FMO DATABASE

FMODB ID: G5811

Calculation Name: 1UMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UMF

Chain ID: A

ChEMBL ID:

UniProt ID: P56122

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	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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5636312.761884
FMO2-HF: Nuclear repulsion	5494968.522472
FMO2-HF: Total energy	-141344.239412
FMO2-MP2: Total energy	-141753.955034

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.
-6.719	-3.055	6.463	-3.882	-6.245	-0.009

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 : -0.004 / q_NPA : 0.010

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	THR	0	0.003	-0.026	2.355	-2.013	0.278	5.866	-3.415	-4.742	0.004
4	A	4	LEU	0	-0.022	-0.011	2.758	-3.903	-2.530	0.597	-0.467	-1.503	-0.013
5	A	5	GLY	0	0.040	0.029	5.581	0.206	0.206	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.841	0.913	7.869	0.239	0.239	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.043	-0.035	9.997	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.013	0.010	12.664	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.818	0.902	7.108	-0.879	-0.879	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.040	0.029	8.566	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.051	-0.024	6.155	0.533	0.533	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.021	-0.023	6.693	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.011	-0.004	8.232	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.023	0.032	7.771	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.902	-0.942	6.921	-1.347	-1.347	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.005	0.002	10.374	0.138	0.138	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.045	-0.049	13.575	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.049	0.030	17.319	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.825	-0.901	19.439	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	0.005	18.459	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.003	12.200	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.057	0.009	14.163	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.010	12.004	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.019	0.000	10.788	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.005	0.006	11.313	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.781	-0.882	11.365	0.311	0.311	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.014	0.000	13.296	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.026	-0.016	15.236	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.035	0.022	18.026	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.019	0.025	21.370	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.007	0.001	24.249	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.001	0.004	21.836	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.869	0.953	25.772	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.002	-0.014	22.818	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.784	-0.895	25.195	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.005	-0.055	25.607	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.006	0.018	27.097	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.026	-0.011	23.417	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	-0.001	20.422	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.860	-0.934	23.554	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.050	-0.027	26.232	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.749	-0.855	21.428	-0.189	-0.189	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.028	-0.006	20.123	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.960	1.002	22.730	0.107	0.107	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.775	0.838	23.352	0.183	0.183	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.815	0.888	19.039	0.246	0.246	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.079	-0.052	22.147	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.030	-0.004	24.777	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.042	-0.022	26.631	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.987	0.987	29.422	0.147	0.147	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.029	-0.031	32.870	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.006	0.020	36.595	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.031	0.006	32.933	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.017	0.015	34.121	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.012	-0.015	33.230	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.087	0.028	28.292	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.908	0.959	29.662	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.747	0.837	31.218	0.080	0.080	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.801	-0.858	31.201	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.899	-0.936	26.227	-0.153	-0.153	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.824	-0.890	22.125	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.857	0.938	23.976	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.011	-0.008	19.471	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.860	-0.904	21.897	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.005	-0.010	20.939	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.003	-0.006	19.388	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.037	-0.032	18.341	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.037	0.022	19.924	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.030	-0.016	20.860	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.017	-0.009	24.201	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.904	-0.948	27.890	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.863	-0.905	28.417	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.002	-0.011	27.201	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.016	-0.014	22.013	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.008	-0.007	22.900	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.002	0.013	21.187	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.070	-0.034	18.695	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.027	-0.001	14.279	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.023	0.037	16.257	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.017	0.004	15.669	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.026	-0.021	13.899	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	0.013	16.673	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.013	-0.016	17.126	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.001	0.007	19.887	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.022	-0.029	19.569	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.002	-0.017	23.134	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.839	0.895	24.196	0.086	0.086	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.005	0.017	28.070	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.940	0.964	31.018	0.078	0.078	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.037	-0.015	28.427	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.914	0.952	28.358	0.133	0.133	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.854	-0.913	29.388	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.009	0.000	25.608	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ASH	0	-0.087	-0.061	25.010	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.034	-0.030	26.469	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.047	0.040	26.650	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.919	21.576	0.082	0.082	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.005	0.008	22.470	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.029	0.033	23.796	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.002	0.012	18.927	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.833	0.899	18.107	0.208	0.208	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.110	0.043	20.369	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.029	0.020	19.349	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.016	-0.004	16.950	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.012	-0.011	11.950	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.747	-0.838	13.686	-0.206	-0.206	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.078	0.042	15.711	0.029	0.029	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.020	0.005	12.028	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.062	-0.059	8.056	0.139	0.139	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.011	0.002	12.123	0.071	0.071	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.028	-0.025	15.206	0.047	0.047	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.886	0.970	6.049	-1.362	-1.362	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.019	-0.004	5.483	0.440	0.440	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.029	0.044	12.152	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.052	-0.047	13.935	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.947	0.973	15.187	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.867	-0.898	14.788	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.020	0.021	14.191	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.871	0.914	17.956	0.166	0.166	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.086	0.046	19.078	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.001	-0.005	19.808	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.030	0.004	19.083	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.843	0.922	13.265	0.347	0.347	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.062	0.020	11.295	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.038	0.021	12.869	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.006	0.016	13.937	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.910	0.963	14.436	0.311	0.311	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.716	-0.835	8.884	-1.354	-1.354	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.053	-0.041	12.746	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.028	-0.011	15.233	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.038	0.029	11.166	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.827	0.878	8.209	1.554	1.554	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.003	0.005	12.992	0.046	0.046	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.017	0.010	16.397	0.037	0.037	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.006	0.004	13.102	0.038	0.038	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.026	0.010	15.040	0.027	0.027	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.031	-0.007	16.675	0.026	0.026	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.056	0.006	17.153	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.015	0.006	15.855	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.800	0.871	17.973	0.196	0.196	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.066	0.021	21.334	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.017	0.013	18.241	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.028	-0.019	19.518	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.862	0.923	22.952	0.086	0.086	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.922	-0.958	25.905	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.039	-0.011	23.376	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.048	-0.019	27.540	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.033	-0.013	23.376	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.006	-0.007	24.608	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.032	0.004	19.551	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.759	-0.841	23.042	-0.124	-0.124	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.075	-0.074	22.414	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.091	0.041	24.558	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.041	-0.016	25.596	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.001	-0.003	27.076	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.821	-0.899	28.479	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.033	0.006	28.387	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.007	-0.009	29.700	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.023	0.005	30.819	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.033	-0.015	32.373	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.834	0.900	31.222	0.122	0.122	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.012	0.001	32.672	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.767	0.880	34.562	0.080	0.080	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.063	-0.033	36.454	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.008	-0.027	31.055	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.805	-0.873	33.527	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.051	-0.005	26.604	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.037	-0.033	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.027	-0.016	33.660	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.059	0.027	29.277	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.088	-0.057	27.658	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.823	0.911	30.640	0.094	0.094	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.008	0.010	32.188	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.842	-0.930	31.705	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.090	-0.048	29.910	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.046	-0.019	24.965	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.039	0.023	29.239	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.047	-0.014	27.925	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.708	-0.867	32.161	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.886	-0.941	35.748	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.858	-0.903	38.553	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.067	-0.039	36.426	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.749	-0.824	35.083	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.773	-0.889	36.411	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.009	0.019	38.521	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.030	-0.028	32.297	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.791	0.869	34.397	0.098	0.098	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.012	-0.017	35.890	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.006	0.005	34.181	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.002	0.001	30.850	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.008	-0.003	33.248	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.034	-0.021	36.290	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.018	31.348	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.001	-0.008	32.151	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.836	0.920	33.850	0.085	0.085	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.002	0.008	34.971	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.001	0.006	33.269	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.832	-0.922	30.448	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.110	-0.062	25.735	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.003	-0.001	27.711	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.039	0.030	25.233	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.032	-0.005	24.980	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.042	-0.009	24.272	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.022	0.020	22.056	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.024	-0.005	23.769	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.017	-0.028	19.561	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.775	0.869	22.759	0.131	0.131	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.018	0.006	21.719	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.841	0.901	23.856	0.120	0.120	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.050	0.022	26.984	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.038	-0.024	27.847	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.934	0.983	30.991	0.060	0.060	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.069	0.011	33.983	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.020	-0.010	34.388	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.030	-0.003	33.648	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.805	0.889	31.441	0.070	0.070	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.012	0.003	24.538	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.026	0.003	25.231	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.019	0.030	25.593	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.016	-0.007	24.426	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.028	-0.001	20.259	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.052	0.004	17.606	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.001	-0.003	15.654	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.024	0.007	16.520	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.013	-0.025	18.503	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.007	-0.009	13.414	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.014	-0.004	12.392	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.864	0.969	13.580	0.160	0.160	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.053	0.024	15.028	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.816	-0.911	16.334	-0.238	-0.238	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.014	-0.015	14.107	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.816	0.882	7.801	0.648	0.648	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.021	0.019	12.114	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.003	14.082	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.847	-0.902	7.466	-1.012	-1.012	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.004	-0.002	9.479	-0.163	-0.163	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.041	-0.008	10.517	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	238	MET	0	0.011	0.003	12.136	0.025	0.025	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.012	0.016	8.961	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.005	-0.002	9.684	-0.205	-0.205	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.060	-0.047	12.350	0.149	0.149	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.042	0.009	13.753	0.047	0.047	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.000	0.031	15.119	0.066	0.066	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.815	0.879	15.213	0.381	0.381	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.031	0.033	18.351	0.020	0.020	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.002	-0.003	15.948	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.810	-0.881	19.368	-0.163	-0.163	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.035	0.007	19.116	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.075	0.035	23.120	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.736	0.869	26.816	0.101	0.101	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.013	25.498	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.036	0.008	25.587	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.808	-0.879	27.662	-0.097	-0.097	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.022	-0.032	28.141	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.096	-0.050	29.394	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.031	-0.013	31.283	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.054	-0.012	34.074	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.879	0.917	35.205	0.060	0.060	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.065	0.022	35.902	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.018	-0.021	36.966	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.843	-0.893	37.919	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.014	0.007	27.991	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.015	-0.003	33.838	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.744	-0.812	31.590	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.008	0.011	34.783	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.012	-0.003	34.889	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.834	-0.924	38.070	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.054	-0.022	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.923	0.958	38.924	0.047	0.047	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.012	0.002	35.387	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.012	-0.014	31.153	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.018	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.087	-0.069	35.034	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.013	-0.009	28.458	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.872	0.939	30.128	0.070	0.070	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.022	-0.034	27.505	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.008	-0.002	25.797	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.018	24.741	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.063	-0.033	20.599	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.049	0.023	23.960	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.016	0.006	24.356	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.008	0.003	20.138	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.026	-0.003	19.586	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.013	-0.014	21.995	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.019	-0.001	23.858	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.029	0.030	27.257	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.795	-0.871	29.060	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.835	-0.923	27.438	-0.121	-0.121	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.013	0.007	20.834	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.039	-0.016	24.287	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.030	0.007	18.748	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.883	0.956	22.149	0.170	0.170	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.004	-0.009	17.869	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.011	-0.010	20.545	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.016	-0.022	18.117	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.859	0.934	17.291	0.357	0.357	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.043	0.023	22.263	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.018	-0.028	21.703	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.028	-0.021	18.491	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.060	-0.024	21.731	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.055	0.046	24.205	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.050	-0.017	27.955	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.015	-0.009	30.355	0.011	0.011	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.032	-0.010	30.362	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.015	-0.014	26.176	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.830	0.880	29.471	0.050	0.050	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.030	-0.032	23.911	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.030	0.011	23.791	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.753	-0.891	24.770	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.083	-0.048	21.359	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.096	-0.059	23.765	0.019	0.019	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.005	0.015	26.339	0.006	0.006	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.058	-0.033	27.242	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.786	-0.866	29.154	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.085	-0.030	28.363	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.886	-0.947	29.955	-0.070	-0.070	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.030	-0.002	25.789	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.039	0.018	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.000	-0.004	24.270	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.927	0.987	28.369	0.076	0.076	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.019	-0.003	29.927	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	ARG	0	0.034	0.020	30.241	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.019	-0.018	25.401	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.846	-0.936	23.539	-0.229	-0.229	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.037	0.034	25.447	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.035	-0.025	25.748	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.020	0.012	19.005	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.017	0.017	21.759	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.009	0.014	22.887	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.866	0.939	20.416	0.285	0.285	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.011	0.008	18.692	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.010	0.000	18.776	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.087	0.048	20.206	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.021	-0.001	14.459	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	335	CYS	0	-0.025	-0.023	15.571	-0.052	-0.052	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.757	-0.814	16.832	-0.207	-0.207	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.040	-0.025	15.926	0.031	0.031	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.016	-0.011	10.546	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.000	0.003	13.777	0.006	0.006	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.008	-0.021	16.464	0.028	0.028	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.026	0.002	11.310	0.026	0.026	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.019	-0.009	11.516	0.041	0.041	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.001	-0.002	13.703	0.038	0.038	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.041	0.017	16.324	0.028	0.028	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.750	-0.865	11.702	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.042	-0.016	13.345	0.038	0.038	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.024	-0.013	16.955	0.019	0.019	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.003	0.006	16.516	0.013	0.013	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.020	-0.010	13.481	0.012	0.012	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.024	0.035	17.998	0.013	0.013	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.001	0.012	21.291	0.004	0.004	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.057	-0.042	19.461	0.007	0.007	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.058	-0.042	22.438	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.823	0.911	24.060	0.031	0.031	0.000	0.000	0.000	0.000
355	A	355	ILE	0	0.034	0.012	27.619	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.811	-0.902	29.576	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.030	0.024	25.797	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.035	0.017	24.885	0.003	0.003	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.902	0.957	28.715	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.055	0.020	31.755	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	ILE	0	-0.017	-0.005	26.468	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.036	-0.018	25.069	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.057	-0.027	31.532	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.947	-0.969	34.678	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.100	-0.043	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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