0.868	1.881	-10.971	-13.835	10.866	-3.977	-4.025	-0.046
83	A	83	THR	0	0.007	-0.009	2.298	0.554	1.783	0.613	-0.693	-1.149	-0.002
84	A	84	LEU	0	-0.034	-0.018	4.835	0.124	0.146	-0.001	-0.005	-0.017	0.000
85	A	85	VAL	0	0.019	0.007	8.598	0.077	0.077	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.003	0.003	10.959	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.000	-0.028	14.594	0.035	0.035	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.057	-0.015	16.411	0.030	0.030	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.024	0.002	19.488	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.097	-0.041	22.923	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.016	-0.016	26.705	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.927	0.947	29.830	0.088	0.088	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.794	-0.856	32.539	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	0.007	35.068	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.007	38.078	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.062	0.024	37.930	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.007	-0.011	40.330	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.891	0.943	42.411	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.056	-0.003	35.607	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.816	0.882	39.277	0.052	0.052	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.831	-0.917	38.051	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.802	-0.893	35.720	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.873	-0.928	34.370	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.021	0.003	33.031	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.926	-0.966	31.752	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.002	0.000	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.032	-0.012	28.213	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.013	-0.003	26.847	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.791	-0.858	25.930	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.010	-0.013	24.166	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.033	-0.021	22.385	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.047	-0.012	21.727	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.008	21.920	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.006	-0.005	21.049	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.022	0.018	16.734	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.012	0.012	17.318	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.812	0.894	18.439	0.044	0.044	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.024	-0.010	14.500	0.043	0.043	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.000	-0.017	13.591	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.811	0.899	14.236	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.766	-0.843	15.432	0.212	0.212	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.044	0.023	10.031	0.065	0.065	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.058	0.026	10.952	0.190	0.190	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.818	0.899	12.754	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.048	-0.010	10.434	0.036	0.036	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.026	0.017	6.343	0.234	0.234	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.028	-0.010	9.323	0.209	0.209	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.828	0.913	11.644	-0.611	-0.611	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.009	0.009	6.299	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.890	0.960	6.567	-0.406	-0.406	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.052	0.022	2.578	-5.360	-3.456	5.648	-1.852	-5.699	-0.008
132	A	132	GLY	0	0.017	0.002	5.612	0.066	0.066	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.783	0.921	3.832	-1.430	-1.136	0.001	-0.033	-0.261	0.000
134	A	134	ILE	0	0.033	0.016	6.240	-0.536	-0.536	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.000	0.004	8.792	0.059	0.059	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.001	-0.015	11.261	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.015	0.018	14.136	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.008	0.004	17.154	0.024	0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.011	-0.023	20.447	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.041	0.028	23.222	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.039	0.027	25.773	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.038	-0.014	25.992	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.076	-0.046	23.723	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.016	-0.013	28.114	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.006	0.010	30.749	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.014	-0.013	32.108	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.021	0.011	33.941	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.009	0.001	36.244	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.006	-0.017	30.121	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.032	0.013	32.021	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	-0.006	31.844	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.014	0.009	24.307	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.017	0.021	27.424	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.027	0.012	27.925	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.049	-0.023	25.855	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.892	0.940	20.376	0.175	0.175	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.047	0.032	23.231	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.006	0.000	24.656	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	0.005	17.910	0.015	0.015	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.003	0.022	19.889	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.003	0.000	21.041	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.001	-0.007	17.460	0.023	0.023	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.002	-0.013	15.565	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.860	0.920	17.498	0.066	0.066	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.028	0.002	19.974	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.022	0.005	15.267	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.004	0.012	15.179	0.055	0.055	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.937	0.960	16.007	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.897	-0.916	18.274	0.228	0.228	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.033	-0.053	13.681	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.067	0.055	12.781	0.093	0.093	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.043	-0.021	11.964	0.090	0.090	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.795	0.881	11.572	-0.421	-0.421	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.054	0.034	7.613	0.181	0.181	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.047	-0.017	7.238	0.267	0.267	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.035	-0.012	8.956	-0.137	-0.137	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.015	0.003	9.801	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.001	-0.020	10.756	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.014	0.007	13.622	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.012	0.014	14.056	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.012	-0.014	16.832	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.003	0.004	18.971	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	0.009	21.728	0.022	0.022	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.031	-0.010	25.289	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.019	0.005	22.356	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.869	-0.922	25.639	-0.155	-0.155	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.012	-0.029	24.014	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.777	-0.898	25.242	-0.230	-0.230	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.045	-0.016	27.572	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.011	-0.011	27.902	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.906	-0.949	30.282	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.853	0.904	30.633	0.158	0.158	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.018	0.011	31.967	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.033	0.006	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.012	-0.024	38.276	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.878	-0.941	39.479	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.026	0.015	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.839	0.933	34.118	0.124	0.124	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.846	-0.913	35.637	-0.093	-0.093	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.009	-0.005	37.922	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.043	-0.017	31.273	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.020	0.009	32.869	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.898	0.948	34.351	0.084	0.084	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.061	-0.042	33.649	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.041	0.003	29.433	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.015	-0.004	30.966	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.035	-0.014	29.657	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.021	-0.002	31.634	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.800	0.868	25.212	0.211	0.211	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.007	0.014	28.295	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.018	0.009	24.339	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.848	0.887	22.054	0.307	0.307	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.007	-0.002	20.079	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.777	-0.903	17.679	-0.374	-0.374	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.790	-0.843	17.230	-0.290	-0.290	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.005	-0.001	16.021	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.007	-0.003	13.839	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.786	-0.865	12.514	-0.757	-0.757	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.031	-0.005	12.766	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.018	-0.024	9.392	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.039	0.021	8.397	-0.086	-0.086	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.027	-0.013	8.030	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.035	-0.025	9.005	0.054	0.054	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.019	-0.012	4.464	0.257	0.324	-0.001	-0.003	-0.063	0.000
225	A	225	SER	0	0.043	0.036	3.834	-0.476	-0.235	0.000	-0.063	-0.178	0.000
226	A	226	GLU	-1	-0.855	-0.945	2.469	-4.575	-2.124	0.823	-1.186	-2.088	-0.010
227	A	227	LYS	1	0.885	0.937	5.332	1.042	1.096	-0.001	-0.001	-0.052	0.000
228	A	228	ALA	0	0.018	0.037	8.620	0.038	0.038	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.012	-0.013	8.261	0.103	0.103	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.054	-0.018	8.978	0.050	0.050	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.023	-0.001	12.198	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.047	0.020	12.158	0.045	0.045	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.012	-0.012	14.330	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.011	0.008	16.046	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.044	-0.028	16.947	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.023	0.026	15.439	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.010	0.003	18.667	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.012	-0.008	18.095	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.768	-0.887	21.500	-0.155	-0.155	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.040	0.024	25.197	0.010	0.010	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.012	-0.002	26.789	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.046	-0.013	28.180	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.005	-0.023	26.110	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.015	0.007	27.752	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.012	0.001	22.050	0.016	0.016	0.000	0.000	0.000	0.000

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