FMO DATABASE

FMODB ID: G5L81

Calculation Name: 2CMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CMG

Chain ID: A

ChEMBL ID:

UniProt ID: O25503

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3832497.095963
FMO2-HF: Nuclear repulsion	3725856.620373
FMO2-HF: Total energy	-106640.475589
FMO2-MP2: Total energy	-106952.679434

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.
-9.342	-3.641	6.291	-4.603	-7.389	-0.024

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 : 0.021 / q_NPA : 0.016

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	ILE	0	-0.033	-0.003	3.872	-0.372	2.180	-0.019	-1.427	-1.105	0.005
4	A	4	THR	0	-0.018	-0.028	6.837	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.007	-0.004	10.264	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.826	-0.896	13.624	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.068	-0.032	16.713	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.044	0.009	19.803	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.071	0.040	19.898	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.032	-0.022	20.146	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.000	0.012	18.700	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.810	0.891	14.016	0.220	0.220	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.861	0.935	13.681	0.577	0.577	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.766	-0.867	8.531	-0.826	-0.826	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.013	0.016	8.659	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.026	0.001	3.894	-0.163	0.077	0.000	-0.073	-0.167	0.000
17	A	17	ILE	0	-0.080	-0.038	2.404	1.177	1.587	2.263	-0.785	-1.889	-0.003
18	A	18	GLU	-1	-0.811	-0.893	2.619	-8.841	-6.590	0.778	-1.453	-1.576	-0.016
19	A	19	ALA	0	0.016	0.002	2.404	-2.447	-1.863	3.250	-1.463	-2.371	-0.010
20	A	20	LYS	1	0.773	0.875	3.388	-1.270	-1.606	0.019	0.598	-0.281	0.000
21	A	21	LEU	0	-0.082	-0.038	6.096	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.019	0.009	9.109	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.813	-0.878	10.985	1.214	1.214	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.006	0.011	12.957	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.830	0.880	11.817	-0.836	-0.836	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.039	-0.054	18.529	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.914	-0.959	21.935	0.233	0.233	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.027	-0.010	23.854	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.041	-0.010	20.534	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.037	-0.014	13.748	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.009	0.011	15.032	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.786	-0.868	9.271	1.190	1.190	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.002	0.000	11.191	-0.190	-0.190	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.054	0.009	5.133	0.242	0.242	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.906	0.965	6.668	0.822	0.822	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.015	0.005	6.744	-0.628	-0.628	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.847	0.894	9.165	2.036	2.036	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.890	-0.930	10.817	-1.541	-1.541	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.007	-0.029	12.092	0.222	0.222	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.029	0.036	13.241	0.154	0.154	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.869	-0.942	11.062	-0.566	-0.566	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.018	0.000	9.447	0.046	0.046	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.003	0.011	11.345	0.107	0.107	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.022	-0.011	9.471	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.034	0.016	12.906	0.110	0.110	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.014	-0.016	16.323	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.856	0.920	9.216	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.009	0.017	15.370	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	-0.019	11.134	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	0.006	15.031	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.018	-0.008	13.409	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.891	0.940	15.432	0.384	0.384	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.006	16.441	0.089	0.089	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.013	-0.026	17.212	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.001	0.019	18.784	0.028	0.028	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.036	0.033	22.115	0.029	0.029	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.020	-0.006	22.841	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.807	-0.863	23.273	-0.199	-0.199	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.046	0.015	25.816	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.754	-0.889	27.728	-0.188	-0.188	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.052	-0.018	29.191	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.007	-0.005	27.756	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.027	0.013	31.431	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.017	0.022	33.236	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.029	0.020	34.726	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.014	-0.006	36.352	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.015	-0.009	37.639	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.026	-0.016	39.280	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.044	0.006	40.640	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.873	0.935	42.660	0.059	0.059	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.915	0.955	44.851	0.057	0.057	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.862	-0.934	46.133	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.020	0.008	39.886	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.736	0.870	43.463	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.783	-0.872	42.223	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.034	-0.008	36.234	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.019	0.027	35.901	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.025	-0.014	29.994	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.015	0.011	31.517	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.790	-0.871	28.813	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.008	-0.007	25.189	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.012	-0.001	22.438	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.849	-0.924	24.121	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.052	0.027	24.997	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.818	-0.887	24.054	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.011	-0.009	27.025	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.023	0.011	29.317	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.005	0.001	29.423	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.013	-0.014	28.861	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.001	-0.002	32.436	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.016	-0.005	33.640	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.795	0.913	32.368	0.151	0.151	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.043	-0.039	37.163	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.857	-0.913	40.332	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.021	-0.041	38.898	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.009	0.003	40.112	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.043	-0.019	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.675	-0.797	36.672	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.043	-0.041	27.240	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.021	0.008	32.873	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.028	-0.031	26.529	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.066	0.043	29.659	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.814	-0.872	23.698	0.152	0.152	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.733	-0.874	25.315	0.063	0.063	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.887	0.956	21.851	-0.251	-0.251	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.026	-0.008	19.644	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.009	0.005	21.037	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.785	-0.898	23.269	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.023	-0.012	18.175	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.053	-0.030	17.398	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.007	0.020	20.053	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.024	0.006	17.587	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.083	-0.045	14.819	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.053	0.014	18.485	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.017	-0.016	21.409	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	HIS	1	0.853	0.912	23.438	0.173	0.173	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.004	0.009	24.058	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.010	0.001	23.719	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.873	-0.935	28.480	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.050	-0.024	29.183	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.807	0.882	27.594	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.052	-0.025	31.073	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.018	0.011	34.086	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.917	0.943	36.333	0.047	0.047	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.050	-0.009	38.992	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.034	0.006	30.945	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.021	0.003	36.536	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.066	-0.039	30.617	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.031	33.643	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.824	0.896	31.620	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.083	-0.060	33.149	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.027	-0.012	35.856	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.026	-0.014	38.492	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.826	-0.901	37.085	0.032	0.032	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.035	-0.006	37.594	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.916	-0.952	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.036	-0.025	44.761	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.781	0.880	41.497	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.830	0.894	45.010	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.017	-0.038	40.440	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.851	-0.915	42.633	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.014	-0.006	37.841	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.029	0.019	36.219	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.021	0.004	31.757	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.016	-0.003	31.167	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.044	-0.024	26.270	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.003	-0.003	26.118	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.817	-0.908	27.745	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.045	-0.011	29.884	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.806	-0.911	32.983	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.021	-0.018	35.343	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.004	0.010	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.803	0.878	32.725	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.016	-0.012	36.527	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.880	-0.948	38.833	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.005	0.000	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.005	-0.001	35.298	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.902	0.977	39.991	0.025	0.025	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.847	0.916	42.789	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.003	0.015	41.882	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.030	0.006	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.848	0.906	44.118	0.041	0.041	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.804	-0.893	46.919	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.862	-0.939	48.137	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.004	0.018	44.351	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.026	-0.025	39.321	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.013	-0.009	35.451	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.007	-0.005	32.674	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.020	0.000	32.087	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.014	0.005	25.786	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.004	-0.007	28.570	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.869	0.921	24.136	0.096	0.096	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.045	0.032	25.762	0.014	0.014	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.009	-0.011	27.701	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.057	-0.025	27.373	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.019	-0.017	24.092	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.761	-0.855	25.261	-0.120	-0.120	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.042	0.021	29.422	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.027	0.011	33.087	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.045	-0.010	30.243	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.057	0.034	31.342	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.005	-0.004	33.606	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.006	0.001	34.413	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.029	0.018	33.517	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.026	-0.003	35.673	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.868	0.938	38.375	0.041	0.041	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.046	-0.023	36.218	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.018	0.017	36.095	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.023	0.008	40.417	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.033	-0.015	43.321	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.027	-0.009	42.831	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.007	0.008	40.828	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.035	-0.012	45.202	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.036	-0.011	43.163	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.042	0.012	40.729	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.037	-0.003	39.320	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.035	0.023	34.699	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.012	-0.013	32.065	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.009	-0.011	29.051	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.060	0.031	26.676	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.016	0.011	27.754	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.043	0.021	26.553	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.942	0.984	19.948	0.300	0.300	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.003	-0.015	21.002	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.021	-0.003	16.691	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.041	-0.013	18.347	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.028	-0.018	20.730	0.025	0.025	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.847	0.909	22.606	0.201	0.201	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.013	0.007	24.731	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.064	-0.054	25.729	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.016	-0.008	31.133	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.021	0.004	34.794	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.019	-0.004	37.539	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.017	-0.030	40.508	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.034	0.008	43.806	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.811	0.891	47.021	0.058	0.058	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.021	0.005	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	HIS	0	0.063	0.034	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.046	0.033	39.906	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	-0.016	40.595	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.870	0.947	43.992	0.069	0.069	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.776	-0.872	45.611	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.050	-0.014	40.832	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.019	-0.009	44.639	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.032	0.007	43.870	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.029	0.005	43.990	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.803	0.912	42.316	0.076	0.076	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.001	-0.013	38.611	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.902	-0.942	39.961	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.008	0.012	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.031	0.010	36.478	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.005	-0.010	37.221	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.030	-0.023	33.929	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.090	-0.026	32.076	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.877	0.915	25.004	0.265	0.265	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.097	-0.057	27.968	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.001	-0.019	30.112	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.048	0.022	32.994	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.732	-0.859	36.382	-0.111	-0.111	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.887	-0.931	37.434	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.060	-0.038	31.312	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.001	0.000	34.683	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.844	0.886	36.547	0.115	0.115	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.019	-0.009	35.087	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.006	0.007	33.279	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.005	-0.007	34.244	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.037	-0.002	36.162	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.030	0.014	35.584	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.007	0.015	34.794	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LYS	1	1.008	0.986	37.912	0.092	0.092	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.032	0.008	35.691	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.013	0.006	33.790	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.072	-0.037	38.489	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.828	-0.893	41.723	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.022	-0.012	38.032	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.013	-0.001	34.863	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.845	0.918	41.098	0.064	0.064	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.920	-0.946	44.879	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.104	-0.075	41.160	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.011	0.005	39.489	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.834	0.934	42.818	0.048	0.048	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.029	-0.002	44.881	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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