FMO DATABASE

FMODB ID: 72RVK

Calculation Name: 3JYM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JYM

Chain ID: A

ChEMBL ID:

UniProt ID: Q43207

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	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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3779967.062552
FMO2-HF: Nuclear repulsion	3664444.219301
FMO2-HF: Total energy	-115522.843251
FMO2-MP2: Total energy	-115864.621557

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:33:GLY)

Summations of interaction energy for fragment #1(A:33:GLY)

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.
-7.18	-4.853	7.557	-5.935	-3.948	-0.019

Interaction energy analysis for fragmet #1(A:33:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.035

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	35	GLU	-1	-0.912	-0.937	3.831	-2.266	0.018	-0.014	-1.330	-0.940	0.000
4	A	36	ASN	0	-0.038	-0.016	7.449	0.380	0.380	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.929	-0.951	10.668	-0.549	-0.549	0.000	0.000	0.000	0.000
6	A	54	TRP	0	-0.044	-0.064	22.975	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.859	-0.921	22.792	-0.384	-0.384	0.000	0.000	0.000	0.000
8	A	56	THR	0	-0.039	-0.039	17.835	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	57	PRO	0	0.005	0.022	17.451	0.044	0.044	0.000	0.000	0.000	0.000
10	A	58	GLU	-1	-0.893	-0.922	18.036	-0.424	-0.424	0.000	0.000	0.000	0.000
11	A	59	VAL	0	0.007	-0.038	16.365	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	60	GLY	0	-0.025	-0.002	18.144	0.040	0.040	0.000	0.000	0.000	0.000
13	A	61	ASP	-1	-0.748	-0.842	20.123	-0.290	-0.290	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.871	-0.944	20.636	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	63	VAL	0	0.007	0.019	16.997	0.010	0.010	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.857	-0.917	20.413	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	65	VAL	0	0.019	0.007	15.958	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	66	HIS	0	0.031	0.023	18.937	0.055	0.055	0.000	0.000	0.000	0.000
19	A	67	TYR	0	0.000	0.006	14.307	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	68	THR	0	-0.011	-0.002	13.966	0.038	0.038	0.000	0.000	0.000	0.000
21	A	87	PHE	0	-0.004	-0.015	19.615	0.008	0.008	0.000	0.000	0.000	0.000
22	A	88	LYS	1	0.828	0.882	19.463	0.185	0.185	0.000	0.000	0.000	0.000
23	A	89	PHE	0	-0.088	-0.010	14.498	0.053	0.053	0.000	0.000	0.000	0.000
24	A	90	LYS	1	0.921	0.961	20.165	0.134	0.134	0.000	0.000	0.000	0.000
25	A	91	LEU	0	0.012	0.002	14.017	0.015	0.015	0.000	0.000	0.000	0.000
26	A	92	GLY	0	0.007	0.005	14.037	0.018	0.018	0.000	0.000	0.000	0.000
27	A	93	GLN	0	-0.060	-0.017	15.005	0.019	0.019	0.000	0.000	0.000	0.000
28	A	94	GLY	0	-0.035	-0.030	16.127	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	95	GLN	0	-0.009	-0.012	17.383	0.039	0.039	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.057	0.062	12.696	0.040	0.040	0.000	0.000	0.000	0.000
31	A	97	ILE	0	0.026	0.002	10.298	0.024	0.024	0.000	0.000	0.000	0.000
32	A	98	LYS	1	0.937	0.960	10.168	0.236	0.236	0.000	0.000	0.000	0.000
33	A	99	GLY	0	0.008	0.009	6.903	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	100	TRP	0	0.069	0.018	7.344	-0.346	-0.346	0.000	0.000	0.000	0.000
35	A	101	ASP	-1	-0.732	-0.870	8.262	-0.650	-0.650	0.000	0.000	0.000	0.000
36	A	102	GLN	0	-0.134	-0.078	7.367	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	103	GLY	0	0.025	0.009	8.910	-0.295	-0.295	0.000	0.000	0.000	0.000
38	A	104	ILE	0	0.043	0.024	9.661	0.139	0.139	0.000	0.000	0.000	0.000
39	A	105	LYS	1	0.871	0.934	10.503	1.483	1.483	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.025	0.007	11.695	0.055	0.055	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.025	0.028	13.312	0.032	0.032	0.000	0.000	0.000	0.000
42	A	108	LYS	1	0.892	0.963	15.779	0.547	0.547	0.000	0.000	0.000	0.000
43	A	109	LYS	1	0.839	0.891	19.186	0.276	0.276	0.000	0.000	0.000	0.000
44	A	110	GLY	0	-0.033	-0.016	20.862	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.878	-0.926	16.497	-0.668	-0.668	0.000	0.000	0.000	0.000
46	A	112	ASN	0	0.007	-0.012	16.198	0.049	0.049	0.000	0.000	0.000	0.000
47	A	113	ALA	0	0.018	0.023	11.565	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	114	LEU	0	0.011	0.011	9.860	0.139	0.139	0.000	0.000	0.000	0.000
49	A	115	PHE	0	0.004	-0.005	6.438	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.024	-0.036	4.657	0.626	0.729	-0.001	-0.032	-0.070	0.000
51	A	117	ILE	0	-0.004	-0.016	2.441	-2.626	-1.803	2.301	-1.835	-1.288	-0.016
52	A	118	PRO	0	0.004	0.016	2.045	-1.901	-2.784	5.271	-2.738	-1.650	-0.003
53	A	138	LEU	0	-0.034	-0.022	6.810	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	139	GLN	0	-0.047	-0.031	6.759	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	140	PHE	0	-0.030	-0.019	8.087	0.127	0.127	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.859	-0.908	10.664	-0.529	-0.529	0.000	0.000	0.000	0.000
57	A	142	VAL	0	-0.052	-0.031	11.717	0.080	0.080	0.000	0.000	0.000	0.000
58	A	143	GLU	-1	-0.820	-0.915	14.321	-0.309	-0.309	0.000	0.000	0.000	0.000
59	A	144	LEU	0	-0.044	-0.029	16.842	0.034	0.034	0.000	0.000	0.000	0.000
60	A	145	LEU	0	0.027	0.029	18.376	0.027	0.027	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.102	-0.065	22.055	0.002	0.002	0.000	0.000	0.000	0.000
62	A	147	TRP	0	0.060	0.017	21.405	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.009	0.016	23.451	0.028	0.028	0.000	0.000	0.000	0.000
64	A	149	SER	0	0.006	0.000	24.234	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	150	VAL	0	-0.026	-0.019	24.725	0.030	0.030	0.000	0.000	0.000	0.000
66	A	151	ARG	1	0.784	0.853	23.430	0.284	0.284	0.000	0.000	0.000	0.000
67	A	152	ASP	-1	-0.718	-0.855	27.357	-0.128	-0.128	0.000	0.000	0.000	0.000
68	A	153	ILE	0	-0.029	-0.011	28.911	0.001	0.001	0.000	0.000	0.000	0.000
69	A	154	ALA	0	-0.057	-0.022	32.047	0.004	0.004	0.000	0.000	0.000	0.000
70	A	155	LYS	1	0.865	0.942	29.821	0.135	0.135	0.000	0.000	0.000	0.000
71	A	156	ASP	-1	-0.855	-0.933	30.779	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	157	GLY	0	0.006	0.011	29.815	0.008	0.008	0.000	0.000	0.000	0.000
73	A	158	GLY	0	-0.068	-0.035	30.459	0.007	0.007	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.022	-0.024	32.971	0.007	0.007	0.000	0.000	0.000	0.000
75	A	160	PHE	0	0.011	0.025	26.480	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	161	LYS	1	0.781	0.871	30.750	0.172	0.172	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.857	0.928	27.971	0.146	0.146	0.000	0.000	0.000	0.000
78	A	163	ILE	0	-0.006	0.006	29.401	0.014	0.014	0.000	0.000	0.000	0.000
79	A	164	LEU	0	0.010	0.007	29.928	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.790	0.880	32.265	0.139	0.139	0.000	0.000	0.000	0.000
81	A	166	GLU	-1	-0.864	-0.919	28.943	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	167	GLY	0	-0.008	-0.016	33.363	0.010	0.010	0.000	0.000	0.000	0.000
83	A	168	ASP	-1	-0.877	-0.950	35.671	-0.136	-0.136	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.784	0.889	37.278	0.129	0.129	0.000	0.000	0.000	0.000
85	A	170	TRP	0	0.047	0.001	32.001	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	171	GLU	-1	-0.917	-0.950	36.904	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	172	ASN	0	0.005	0.008	35.400	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	173	PRO	0	0.000	0.021	39.609	0.002	0.002	0.000	0.000	0.000	0.000
89	A	174	LYS	1	0.930	0.951	42.096	0.104	0.104	0.000	0.000	0.000	0.000
90	A	175	ASP	-1	-0.791	-0.913	44.336	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	176	PRO	0	-0.032	-0.026	46.423	0.003	0.003	0.000	0.000	0.000	0.000
92	A	177	ASP	-1	-0.769	-0.857	46.055	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	178	GLU	-1	-0.744	-0.839	48.746	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	179	VAL	0	-0.021	-0.025	44.567	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	180	PHE	0	0.012	0.016	46.994	0.004	0.004	0.000	0.000	0.000	0.000
96	A	181	VAL	0	-0.029	-0.023	44.119	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	182	LYS	1	0.900	0.954	44.345	0.081	0.081	0.000	0.000	0.000	0.000
98	A	183	TYR	0	-0.008	-0.053	42.884	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	184	GLU	-1	-0.806	-0.893	42.413	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	185	ALA	0	-0.017	-0.003	41.921	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	186	ARG	1	0.795	0.857	38.029	0.082	0.082	0.000	0.000	0.000	0.000
102	A	187	LEU	0	0.017	0.000	41.339	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	188	GLU	-1	-0.871	-0.931	35.797	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	189	ASP	-1	-0.894	-0.916	38.194	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	190	GLY	0	-0.041	-0.015	40.718	0.002	0.002	0.000	0.000	0.000	0.000
106	A	191	THR	0	-0.042	-0.036	41.446	0.000	0.000	0.000	0.000	0.000	0.000
107	A	192	VAL	0	-0.012	-0.007	44.799	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	193	VAL	0	0.021	0.006	45.352	0.003	0.003	0.000	0.000	0.000	0.000
109	A	194	SER	0	0.008	0.012	46.828	0.002	0.002	0.000	0.000	0.000	0.000
110	A	195	LYS	1	0.875	0.935	46.111	0.062	0.062	0.000	0.000	0.000	0.000
111	A	196	SER	0	-0.012	0.000	47.182	0.003	0.003	0.000	0.000	0.000	0.000
112	A	197	GLU	-1	-0.885	-0.949	47.507	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	198	GLY	0	0.022	0.005	48.929	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	199	VAL	0	-0.075	-0.024	48.834	0.004	0.004	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.810	-0.899	49.247	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	201	PHE	0	-0.018	-0.004	44.796	0.002	0.002	0.000	0.000	0.000	0.000
117	A	202	THR	0	0.019	0.001	49.660	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	203	VAL	0	-0.047	-0.024	43.964	0.000	0.000	0.000	0.000	0.000	0.000
119	A	204	LYS	1	0.877	0.934	46.813	0.070	0.070	0.000	0.000	0.000	0.000
120	A	205	ASP	-1	-0.900	-0.935	48.283	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	206	GLY	0	-0.054	-0.013	47.052	0.001	0.001	0.000	0.000	0.000	0.000
122	A	207	HIS	0	0.045	0.009	47.055	0.002	0.002	0.000	0.000	0.000	0.000
123	A	208	LEU	0	-0.027	0.010	44.267	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	209	CYS	0	-0.067	-0.028	42.322	0.002	0.002	0.000	0.000	0.000	0.000
125	A	210	PRO	0	0.024	0.009	42.290	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	211	ALA	0	-0.003	-0.013	38.869	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	212	LEU	0	0.007	0.025	39.766	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	213	ALA	0	0.070	0.036	41.324	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	214	LYS	1	0.872	0.943	37.236	0.092	0.092	0.000	0.000	0.000	0.000
130	A	215	ALA	0	0.016	0.002	36.703	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	216	VAL	0	0.059	0.009	37.342	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	217	LYS	1	0.826	0.934	39.285	0.091	0.091	0.000	0.000	0.000	0.000
133	A	218	THR	0	-0.097	-0.062	33.910	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	219	MET	0	-0.089	-0.013	34.764	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	220	LYS	1	0.935	0.978	33.178	0.174	0.174	0.000	0.000	0.000	0.000
136	A	221	LYS	1	0.925	0.961	37.618	0.109	0.109	0.000	0.000	0.000	0.000
137	A	222	GLY	0	0.029	0.024	39.452	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	223	GLU	-1	-0.751	-0.866	33.903	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	224	LYS	1	0.787	0.874	35.867	0.115	0.115	0.000	0.000	0.000	0.000
140	A	225	VAL	0	-0.004	-0.015	33.598	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	226	LEU	0	0.029	0.025	32.441	0.009	0.009	0.000	0.000	0.000	0.000
142	A	227	LEU	0	-0.037	-0.019	33.236	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	228	ALA	0	-0.002	0.007	32.065	0.008	0.008	0.000	0.000	0.000	0.000
144	A	229	VAL	0	-0.015	-0.023	34.092	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	230	LYS	1	0.994	1.000	33.368	0.076	0.076	0.000	0.000	0.000	0.000
146	A	231	PRO	0	0.080	0.031	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	232	GLN	0	-0.043	-0.017	36.616	0.004	0.004	0.000	0.000	0.000	0.000
148	A	233	TYR	0	-0.044	-0.053	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	234	GLY	0	0.055	0.032	40.729	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	235	PHE	0	0.032	-0.016	42.584	0.000	0.000	0.000	0.000	0.000	0.000
151	A	236	GLY	0	-0.019	0.013	44.257	0.003	0.003	0.000	0.000	0.000	0.000
152	A	237	GLU	-1	-0.906	-0.961	45.261	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	238	MET	0	0.041	0.005	47.467	0.002	0.002	0.000	0.000	0.000	0.000
154	A	239	GLY	0	-0.030	0.007	47.865	0.001	0.001	0.000	0.000	0.000	0.000
155	A	240	ARG	1	0.837	0.895	48.832	0.047	0.047	0.000	0.000	0.000	0.000
156	A	241	PRO	0	0.029	0.030	51.028	0.001	0.001	0.000	0.000	0.000	0.000
157	A	242	ALA	0	-0.027	-0.012	53.705	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	243	ALA	0	0.025	-0.004	54.876	0.001	0.001	0.000	0.000	0.000	0.000
159	A	244	GLY	0	0.035	0.030	56.513	0.002	0.002	0.000	0.000	0.000	0.000
160	A	245	GLU	-1	-0.971	-1.002	53.579	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	246	GLY	0	-0.127	-0.054	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	247	GLY	0	0.112	0.076	49.864	0.001	0.001	0.000	0.000	0.000	0.000
163	A	248	ALA	0	0.003	-0.012	50.615	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	249	VAL	0	-0.033	-0.020	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	250	PRO	0	-0.004	-0.008	45.922	0.001	0.001	0.000	0.000	0.000	0.000
166	A	251	PRO	0	0.006	0.009	46.049	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	252	ASN	0	-0.058	-0.045	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	253	ALA	0	-0.008	0.017	41.726	0.000	0.000	0.000	0.000	0.000	0.000
169	A	254	SER	0	-0.043	-0.058	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	255	LEU	0	-0.056	-0.023	38.512	0.003	0.003	0.000	0.000	0.000	0.000
171	A	256	VAL	0	0.010	0.010	35.684	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	257	ILE	0	-0.020	-0.023	37.546	0.005	0.005	0.000	0.000	0.000	0.000
173	A	258	ASP	-1	-0.800	-0.845	37.660	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	259	LEU	0	-0.009	0.004	38.449	0.006	0.006	0.000	0.000	0.000	0.000
175	A	260	GLU	-1	-0.838	-0.904	38.838	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.006	0.016	40.052	0.007	0.007	0.000	0.000	0.000	0.000
177	A	262	VAL	0	-0.013	-0.003	41.850	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	263	SER	0	-0.016	-0.028	44.442	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	264	TRP	0	-0.010	-0.008	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.845	0.929	47.605	0.068	0.068	0.000	0.000	0.000	0.000
181	A	266	THR	0	0.010	-0.004	48.123	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	VAL	0	-0.007	0.016	49.726	0.003	0.003	0.000	0.000	0.000	0.000
183	A	268	THR	0	-0.062	-0.040	50.560	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.898	-0.948	51.960	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	270	ILE	0	0.021	-0.005	54.525	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	271	GLY	0	0.035	0.012	57.344	0.002	0.002	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.986	-0.997	57.708	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	273	ASP	-1	-0.778	-0.893	57.567	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	274	LYS	1	0.817	0.949	51.246	0.069	0.069	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.836	0.904	56.903	0.045	0.045	0.000	0.000	0.000	0.000
191	A	276	ILE	0	-0.010	0.032	59.340	0.001	0.001	0.000	0.000	0.000	0.000
192	A	277	LEU	0	-0.004	-0.004	54.865	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	278	LYS	1	0.859	0.925	55.323	0.070	0.070	0.000	0.000	0.000	0.000
194	A	279	LYS	1	0.829	0.904	53.544	0.060	0.060	0.000	0.000	0.000	0.000
195	A	280	VAL	0	0.029	0.011	52.419	0.002	0.002	0.000	0.000	0.000	0.000
196	A	281	LEU	0	-0.070	-0.035	53.521	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.912	0.951	54.894	0.064	0.064	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.878	-0.946	49.559	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.011	0.003	53.733	0.001	0.001	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.882	-0.931	53.759	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	286	GLY	0	0.029	-0.021	52.376	0.001	0.001	0.000	0.000	0.000	0.000
202	A	287	TYR	0	-0.078	-0.059	51.805	0.001	0.001	0.000	0.000	0.000	0.000
203	A	288	GLU	-1	-0.858	-0.924	53.062	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.859	0.954	52.238	0.075	0.075	0.000	0.000	0.000	0.000
205	A	290	PRO	0	0.061	0.056	58.507	0.000	0.000	0.000	0.000	0.000	0.000
206	A	291	ASN	0	-0.010	-0.013	60.978	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	292	GLU	-1	-0.874	-0.931	62.787	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.017	-0.007	65.476	0.000	0.000	0.000	0.000	0.000	0.000
209	A	294	ALA	0	-0.058	-0.040	65.353	0.001	0.001	0.000	0.000	0.000	0.000
210	A	295	VAL	0	0.017	0.030	67.450	0.001	0.001	0.000	0.000	0.000	0.000
211	A	296	VAL	0	-0.029	-0.012	65.330	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	297	THR	0	0.060	0.015	67.589	0.001	0.001	0.000	0.000	0.000	0.000
213	A	298	VAL	0	-0.007	-0.006	65.465	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	299	LYS	1	0.801	0.915	66.917	0.050	0.050	0.000	0.000	0.000	0.000
215	A	300	ILE	0	-0.037	-0.025	66.853	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	301	THR	0	0.004	-0.003	66.973	0.002	0.002	0.000	0.000	0.000	0.000
217	A	302	GLY	0	-0.012	0.018	67.497	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.902	0.936	65.493	0.048	0.048	0.000	0.000	0.000	0.000
219	A	304	LEU	0	0.048	0.027	68.274	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	305	GLN	0	-0.004	-0.020	63.178	0.000	0.000	0.000	0.000	0.000	0.000
221	A	306	ASP	-1	-0.861	-0.898	65.860	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	307	GLY	0	-0.014	-0.005	67.544	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	THR	0	-0.078	-0.050	68.205	0.000	0.000	0.000	0.000	0.000	0.000
224	A	309	VAL	0	-0.003	-0.004	70.411	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	310	PHE	0	-0.083	-0.024	70.270	0.001	0.001	0.000	0.000	0.000	0.000
226	A	311	LEU	0	0.057	0.044	72.192	0.001	0.001	0.000	0.000	0.000	0.000
227	A	312	LYS	1	0.878	0.946	72.067	0.038	0.038	0.000	0.000	0.000	0.000
228	A	313	LYS	1	0.897	0.940	72.230	0.039	0.039	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.046	0.025	71.692	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	315	HIS	0	-0.016	-0.003	69.542	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	316	ASP	-1	-0.848	-0.924	70.293	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	317	GLU	-1	-0.871	-0.929	73.313	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	318	GLN	0	-0.077	-0.041	74.709	0.000	0.000	0.000	0.000	0.000	0.000
234	A	319	GLU	-1	-0.889	-0.930	76.831	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	320	PRO	0	0.035	0.009	73.889	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	321	PHE	0	-0.004	-0.013	71.202	0.001	0.001	0.000	0.000	0.000	0.000
237	A	322	GLU	-1	-0.958	-0.982	71.564	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	323	PHE	0	-0.028	-0.015	66.996	0.001	0.001	0.000	0.000	0.000	0.000
239	A	324	LYS	1	0.829	0.924	70.604	0.041	0.041	0.000	0.000	0.000	0.000
240	A	325	THR	0	-0.042	-0.023	65.478	0.000	0.000	0.000	0.000	0.000	0.000
241	A	326	ASP	-1	-0.927	-0.985	66.445	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	327	GLU	-1	-0.855	-0.914	68.463	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.984	-0.986	70.914	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	329	ALA	0	0.006	0.015	72.107	0.001	0.001	0.000	0.000	0.000	0.000
245	A	330	VAL	0	-0.105	-0.050	69.079	0.001	0.001	0.000	0.000	0.000	0.000
246	A	331	ILE	0	0.005	0.019	68.540	0.000	0.000	0.000	0.000	0.000	0.000
247	A	332	GLU	-1	-0.735	-0.870	65.963	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	333	GLY	0	-0.018	-0.039	64.379	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	334	LEU	0	0.001	0.003	63.789	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.814	-0.905	64.927	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	336	ARG	1	0.928	0.950	61.585	0.049	0.049	0.000	0.000	0.000	0.000
252	A	337	ALA	0	-0.066	-0.040	60.216	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	338	VAL	0	0.087	0.036	60.239	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	339	LEU	0	0.015	0.023	61.045	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	340	ASN	0	-0.090	-0.061	56.272	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	341	MET	0	-0.091	-0.045	56.311	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	342	LYS	1	0.831	0.945	51.560	0.082	0.082	0.000	0.000	0.000	0.000
258	A	343	LYS	1	0.891	0.936	57.406	0.064	0.064	0.000	0.000	0.000	0.000
259	A	344	GLY	0	0.022	0.024	58.272	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	345	GLU	-1	-0.821	-0.903	55.794	-0.072	-0.072	0.000	0.000	0.000	0.000
261	A	346	VAL	0	0.025	0.004	57.795	0.002	0.002	0.000	0.000	0.000	0.000
262	A	347	ALA	0	-0.026	-0.017	57.591	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	348	LEU	0	0.009	0.024	58.396	0.002	0.002	0.000	0.000	0.000	0.000
264	A	349	VAL	0	0.027	0.002	58.915	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	350	THR	0	-0.022	-0.007	59.963	0.001	0.001	0.000	0.000	0.000	0.000
266	A	351	ILE	0	-0.016	-0.003	61.615	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	352	PRO	0	0.039	0.028	62.748	0.001	0.001	0.000	0.000	0.000	0.000
268	A	353	PRO	0	0.045	0.016	65.562	0.000	0.000	0.000	0.000	0.000	0.000
269	A	354	GLU	-1	-0.865	-0.944	65.588	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	355	TYR	0	-0.039	-0.039	63.178	0.000	0.000	0.000	0.000	0.000	0.000
271	A	356	ALA	0	0.015	0.003	67.722	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	357	TYR	0	0.026	-0.008	70.048	0.001	0.001	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.017	0.043	72.209	0.001	0.001	0.000	0.000	0.000	0.000
274	A	359	SER	0	0.001	-0.015	73.638	0.000	0.000	0.000	0.000	0.000	0.000
275	A	360	THR	0	-0.032	-0.026	76.256	0.002	0.002	0.000	0.000	0.000	0.000
276	A	361	GLU	-1	-0.848	-0.909	77.498	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	362	SER	0	-0.009	0.000	76.614	0.000	0.000	0.000	0.000	0.000	0.000
278	A	363	LYS	1	0.842	0.913	78.282	0.027	0.027	0.000	0.000	0.000	0.000
279	A	364	GLN	0	0.017	-0.007	75.232	0.000	0.000	0.000	0.000	0.000	0.000
280	A	365	ASP	-1	-0.944	-0.964	76.431	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	366	ALA	0	-0.014	-0.009	76.150	0.001	0.001	0.000	0.000	0.000	0.000
282	A	367	ILE	0	-0.054	-0.038	78.030	0.000	0.000	0.000	0.000	0.000	0.000
283	A	368	VAL	0	-0.019	-0.006	73.240	0.000	0.000	0.000	0.000	0.000	0.000
284	A	369	PRO	0	0.016	0.017	74.127	0.001	0.001	0.000	0.000	0.000	0.000
285	A	370	PRO	0	-0.009	0.007	74.754	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	371	ASN	0	-0.047	-0.052	72.011	0.000	0.000	0.000	0.000	0.000	0.000
287	A	372	SER	0	-0.001	0.004	70.474	0.000	0.000	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.073	-0.040	64.848	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	374	VAL	0	-0.027	-0.019	66.686	0.001	0.001	0.000	0.000	0.000	0.000
290	A	375	ILE	0	-0.009	-0.014	62.619	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	376	TYR	0	0.062	0.027	64.172	0.002	0.002	0.000	0.000	0.000	0.000
292	A	377	GLU	-1	-0.946	-0.971	62.605	-0.053	-0.053	0.000	0.000	0.000	0.000
293	A	378	VAL	0	0.005	-0.014	62.500	0.002	0.002	0.000	0.000	0.000	0.000
294	A	379	GLU	-1	-0.867	-0.943	62.123	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	380	LEU	0	-0.010	0.004	60.473	0.002	0.002	0.000	0.000	0.000	0.000
296	A	381	VAL	0	-0.003	0.007	62.641	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	382	SER	0	-0.078	-0.048	64.273	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	383	PHE	0	0.028	-0.008	59.906	0.001	0.001	0.000	0.000	0.000	0.000
299	A	384	VAL	0	-0.066	-0.013	65.489	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	LYS	1	0.852	0.919	59.357	0.064	0.064	0.000	0.000	0.000	0.000
301	A	386	ASP	-1	-0.939	-0.960	65.425	-0.047	-0.047	0.000	0.000	0.000	0.000

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