FMO DATABASE

FMODB ID: VQ3Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3356424.156639
FMO2-HF: Nuclear repulsion	3254532.37214
FMO2-HF: Total energy	-101891.784499
FMO2-MP2: Total energy	-102191.189935

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.
-4.684	-0.045000000000001	3.538	-3.134	-5.043	-0.013

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 : 0.029 / q_NPA : 0.015

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	-0.020	0.030	3.237	-0.812	0.898	0.005	-0.777	-0.938	0.002
4	A	32	GLN	0	-0.022	-0.017	2.114	-1.770	-0.138	1.855	-1.211	-2.276	-0.010
5	A	33	VAL	0	0.031	0.018	4.974	0.363	0.409	-0.001	-0.006	-0.039	0.000
6	A	34	VAL	0	-0.032	-0.012	8.225	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	35	LEU	0	0.029	0.026	10.420	0.080	0.080	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.073	0.025	14.025	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	37	GLY	0	0.060	0.027	16.261	0.016	0.016	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.031	0.020	19.928	0.002	0.002	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.753	-0.850	16.607	-0.217	-0.217	0.000	0.000	0.000	0.000
12	A	40	LEU	0	-0.040	-0.005	16.592	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	41	ASN	0	0.004	0.001	18.599	0.020	0.020	0.000	0.000	0.000	0.000
14	A	42	GLY	0	0.038	0.020	21.580	0.013	0.013	0.000	0.000	0.000	0.000
15	A	43	ILE	0	-0.012	-0.019	17.244	0.012	0.012	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.016	0.003	20.233	0.007	0.007	0.000	0.000	0.000	0.000
17	A	45	GLN	0	-0.064	-0.028	22.688	0.018	0.018	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.039	-0.013	22.715	0.011	0.011	0.000	0.000	0.000	0.000
19	A	47	PHE	0	0.036	-0.009	19.392	0.009	0.009	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.000	0.023	24.717	0.009	0.009	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.038	-0.011	27.801	0.006	0.006	0.000	0.000	0.000	0.000
22	A	50	LEU	0	0.040	0.026	24.956	0.007	0.007	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.865	0.943	28.586	0.090	0.090	0.000	0.000	0.000	0.000
24	A	52	THR	0	-0.015	-0.024	26.900	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	53	SER	0	-0.065	-0.036	27.356	0.001	0.001	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.035	0.017	23.309	0.004	0.004	0.000	0.000	0.000	0.000
27	A	55	LEU	0	0.008	0.029	22.607	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.903	-0.895	22.035	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	57	SER	0	-0.031	-0.035	21.221	0.003	0.003	0.000	0.000	0.000	0.000
30	A	58	LEU	0	-0.008	0.006	18.753	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	59	LEU	0	-0.018	-0.016	14.572	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	60	VAL	0	0.007	-0.002	15.735	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	61	MET	0	0.016	0.019	9.485	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.060	0.028	13.127	0.026	0.026	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.916	-0.951	13.512	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.845	0.904	14.440	0.122	0.122	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.026	0.013	14.985	0.008	0.008	0.000	0.000	0.000	0.000
38	A	66	ILE	0	-0.060	-0.026	12.560	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	67	LEU	0	0.001	0.004	16.007	0.022	0.022	0.000	0.000	0.000	0.000
40	A	68	ILE	0	-0.001	0.004	18.246	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	69	HIS	1	0.857	0.932	20.471	0.118	0.118	0.000	0.000	0.000	0.000
42	A	70	ASN	0	0.079	0.017	23.312	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	71	THR	0	-0.017	0.009	26.118	0.005	0.005	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.021	-0.013	29.203	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.040	-0.035	32.266	0.002	0.002	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.067	0.028	34.166	0.003	0.003	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.845	-0.897	34.077	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	76	GLN	0	-0.018	-0.006	29.592	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	77	VAL	0	0.018	0.006	27.331	0.002	0.002	0.000	0.000	0.000	0.000
50	A	78	PHE	0	-0.007	-0.013	24.515	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.028	0.013	21.966	0.009	0.009	0.000	0.000	0.000	0.000
52	A	80	PRO	0	-0.023	0.004	21.115	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.013	0.012	17.440	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	GLU	-1	-0.754	-0.850	17.532	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	83	HIS	0	0.113	0.043	14.474	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	84	SER	0	-0.069	-0.039	15.573	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	85	GLN	0	-0.017	0.008	17.724	0.013	0.013	0.000	0.000	0.000	0.000
58	A	86	PHE	0	-0.036	-0.030	13.080	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.003	-0.033	13.391	0.012	0.012	0.000	0.000	0.000	0.000
60	A	88	ARG	1	0.898	0.945	6.301	0.921	0.921	0.000	0.000	0.000	0.000
61	A	89	TYR	0	-0.022	-0.017	9.924	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	90	ARG	1	0.924	0.972	5.063	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	91	TRP	0	0.049	0.002	7.602	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.920	0.953	6.447	-0.515	-0.515	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.018	0.015	9.249	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	94	PRO	0	0.052	0.022	11.730	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.013	0.022	12.304	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.004	-0.012	11.274	0.023	0.023	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.017	0.017	13.219	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.005	-0.005	9.508	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	99	LEU	0	0.032	0.033	15.285	0.004	0.004	0.000	0.000	0.000	0.000
72	A	100	SER	0	0.023	-0.028	17.146	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	101	LEU	0	0.037	0.045	18.172	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	102	VAL	0	-0.039	-0.009	15.970	0.002	0.002	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.805	-0.925	18.782	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	104	GLN	0	0.005	-0.005	22.525	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.917	0.960	25.398	0.094	0.094	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.845	0.944	18.302	0.192	0.192	0.000	0.000	0.000	0.000
79	A	107	SER	0	0.008	-0.021	19.636	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	108	LEU	0	0.040	0.028	13.205	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.026	-0.007	16.353	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	110	SER	0	-0.054	-0.062	18.970	0.024	0.024	0.000	0.000	0.000	0.000
83	A	111	VAL	0	-0.003	0.005	15.904	0.015	0.015	0.000	0.000	0.000	0.000
84	A	112	PHE	0	-0.001	-0.007	14.921	0.008	0.008	0.000	0.000	0.000	0.000
85	A	113	ARG	1	0.906	0.977	20.797	0.151	0.151	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.026	-0.031	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	115	ASN	0	0.023	0.008	26.327	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	116	GLN	0	0.003	0.011	23.834	0.007	0.007	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.021	0.009	19.756	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.032	0.018	23.424	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	119	ASP	-1	-0.868	-0.923	23.827	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	120	LEU	0	-0.059	-0.022	17.552	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	121	ARG	1	0.806	0.892	16.192	0.271	0.271	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.743	0.840	8.819	0.650	0.650	0.000	0.000	0.000	0.000
95	A	123	VAL	0	0.005	0.016	12.545	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	GLU	-1	-0.877	-0.915	6.605	-1.298	-1.298	0.000	0.000	0.000	0.000
97	A	125	LEU	0	-0.014	-0.009	7.700	0.078	0.078	0.000	0.000	0.000	0.000
98	A	126	ALA	0	0.011	0.005	2.971	-0.684	-0.382	0.235	-0.152	-0.385	0.000
99	A	127	ILE	0	-0.012	-0.002	3.598	0.109	0.401	0.006	-0.087	-0.211	0.000
100	A	128	THR	0	-0.028	-0.020	2.483	-1.282	-0.679	1.438	-0.880	-1.162	-0.005
101	A	129	GLY	0	0.059	0.034	4.317	-0.107	-0.053	0.000	-0.021	-0.032	0.000
102	A	130	GLN	0	-0.015	-0.027	7.732	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	131	ALA	0	-0.010	0.049	10.569	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	132	PRO	0	0.007	0.004	13.134	0.029	0.029	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.013	-0.031	12.905	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	134	ARG	1	0.743	0.829	7.942	0.217	0.217	0.000	0.000	0.000	0.000
107	A	135	THR	0	-0.019	-0.019	7.495	0.024	0.024	0.000	0.000	0.000	0.000
108	A	136	LEU	0	-0.021	0.006	6.544	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	137	VAL	0	0.012	-0.005	6.709	0.113	0.113	0.000	0.000	0.000	0.000
110	A	138	GLN	0	-0.016	-0.033	7.820	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.940	0.975	5.187	1.202	1.202	0.000	0.000	0.000	0.000
112	A	140	ILE	0	0.015	0.000	11.284	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	141	TRP	0	0.046	0.018	9.305	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	142	THR	0	0.048	0.019	16.339	0.002	0.002	0.000	0.000	0.000	0.000
115	A	143	THR	0	-0.027	-0.011	20.065	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.020	-0.018	21.531	0.009	0.009	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.005	0.005	18.856	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.870	-0.926	19.586	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	147	GLY	0	0.009	0.005	15.923	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	148	GLU	-1	-0.857	-0.938	11.029	-0.429	-0.429	0.000	0.000	0.000	0.000
121	A	149	ALA	0	0.010	0.002	11.324	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.047	-0.023	8.205	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.907	-0.964	11.566	-0.355	-0.355	0.000	0.000	0.000	0.000
124	A	152	LEU	0	-0.092	-0.018	14.081	0.032	0.032	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.018	0.008	16.397	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	154	SER	0	-0.028	-0.023	14.275	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	155	GLU	-1	-0.793	-0.899	15.313	-0.201	-0.201	0.000	0.000	0.000	0.000
128	A	156	THR	0	-0.065	-0.021	11.900	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.007	0.014	12.974	0.049	0.049	0.000	0.000	0.000	0.000
130	A	158	MET	0	-0.008	-0.006	9.932	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.848	0.915	11.265	0.225	0.225	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.889	0.936	11.229	0.062	0.062	0.000	0.000	0.000	0.000
133	A	161	GLU	-1	-0.748	-0.850	11.602	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.071	0.018	13.390	0.019	0.019	0.000	0.000	0.000	0.000
135	A	163	THR	0	-0.082	-0.015	16.029	0.019	0.019	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.047	-0.041	17.840	0.010	0.010	0.000	0.000	0.000	0.000
137	A	165	PHE	0	0.014	0.005	16.989	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	166	VAL	0	0.038	0.020	21.356	0.004	0.004	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.009	-0.014	21.601	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.011	0.014	24.585	0.003	0.003	0.000	0.000	0.000	0.000
141	A	169	VAL	0	-0.003	-0.011	24.272	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	170	PRO	0	-0.011	0.001	27.076	0.006	0.006	0.000	0.000	0.000	0.000
143	A	171	GLN	0	-0.005	-0.012	28.174	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.027	0.019	30.293	0.003	0.003	0.000	0.000	0.000	0.000
145	A	173	THR	0	0.010	-0.003	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	174	PRO	0	-0.051	-0.008	34.599	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.774	-0.882	37.512	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	176	VAL	0	-0.018	-0.009	40.755	0.002	0.002	0.000	0.000	0.000	0.000
149	A	177	GLN	0	-0.046	-0.035	35.885	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.002	0.023	40.241	0.002	0.002	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.830	0.910	37.775	0.044	0.044	0.000	0.000	0.000	0.000
152	A	180	LEU	0	-0.001	-0.007	39.688	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	THR	0	0.001	-0.028	39.751	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	182	ARG	1	1.023	1.005	39.017	0.061	0.061	0.000	0.000	0.000	0.000
155	A	183	PRO	0	-0.010	-0.004	40.865	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	GLN	0	0.015	0.013	43.934	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.082	0.042	37.878	0.002	0.002	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.037	-0.023	42.305	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	LYS	1	0.917	0.961	43.819	0.039	0.039	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.070	0.036	43.832	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.015	0.020	39.594	0.001	0.001	0.000	0.000	0.000	0.000
162	A	190	ASN	0	-0.059	-0.040	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	191	ALA	0	-0.001	0.009	47.375	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.044	-0.020	43.976	0.001	0.001	0.000	0.000	0.000	0.000
165	A	193	GLY	0	0.070	0.025	47.093	0.000	0.000	0.000	0.000	0.000	0.000
166	A	194	ALA	0	-0.074	-0.052	46.002	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.818	-0.890	46.906	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	196	SER	0	0.009	0.022	48.413	0.001	0.001	0.000	0.000	0.000	0.000
169	A	197	ALA	0	-0.069	-0.023	49.370	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.065	-0.050	51.125	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	PRO	0	0.021	0.020	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	200	THR	0	0.003	0.002	46.935	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.010	0.013	48.238	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	202	PHE	0	-0.038	-0.024	43.554	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.883	-0.945	47.653	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	204	LEU	0	-0.051	0.001	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	205	GLY	0	0.060	0.012	50.052	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.052	0.007	53.288	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	ASN	0	-0.032	-0.017	54.947	0.000	0.000	0.000	0.000	0.000	0.000
180	A	208	GLY	0	0.095	0.062	51.547	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	LYS	1	0.852	0.936	51.453	0.025	0.025	0.000	0.000	0.000	0.000
182	A	210	PHE	0	0.038	0.016	45.005	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	SER	0	-0.001	-0.016	50.075	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	VAL	0	0.001	0.014	46.269	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	PHE	0	-0.040	-0.026	49.515	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	THR	0	0.099	0.024	50.540	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.000	-0.005	53.169	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	SER	0	-0.035	-0.010	54.917	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.051	-0.006	51.447	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	CYS	0	0.016	0.010	53.298	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.021	-0.002	49.425	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.025	-0.008	51.518	0.001	0.001	0.000	0.000	0.000	0.000
193	A	221	PHE	0	-0.031	-0.025	47.518	0.000	0.000	0.000	0.000	0.000	0.000
194	A	222	ALA	0	-0.103	-0.058	50.920	0.001	0.001	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.043	0.014	47.859	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	224	ARG	1	0.932	0.973	48.876	0.027	0.027	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.703	-0.820	45.111	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	226	GLU	-1	-0.887	-0.929	40.122	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	227	GLY	0	0.003	0.015	43.813	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	252	ASN	0	0.093	0.027	50.830	0.000	0.000	0.000	0.000	0.000	0.000
201	A	253	ALA	0	0.000	0.002	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	LYS	1	0.980	0.993	49.425	0.026	0.026	0.000	0.000	0.000	0.000
203	A	255	THR	0	-0.048	-0.013	48.630	0.001	0.001	0.000	0.000	0.000	0.000
204	A	256	VAL	0	-0.044	-0.005	44.133	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	257	TYR	0	0.046	0.015	43.075	0.002	0.002	0.000	0.000	0.000	0.000
206	A	258	GLY	0	0.041	0.002	41.695	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	259	GLU	-1	-0.872	-0.917	38.795	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	260	ASN	0	0.035	-0.013	41.996	0.002	0.002	0.000	0.000	0.000	0.000
209	A	261	THR	0	-0.123	-0.084	45.138	0.001	0.001	0.000	0.000	0.000	0.000
210	A	262	HIS	0	0.019	0.007	46.851	0.000	0.000	0.000	0.000	0.000	0.000
211	A	263	ARG	1	0.847	0.930	44.558	0.028	0.028	0.000	0.000	0.000	0.000
212	A	264	THR	0	-0.002	-0.004	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	265	PHE	0	-0.023	-0.026	45.031	0.000	0.000	0.000	0.000	0.000	0.000
214	A	266	SER	0	0.008	-0.016	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	267	VAL	0	0.007	0.018	44.232	0.001	0.001	0.000	0.000	0.000	0.000
216	A	268	VAL	0	0.033	0.019	47.316	0.000	0.000	0.000	0.000	0.000	0.000
217	A	269	VAL	0	-0.043	-0.027	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	270	ASP	-1	-0.892	-0.988	42.982	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	271	ASP	-1	-0.809	-0.901	43.911	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	272	CYS	0	-0.120	-0.041	42.682	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	273	SER	0	0.113	0.039	38.704	0.001	0.001	0.000	0.000	0.000	0.000
222	A	274	MET	0	-0.065	-0.031	38.815	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	275	ARG	1	0.863	0.943	38.927	0.040	0.040	0.000	0.000	0.000	0.000
224	A	276	ALA	0	0.030	0.013	39.636	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	277	VAL	0	0.055	0.013	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	278	LEU	0	0.025	0.006	34.618	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	279	ARG	1	0.927	0.975	36.001	0.051	0.051	0.000	0.000	0.000	0.000
228	A	280	ARG	1	0.906	0.964	32.690	0.079	0.079	0.000	0.000	0.000	0.000
229	A	281	LEU	0	0.011	0.007	29.546	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	282	GLN	0	-0.096	-0.054	32.297	0.001	0.001	0.000	0.000	0.000	0.000
231	A	283	VAL	0	0.019	0.016	32.775	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	284	GLY	0	-0.012	0.001	34.632	0.004	0.004	0.000	0.000	0.000	0.000
233	A	285	GLY	0	0.021	-0.006	36.232	0.004	0.004	0.000	0.000	0.000	0.000
234	A	286	GLY	0	0.002	-0.013	35.450	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	287	THR	0	-0.031	-0.006	35.192	0.005	0.005	0.000	0.000	0.000	0.000
236	A	288	LEU	0	-0.051	-0.017	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.925	0.959	31.591	0.072	0.072	0.000	0.000	0.000	0.000
238	A	290	PHE	0	0.019	-0.006	37.681	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	291	PHE	0	0.008	0.007	33.535	0.001	0.001	0.000	0.000	0.000	0.000
240	A	292	LEU	0	-0.036	-0.045	39.207	0.000	0.000	0.000	0.000	0.000	0.000
241	A	293	THR	0	-0.016	0.002	41.237	0.001	0.001	0.000	0.000	0.000	0.000
242	A	294	THR	0	-0.034	-0.008	37.167	0.001	0.001	0.000	0.000	0.000	0.000
243	A	295	PRO	0	-0.010	-0.016	39.925	0.000	0.000	0.000	0.000	0.000	0.000
244	A	296	VAL	0	0.000	0.006	39.605	0.001	0.001	0.000	0.000	0.000	0.000
245	A	297	PRO	0	0.012	0.038	39.831	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	298	SER	0	0.027	0.006	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.018	0.013	38.301	0.001	0.001	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.006	0.008	32.434	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	301	VAL	0	-0.011	-0.003	34.578	0.002	0.002	0.000	0.000	0.000	0.000
250	A	302	THR	0	0.003	-0.004	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	303	ALA	0	0.000	-0.007	30.799	0.005	0.005	0.000	0.000	0.000	0.000
252	A	304	THR	0	-0.020	-0.006	31.480	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	305	GLY	0	0.001	-0.013	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	306	PRO	0	-0.014	-0.008	25.771	0.002	0.002	0.000	0.000	0.000	0.000
255	A	307	ASN	0	0.001	-0.007	22.307	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	308	ALA	0	-0.004	0.014	24.890	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	309	VAL	0	0.043	0.024	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	310	SER	0	-0.022	-0.016	27.841	0.010	0.010	0.000	0.000	0.000	0.000
259	A	311	ALA	0	-0.005	0.011	29.581	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	312	VAL	0	-0.035	-0.035	31.006	0.003	0.003	0.000	0.000	0.000	0.000
261	A	313	PHE	0	0.047	0.025	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	314	LEU	0	-0.001	-0.004	36.062	0.001	0.001	0.000	0.000	0.000	0.000
263	A	315	LEU	0	-0.042	-0.020	39.110	0.001	0.001	0.000	0.000	0.000	0.000
264	A	316	LYS	1	0.958	0.990	42.660	0.033	0.033	0.000	0.000	0.000	0.000
265	A	317	PRO	0	-0.010	-0.007	44.480	0.000	0.000	0.000	0.000	0.000	0.000
266	A	318	GLN	0	-0.045	-0.024	45.973	0.001	0.001	0.000	0.000	0.000	0.000
267	A	319	LYS	1	0.980	0.998	46.092	0.024	0.024	0.000	0.000	0.000	0.000

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