FMO DATABASE

FMODB ID: YV5R2

Calculation Name: 1DML-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DML

Chain ID: A

ChEMBL ID:

UniProt ID: P07917

Base Structure: X-ray

Registration Date: 2023-09-24

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3356284.743476
FMO2-HF: Nuclear repulsion	3254394.465515
FMO2-HF: Total energy	-101890.277961
FMO2-MP2: Total energy	-102189.907142

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:29:ALA)

Summations of interaction energy for fragment #1(A:29: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.
-5.474	-0.648	3.998	-3.378	-5.446	-0.015

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.020

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	31	CYS	0	-0.015	0.022	3.147	-0.928	0.843	0.010	-0.820	-0.962	0.003
4	A	32	GLN	0	-0.027	-0.033	2.265	-2.224	-0.415	1.869	-1.250	-2.428	-0.011
5	A	33	VAL	0	0.033	0.024	4.968	0.391	0.438	-0.001	-0.006	-0.040	0.000
6	A	34	VAL	0	-0.031	-0.014	8.333	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	35	LEU	0	0.021	0.026	10.429	0.083	0.083	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.040	0.004	14.035	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	37	GLY	0	0.073	0.029	16.275	0.017	0.017	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.039	0.026	19.942	0.004	0.004	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.792	-0.886	16.600	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	40	LEU	0	-0.040	-0.009	16.843	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	41	ASN	0	-0.018	-0.009	18.608	0.021	0.021	0.000	0.000	0.000	0.000
14	A	42	GLY	0	0.060	0.027	21.607	0.014	0.014	0.000	0.000	0.000	0.000
15	A	43	ILE	0	-0.016	-0.019	17.241	0.013	0.013	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.008	0.005	20.585	0.009	0.009	0.000	0.000	0.000	0.000
17	A	45	GLN	0	-0.055	-0.022	22.695	0.015	0.015	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.030	-0.009	22.723	0.012	0.012	0.000	0.000	0.000	0.000
19	A	47	PHE	0	0.016	-0.014	19.445	0.011	0.011	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.001	0.023	24.719	0.010	0.010	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.048	-0.019	27.806	0.007	0.007	0.000	0.000	0.000	0.000
22	A	50	LEU	0	0.043	0.018	25.014	0.008	0.008	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.881	0.946	28.587	0.093	0.093	0.000	0.000	0.000	0.000
24	A	52	THR	0	-0.020	-0.032	26.903	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	53	SER	0	-0.032	-0.008	27.355	0.001	0.001	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.036	0.013	23.303	0.005	0.005	0.000	0.000	0.000	0.000
27	A	55	LEU	0	0.006	0.027	22.613	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.916	-0.901	22.037	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	57	SER	0	0.004	-0.014	21.284	0.002	0.002	0.000	0.000	0.000	0.000
30	A	58	LEU	0	-0.022	-0.001	19.167	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	59	LEU	0	-0.011	-0.017	14.223	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	60	VAL	0	-0.006	-0.005	15.695	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	61	MET	0	-0.006	0.005	9.435	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.054	0.018	13.041	0.029	0.029	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.923	-0.952	13.422	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.866	0.932	14.351	0.124	0.124	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.026	0.011	14.969	0.007	0.007	0.000	0.000	0.000	0.000
38	A	66	ILE	0	-0.051	-0.022	12.413	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	67	LEU	0	0.003	0.006	15.952	0.022	0.022	0.000	0.000	0.000	0.000
40	A	68	ILE	0	0.005	0.008	18.493	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	69	HIS	1	0.867	0.934	20.432	0.117	0.117	0.000	0.000	0.000	0.000
42	A	70	ASN	0	0.090	0.022	23.271	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	71	THR	0	-0.030	0.004	26.087	0.006	0.006	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.035	-0.022	29.381	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.041	-0.037	32.240	0.002	0.002	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.066	0.032	34.147	0.003	0.003	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.886	-0.932	34.039	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	76	GLN	0	-0.002	0.004	29.484	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	77	VAL	0	0.008	0.004	27.234	0.001	0.001	0.000	0.000	0.000	0.000
50	A	78	PHE	0	-0.006	-0.017	24.368	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.019	0.006	22.154	0.009	0.009	0.000	0.000	0.000	0.000
52	A	80	PRO	0	-0.029	0.000	21.056	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.013	0.015	17.447	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	GLU	-1	-0.764	-0.875	17.522	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	83	HIS	0	0.109	0.037	14.417	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	84	SER	0	-0.075	-0.037	15.566	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	85	GLN	0	-0.007	0.007	17.729	0.012	0.012	0.000	0.000	0.000	0.000
58	A	86	PHE	0	-0.046	-0.028	13.083	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.009	-0.001	13.384	0.014	0.014	0.000	0.000	0.000	0.000
60	A	88	ARG	1	0.929	0.956	6.318	1.101	1.101	0.000	0.000	0.000	0.000
61	A	89	TYR	0	-0.023	-0.015	9.930	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	90	ARG	1	0.929	0.975	5.155	0.014	0.014	0.000	0.000	0.000	0.000
63	A	91	TRP	0	0.039	0.005	7.584	-0.348	-0.348	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.904	0.970	6.080	-0.573	-0.573	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.013	0.009	9.155	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	94	PRO	0	0.047	0.024	11.639	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.058	0.049	12.222	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.028	0.005	11.188	0.026	0.026	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.015	0.019	13.159	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.010	-0.007	9.431	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	99	LEU	0	0.019	0.030	15.264	0.002	0.002	0.000	0.000	0.000	0.000
72	A	100	SER	0	0.020	-0.038	17.147	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	101	LEU	0	0.023	0.034	18.184	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	102	VAL	0	-0.048	-0.023	16.149	0.003	0.003	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.795	-0.919	18.811	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	104	GLN	0	0.029	0.004	22.557	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.899	0.949	25.354	0.095	0.095	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.882	0.974	18.327	0.187	0.187	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.007	-0.027	19.627	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	108	LEU	0	0.020	0.006	13.001	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.028	-0.008	16.357	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	110	SER	0	-0.062	-0.045	18.973	0.023	0.023	0.000	0.000	0.000	0.000
83	A	111	VAL	0	0.043	0.031	15.950	0.015	0.015	0.000	0.000	0.000	0.000
84	A	112	PHE	0	-0.013	-0.020	15.049	0.009	0.009	0.000	0.000	0.000	0.000
85	A	113	ARG	1	0.933	0.988	20.805	0.156	0.156	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.023	-0.028	24.078	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	115	ASN	0	0.025	0.009	26.339	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	116	GLN	0	-0.017	-0.007	23.293	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.048	0.025	19.678	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.029	0.018	23.440	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	119	ASP	-1	-0.867	-0.923	23.916	-0.146	-0.146	0.000	0.000	0.000	0.000
92	A	120	LEU	0	-0.068	-0.030	17.662	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	121	ARG	1	0.822	0.897	16.283	0.300	0.300	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.809	0.891	9.265	0.692	0.692	0.000	0.000	0.000	0.000
95	A	123	VAL	0	0.012	0.020	12.497	0.008	0.008	0.000	0.000	0.000	0.000
96	A	124	GLU	-1	-0.924	-0.943	6.008	-1.551	-1.551	0.000	0.000	0.000	0.000
97	A	125	LEU	0	-0.013	-0.007	7.706	0.091	0.091	0.000	0.000	0.000	0.000
98	A	126	ALA	0	0.021	0.009	2.988	-0.696	-0.392	0.224	-0.148	-0.380	-0.001
99	A	127	ILE	0	-0.003	0.001	3.553	0.136	0.439	0.007	-0.086	-0.223	0.000
100	A	128	THR	0	-0.019	-0.027	2.315	-1.195	-0.660	1.889	-1.045	-1.379	-0.006
101	A	129	GLY	0	0.055	0.034	4.310	-0.159	-0.102	0.000	-0.023	-0.034	0.000
102	A	130	GLN	0	-0.010	-0.024	7.713	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	131	ALA	0	-0.017	0.047	10.525	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	132	PRO	0	0.005	0.000	13.084	0.030	0.030	0.000	0.000	0.000	0.000
105	A	133	PHE	0	-0.002	-0.042	12.888	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	134	ARG	1	0.716	0.801	7.873	0.181	0.181	0.000	0.000	0.000	0.000
107	A	135	THR	0	-0.025	-0.030	7.494	0.008	0.008	0.000	0.000	0.000	0.000
108	A	136	LEU	0	-0.022	0.005	6.556	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	137	VAL	0	-0.002	-0.008	6.670	0.108	0.108	0.000	0.000	0.000	0.000
110	A	138	GLN	0	-0.023	-0.037	7.864	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.968	0.989	5.714	0.981	0.981	0.000	0.000	0.000	0.000
112	A	140	ILE	0	0.024	0.015	11.302	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	141	TRP	0	0.034	0.022	9.404	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	142	THR	0	0.056	0.031	16.361	0.005	0.005	0.000	0.000	0.000	0.000
115	A	143	THR	0	-0.013	-0.004	20.087	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.059	-0.048	21.553	0.014	0.014	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.016	-0.008	18.725	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.858	-0.920	19.587	-0.160	-0.160	0.000	0.000	0.000	0.000
119	A	147	GLY	0	0.012	0.006	15.923	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	148	GLU	-1	-0.927	-0.979	10.911	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	149	ALA	0	0.040	0.018	11.325	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.046	-0.025	8.393	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.932	-0.978	11.629	-0.366	-0.366	0.000	0.000	0.000	0.000
124	A	152	LEU	0	-0.079	-0.012	14.142	0.033	0.033	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.009	0.008	16.449	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	154	SER	0	-0.047	-0.038	14.466	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	155	GLU	-1	-0.828	-0.920	15.340	-0.208	-0.208	0.000	0.000	0.000	0.000
128	A	156	THR	0	-0.041	-0.019	12.008	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.025	0.004	12.960	0.054	0.054	0.000	0.000	0.000	0.000
130	A	158	MET	0	-0.006	-0.005	10.020	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.879	0.947	11.298	0.217	0.217	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.933	0.982	11.244	0.034	0.034	0.000	0.000	0.000	0.000
133	A	161	GLU	-1	-0.748	-0.849	11.620	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.093	0.028	13.371	0.019	0.019	0.000	0.000	0.000	0.000
135	A	163	THR	0	-0.096	-0.020	15.999	0.018	0.018	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.053	-0.049	17.808	0.010	0.010	0.000	0.000	0.000	0.000
137	A	165	PHE	0	0.005	0.004	17.068	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	166	VAL	0	0.040	0.026	21.311	0.005	0.005	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.014	-0.023	21.351	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.011	0.015	24.529	0.003	0.003	0.000	0.000	0.000	0.000
141	A	169	VAL	0	-0.001	-0.007	24.322	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	170	PRO	0	-0.024	-0.007	27.010	0.006	0.006	0.000	0.000	0.000	0.000
143	A	171	GLN	0	0.013	-0.003	28.101	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.015	0.012	30.216	0.003	0.003	0.000	0.000	0.000	0.000
145	A	173	THR	0	0.012	-0.005	32.925	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	174	PRO	0	-0.065	-0.004	34.562	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.790	-0.905	37.438	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	176	VAL	0	-0.028	-0.006	40.680	0.002	0.002	0.000	0.000	0.000	0.000
149	A	177	GLN	0	-0.034	-0.017	35.897	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.001	0.023	40.228	0.002	0.002	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.941	0.984	37.851	0.048	0.048	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.008	-0.010	39.684	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	THR	0	0.013	-0.015	39.746	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	182	ARG	1	1.033	1.009	39.350	0.063	0.063	0.000	0.000	0.000	0.000
155	A	183	PRO	0	-0.027	-0.016	40.862	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	GLN	0	0.020	0.011	43.777	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.076	0.040	37.829	0.002	0.002	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.009	-0.004	42.238	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	LYS	1	0.902	0.956	43.815	0.041	0.041	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.060	0.030	43.973	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	LEU	0	-0.013	0.002	39.629	0.001	0.001	0.000	0.000	0.000	0.000
162	A	190	ASN	0	-0.055	-0.045	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	191	ALA	0	-0.023	0.000	47.343	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.032	-0.017	43.941	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	GLY	0	0.046	0.014	47.053	0.000	0.000	0.000	0.000	0.000	0.000
166	A	194	ALA	0	-0.088	-0.059	45.959	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.812	-0.884	46.877	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	196	SER	0	0.000	0.009	48.315	0.001	0.001	0.000	0.000	0.000	0.000
169	A	197	ALA	0	-0.058	-0.013	49.334	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.063	-0.047	50.962	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	PRO	0	0.019	0.020	49.517	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	200	THR	0	0.006	0.010	46.771	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.021	0.017	48.187	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	PHE	0	-0.044	-0.021	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.932	-0.989	47.597	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	204	LEU	0	-0.048	0.004	47.384	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	205	GLY	0	0.055	0.009	49.989	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.055	0.010	53.222	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	ASN	0	-0.016	-0.019	54.919	0.000	0.000	0.000	0.000	0.000	0.000
180	A	208	GLY	0	0.086	0.059	51.530	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	LYS	1	0.861	0.953	51.443	0.025	0.025	0.000	0.000	0.000	0.000
182	A	210	PHE	0	0.026	0.014	44.874	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	SER	0	0.032	-0.007	50.064	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.007	0.012	46.293	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	PHE	0	-0.026	-0.026	49.466	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	THR	0	0.088	0.028	50.601	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	THR	0	-0.026	-0.020	53.126	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	SER	0	-0.017	-0.001	54.759	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.050	-0.010	51.324	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	CYS	0	0.036	0.013	53.230	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.030	-0.005	49.471	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.037	-0.006	51.500	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	PHE	0	-0.037	-0.033	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	222	ALA	0	-0.114	-0.066	50.882	0.001	0.001	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.047	0.019	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	224	ARG	1	0.926	0.963	48.867	0.029	0.029	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.764	-0.889	45.004	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	226	GLU	-1	-1.002	-0.995	39.940	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	227	GLY	0	0.002	0.013	43.720	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	252	ASN	0	0.049	0.014	50.809	0.000	0.000	0.000	0.000	0.000	0.000
201	A	253	ALA	0	0.008	0.001	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	LYS	1	0.971	0.988	49.420	0.028	0.028	0.000	0.000	0.000	0.000
203	A	255	THR	0	-0.031	-0.014	48.658	0.002	0.002	0.000	0.000	0.000	0.000
204	A	256	VAL	0	-0.034	0.003	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	257	TYR	0	0.028	0.008	42.969	0.001	0.001	0.000	0.000	0.000	0.000
206	A	258	GLY	0	0.029	-0.006	41.685	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	259	GLU	-1	-0.846	-0.918	38.737	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	260	ASN	0	0.054	0.013	41.827	0.002	0.002	0.000	0.000	0.000	0.000
209	A	261	THR	0	-0.112	-0.053	45.124	0.001	0.001	0.000	0.000	0.000	0.000
210	A	262	HIS	0	0.032	0.010	46.754	0.000	0.000	0.000	0.000	0.000	0.000
211	A	263	ARG	1	0.915	0.981	45.054	0.028	0.028	0.000	0.000	0.000	0.000
212	A	264	THR	0	-0.018	-0.010	48.109	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	265	PHE	0	-0.009	-0.026	45.160	0.000	0.000	0.000	0.000	0.000	0.000
214	A	266	SER	0	0.025	0.013	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	267	VAL	0	0.038	0.017	44.258	0.001	0.001	0.000	0.000	0.000	0.000
216	A	268	VAL	0	0.029	0.024	47.246	0.000	0.000	0.000	0.000	0.000	0.000
217	A	269	VAL	0	-0.036	-0.027	42.217	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	270	ASP	-1	-0.913	-1.004	42.970	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	271	ASP	-1	-0.860	-0.928	43.776	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	272	CYS	0	-0.058	-0.010	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	273	SER	0	0.130	0.078	38.952	0.000	0.000	0.000	0.000	0.000	0.000
222	A	274	MET	0	-0.048	-0.029	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	275	ARG	1	0.910	0.972	38.893	0.041	0.041	0.000	0.000	0.000	0.000
224	A	276	ALA	0	0.018	0.008	39.596	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	277	VAL	0	0.059	0.015	33.687	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	278	LEU	0	0.026	0.005	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	279	ARG	1	0.933	0.979	35.997	0.053	0.053	0.000	0.000	0.000	0.000
228	A	280	ARG	1	0.889	0.959	32.700	0.080	0.080	0.000	0.000	0.000	0.000
229	A	281	LEU	0	0.000	-0.011	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	282	GLN	0	-0.100	-0.042	32.295	0.002	0.002	0.000	0.000	0.000	0.000
231	A	283	VAL	0	0.020	0.020	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	284	GLY	0	-0.008	0.000	34.629	0.004	0.004	0.000	0.000	0.000	0.000
233	A	285	GLY	0	0.020	-0.008	36.215	0.005	0.005	0.000	0.000	0.000	0.000
234	A	286	GLY	0	-0.007	-0.036	35.390	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	287	THR	0	-0.014	-0.001	35.098	0.005	0.005	0.000	0.000	0.000	0.000
236	A	288	LEU	0	-0.056	-0.022	36.207	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.958	0.980	31.288	0.075	0.075	0.000	0.000	0.000	0.000
238	A	290	PHE	0	0.017	-0.003	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	291	PHE	0	-0.016	-0.004	33.657	0.001	0.001	0.000	0.000	0.000	0.000
240	A	292	LEU	0	-0.038	-0.053	39.137	0.001	0.001	0.000	0.000	0.000	0.000
241	A	293	THR	0	-0.032	-0.009	40.844	0.002	0.002	0.000	0.000	0.000	0.000
242	A	294	THR	0	-0.036	-0.013	37.120	0.001	0.001	0.000	0.000	0.000	0.000
243	A	295	PRO	0	-0.006	-0.013	39.799	0.000	0.000	0.000	0.000	0.000	0.000
244	A	296	VAL	0	0.002	0.006	39.505	0.001	0.001	0.000	0.000	0.000	0.000
245	A	297	PRO	0	0.017	0.039	39.764	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	298	SER	0	0.026	0.011	36.552	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.031	0.017	38.231	0.001	0.001	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.026	-0.001	31.599	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	301	VAL	0	0.007	0.007	34.507	0.002	0.002	0.000	0.000	0.000	0.000
250	A	302	THR	0	-0.004	-0.018	29.934	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	303	ALA	0	-0.012	-0.009	30.688	0.005	0.005	0.000	0.000	0.000	0.000
252	A	304	THR	0	-0.053	-0.003	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	305	GLY	0	0.011	-0.007	30.311	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	306	PRO	0	-0.014	-0.009	26.025	0.002	0.002	0.000	0.000	0.000	0.000
255	A	307	ASN	0	0.014	0.006	22.350	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	308	ALA	0	0.012	0.015	24.886	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	309	VAL	0	0.032	0.025	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	310	SER	0	-0.020	-0.017	27.834	0.010	0.010	0.000	0.000	0.000	0.000
259	A	311	ALA	0	-0.002	0.014	29.535	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	312	VAL	0	-0.038	-0.040	30.994	0.003	0.003	0.000	0.000	0.000	0.000
261	A	313	PHE	0	0.047	0.022	33.648	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	314	LEU	0	-0.009	-0.009	35.930	0.001	0.001	0.000	0.000	0.000	0.000
263	A	315	LEU	0	-0.025	0.001	39.055	0.001	0.001	0.000	0.000	0.000	0.000
264	A	316	LYS	1	0.970	0.987	42.603	0.033	0.033	0.000	0.000	0.000	0.000
265	A	317	PRO	0	-0.011	-0.005	44.255	0.000	0.000	0.000	0.000	0.000	0.000
266	A	318	GLN	0	-0.016	-0.005	45.910	0.001	0.001	0.000	0.000	0.000	0.000
267	A	319	LYS	1	0.974	0.995	46.225	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)