FMO DATABASE

FMODB ID: MV71Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3779038.412636
FMO2-HF: Nuclear repulsion	3663520.410492
FMO2-HF: Total energy	-115518.002144
FMO2-MP2: Total energy	-115859.871272

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.
-9.362	-6.62	8.762	-7.185	-4.317	-0.025

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 : -0.048 / 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	-0.956	-0.971	3.831	-2.413	-0.007	-0.015	-1.416	-0.975	0.000
4	A	36	ASN	0	0.017	0.014	7.449	0.190	0.190	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.949	-0.962	10.672	-0.561	-0.561	0.000	0.000	0.000	0.000
6	A	54	TRP	0	-0.044	-0.057	23.095	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.860	-0.918	22.792	-0.393	-0.393	0.000	0.000	0.000	0.000
8	A	56	THR	0	-0.064	-0.054	17.794	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	57	PRO	0	0.009	0.030	17.350	0.039	0.039	0.000	0.000	0.000	0.000
10	A	58	GLU	-1	-0.902	-0.951	18.002	-0.466	-0.466	0.000	0.000	0.000	0.000
11	A	59	VAL	0	-0.030	-0.049	16.421	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	60	GLY	0	-0.037	-0.011	18.127	0.038	0.038	0.000	0.000	0.000	0.000
13	A	61	ASP	-1	-0.831	-0.911	20.170	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.933	-1.000	20.637	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	63	VAL	0	-0.003	0.019	16.874	0.010	0.010	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.951	-1.000	20.350	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	65	VAL	0	0.005	0.009	15.868	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	66	HIS	0	0.052	0.024	18.883	0.054	0.054	0.000	0.000	0.000	0.000
19	A	67	TYR	0	0.013	0.012	14.225	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	68	THR	0	-0.029	-0.009	13.925	0.043	0.043	0.000	0.000	0.000	0.000
21	A	87	PHE	0	0.001	-0.013	19.556	0.009	0.009	0.000	0.000	0.000	0.000
22	A	88	LYS	1	0.907	0.943	19.421	0.174	0.174	0.000	0.000	0.000	0.000
23	A	89	PHE	0	-0.107	-0.015	14.454	0.053	0.053	0.000	0.000	0.000	0.000
24	A	90	LYS	1	0.951	0.981	20.135	0.125	0.125	0.000	0.000	0.000	0.000
25	A	91	LEU	0	0.048	0.016	14.513	0.013	0.013	0.000	0.000	0.000	0.000
26	A	92	GLY	0	0.005	0.017	14.049	0.017	0.017	0.000	0.000	0.000	0.000
27	A	93	GLN	0	-0.081	-0.021	15.013	0.023	0.023	0.000	0.000	0.000	0.000
28	A	94	GLY	0	-0.041	-0.036	16.153	0.000	0.000	0.000	0.000	0.000	0.000
29	A	95	GLN	0	-0.041	-0.032	17.455	0.045	0.045	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.070	0.071	12.434	0.046	0.046	0.000	0.000	0.000	0.000
31	A	97	ILE	0	0.009	-0.007	9.803	0.030	0.030	0.000	0.000	0.000	0.000
32	A	98	LYS	1	0.947	0.951	10.655	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	99	GLY	0	-0.013	0.004	6.957	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	100	TRP	0	0.056	0.015	7.291	-0.339	-0.339	0.000	0.000	0.000	0.000
35	A	101	ASP	-1	-0.755	-0.894	8.212	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	102	GLN	0	-0.124	-0.072	7.375	-0.205	-0.205	0.000	0.000	0.000	0.000
37	A	103	GLY	0	0.027	0.013	8.837	-0.301	-0.301	0.000	0.000	0.000	0.000
38	A	104	ILE	0	0.041	0.021	9.631	0.143	0.143	0.000	0.000	0.000	0.000
39	A	105	LYS	1	0.908	0.952	11.468	1.169	1.169	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.038	0.004	12.124	0.033	0.033	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.005	0.037	13.205	0.033	0.033	0.000	0.000	0.000	0.000
42	A	108	LYS	1	0.910	0.958	15.705	0.571	0.571	0.000	0.000	0.000	0.000
43	A	109	LYS	1	0.917	0.940	19.116	0.272	0.272	0.000	0.000	0.000	0.000
44	A	110	GLY	0	-0.037	-0.015	20.795	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.886	-0.928	15.119	-0.772	-0.772	0.000	0.000	0.000	0.000
46	A	112	ASN	0	0.039	0.006	16.747	0.034	0.034	0.000	0.000	0.000	0.000
47	A	113	ALA	0	0.049	0.042	11.445	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	114	LEU	0	-0.011	-0.002	9.812	0.154	0.154	0.000	0.000	0.000	0.000
49	A	115	PHE	0	0.005	-0.005	6.362	-0.258	-0.258	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.050	-0.042	4.701	0.855	0.970	-0.001	-0.031	-0.082	0.000
51	A	117	ILE	0	-0.009	-0.016	2.462	-2.721	-1.889	2.353	-1.901	-1.283	-0.017
52	A	118	PRO	0	0.012	0.010	1.832	-2.988	-3.599	6.425	-3.837	-1.977	-0.008
53	A	138	LEU	0	-0.017	-0.016	6.884	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	139	GLN	0	-0.028	-0.024	6.770	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	140	PHE	0	-0.057	-0.030	8.228	0.140	0.140	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.913	-0.936	10.637	-0.529	-0.529	0.000	0.000	0.000	0.000
57	A	142	VAL	0	-0.053	-0.032	11.602	0.083	0.083	0.000	0.000	0.000	0.000
58	A	143	GLU	-1	-0.820	-0.910	14.270	-0.317	-0.317	0.000	0.000	0.000	0.000
59	A	144	LEU	0	-0.047	-0.033	16.864	0.034	0.034	0.000	0.000	0.000	0.000
60	A	145	LEU	0	-0.010	0.016	18.312	0.026	0.026	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.095	-0.069	21.993	0.005	0.005	0.000	0.000	0.000	0.000
62	A	147	TRP	0	0.041	0.008	21.373	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.035	0.003	23.383	0.027	0.027	0.000	0.000	0.000	0.000
64	A	149	SER	0	0.065	0.037	24.511	0.000	0.000	0.000	0.000	0.000	0.000
65	A	150	VAL	0	-0.011	-0.011	24.714	0.030	0.030	0.000	0.000	0.000	0.000
66	A	151	ARG	1	0.885	0.953	23.858	0.265	0.265	0.000	0.000	0.000	0.000
67	A	152	ASP	-1	-0.746	-0.881	27.164	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	153	ILE	0	-0.026	-0.006	28.898	0.001	0.001	0.000	0.000	0.000	0.000
69	A	154	ALA	0	-0.067	-0.031	32.028	0.004	0.004	0.000	0.000	0.000	0.000
70	A	155	LYS	1	0.872	0.946	29.789	0.131	0.131	0.000	0.000	0.000	0.000
71	A	156	ASP	-1	-0.810	-0.931	30.831	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	157	GLY	0	0.002	0.020	29.813	0.009	0.009	0.000	0.000	0.000	0.000
73	A	158	GLY	0	-0.103	-0.064	30.459	0.008	0.008	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.013	-0.012	32.948	0.007	0.007	0.000	0.000	0.000	0.000
75	A	160	PHE	0	0.016	0.014	26.576	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	161	LYS	1	0.779	0.864	30.734	0.173	0.173	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.953	0.990	28.584	0.127	0.127	0.000	0.000	0.000	0.000
78	A	163	ILE	0	0.008	0.011	29.038	0.015	0.015	0.000	0.000	0.000	0.000
79	A	164	LEU	0	-0.016	-0.005	29.916	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.902	0.941	32.201	0.127	0.127	0.000	0.000	0.000	0.000
81	A	166	GLU	-1	-0.881	-0.933	28.663	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	167	GLY	0	-0.011	-0.018	33.337	0.009	0.009	0.000	0.000	0.000	0.000
83	A	168	ASP	-1	-0.946	-0.993	35.636	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.851	0.927	37.288	0.125	0.125	0.000	0.000	0.000	0.000
85	A	170	TRP	0	-0.011	-0.031	31.808	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	171	GLU	-1	-0.902	-0.933	36.858	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	172	ASN	0	-0.004	0.001	35.405	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	173	PRO	0	-0.021	0.011	39.571	0.003	0.003	0.000	0.000	0.000	0.000
89	A	174	LYS	1	0.921	0.952	42.062	0.104	0.104	0.000	0.000	0.000	0.000
90	A	175	ASP	-1	-0.835	-0.954	44.300	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	176	PRO	0	-0.049	-0.039	46.390	0.003	0.003	0.000	0.000	0.000	0.000
92	A	177	ASP	-1	-0.772	-0.862	46.134	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	178	GLU	-1	-0.785	-0.883	48.712	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	179	VAL	0	-0.036	-0.038	44.572	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	180	PHE	0	0.014	0.020	46.957	0.004	0.004	0.000	0.000	0.000	0.000
96	A	181	VAL	0	-0.040	-0.018	44.002	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	182	LYS	1	0.969	1.004	44.262	0.083	0.083	0.000	0.000	0.000	0.000
98	A	183	TYR	0	-0.025	-0.056	42.870	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	184	GLU	-1	-0.826	-0.909	42.412	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	185	ALA	0	-0.018	-0.003	41.926	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	186	ARG	1	0.798	0.865	37.990	0.079	0.079	0.000	0.000	0.000	0.000
102	A	187	LEU	0	0.016	-0.003	41.354	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	188	GLU	-1	-0.916	-0.980	35.631	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	189	ASP	-1	-0.869	-0.840	38.221	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	190	GLY	0	-0.042	-0.017	40.724	0.002	0.002	0.000	0.000	0.000	0.000
106	A	191	THR	0	-0.075	-0.107	41.470	0.000	0.000	0.000	0.000	0.000	0.000
107	A	192	VAL	0	-0.031	-0.016	44.696	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	193	VAL	0	0.011	0.000	45.342	0.003	0.003	0.000	0.000	0.000	0.000
109	A	194	SER	0	-0.038	-0.016	46.845	0.002	0.002	0.000	0.000	0.000	0.000
110	A	195	LYS	1	0.958	0.979	46.044	0.060	0.060	0.000	0.000	0.000	0.000
111	A	196	SER	0	-0.029	-0.003	47.177	0.002	0.002	0.000	0.000	0.000	0.000
112	A	197	GLU	-1	-0.908	-0.960	47.503	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	198	GLY	0	0.006	-0.020	48.916	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	199	VAL	0	-0.085	-0.031	48.765	0.004	0.004	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.854	-0.931	49.230	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	201	PHE	0	-0.023	-0.002	44.860	0.002	0.002	0.000	0.000	0.000	0.000
117	A	202	THR	0	0.029	0.019	49.636	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	203	VAL	0	-0.030	-0.014	44.158	0.000	0.000	0.000	0.000	0.000	0.000
119	A	204	LYS	1	0.894	0.935	46.790	0.071	0.071	0.000	0.000	0.000	0.000
120	A	205	ASP	-1	-0.923	-0.960	48.258	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	206	GLY	0	-0.069	-0.024	47.032	0.002	0.002	0.000	0.000	0.000	0.000
122	A	207	HIS	0	0.055	0.012	47.045	0.002	0.002	0.000	0.000	0.000	0.000
123	A	208	LEU	0	-0.025	0.015	44.409	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	209	CYS	0	-0.066	-0.018	43.400	0.002	0.002	0.000	0.000	0.000	0.000
125	A	210	PRO	0	0.032	0.010	42.373	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	211	ALA	0	0.031	-0.004	38.929	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	212	LEU	0	-0.014	0.018	39.753	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	213	ALA	0	0.083	0.040	41.308	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	214	LYS	1	0.876	0.948	37.071	0.096	0.096	0.000	0.000	0.000	0.000
130	A	215	ALA	0	0.028	0.000	36.686	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	216	VAL	0	0.054	0.005	37.320	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	217	LYS	1	0.908	0.985	39.159	0.096	0.096	0.000	0.000	0.000	0.000
133	A	218	THR	0	-0.122	-0.052	33.892	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	219	MET	0	-0.075	-0.005	34.733	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	220	LYS	1	1.021	1.021	32.432	0.193	0.193	0.000	0.000	0.000	0.000
136	A	221	LYS	1	0.945	0.971	37.585	0.108	0.108	0.000	0.000	0.000	0.000
137	A	222	GLY	0	0.014	0.017	39.421	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	223	GLU	-1	-0.774	-0.873	33.843	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	224	LYS	1	0.893	0.943	35.845	0.116	0.116	0.000	0.000	0.000	0.000
140	A	225	VAL	0	-0.008	-0.013	33.305	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	226	LEU	0	0.015	0.011	32.934	0.009	0.009	0.000	0.000	0.000	0.000
142	A	227	LEU	0	-0.029	-0.017	33.234	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	228	ALA	0	0.012	0.014	32.127	0.008	0.008	0.000	0.000	0.000	0.000
144	A	229	VAL	0	-0.018	-0.024	34.096	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	230	LYS	1	0.999	1.009	32.555	0.078	0.078	0.000	0.000	0.000	0.000
146	A	231	PRO	0	0.059	0.019	37.266	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	232	GLN	0	-0.032	-0.006	36.701	0.005	0.005	0.000	0.000	0.000	0.000
148	A	233	TYR	0	-0.058	-0.038	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	234	GLY	0	0.048	0.016	40.728	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	235	PHE	0	0.039	-0.017	42.588	0.000	0.000	0.000	0.000	0.000	0.000
151	A	236	GLY	0	-0.026	0.008	44.266	0.003	0.003	0.000	0.000	0.000	0.000
152	A	237	GLU	-1	-0.889	-0.956	45.268	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	238	MET	0	0.002	-0.008	47.480	0.003	0.003	0.000	0.000	0.000	0.000
154	A	239	GLY	0	-0.022	0.009	47.880	0.001	0.001	0.000	0.000	0.000	0.000
155	A	240	ARG	1	0.864	0.909	48.844	0.044	0.044	0.000	0.000	0.000	0.000
156	A	241	PRO	0	0.037	0.037	51.039	0.001	0.001	0.000	0.000	0.000	0.000
157	A	242	ALA	0	-0.028	-0.013	53.716	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	243	ALA	0	0.021	-0.008	54.891	0.001	0.001	0.000	0.000	0.000	0.000
159	A	244	GLY	0	0.036	0.033	56.524	0.002	0.002	0.000	0.000	0.000	0.000
160	A	245	GLU	-1	-0.981	-1.007	53.655	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	246	GLY	0	-0.124	-0.051	52.594	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	247	GLY	0	0.120	0.077	49.886	0.001	0.001	0.000	0.000	0.000	0.000
163	A	248	ALA	0	0.000	-0.012	50.628	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	249	VAL	0	-0.041	-0.026	45.133	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	250	PRO	0	0.003	-0.003	45.916	0.001	0.001	0.000	0.000	0.000	0.000
166	A	251	PRO	0	0.020	0.011	46.068	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	252	ASN	0	-0.046	-0.034	42.904	0.000	0.000	0.000	0.000	0.000	0.000
168	A	253	ALA	0	-0.010	0.024	41.746	0.000	0.000	0.000	0.000	0.000	0.000
169	A	254	SER	0	0.007	-0.016	37.130	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	255	LEU	0	-0.061	-0.017	38.528	0.003	0.003	0.000	0.000	0.000	0.000
171	A	256	VAL	0	0.015	0.013	35.676	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	257	ILE	0	-0.023	-0.020	37.556	0.005	0.005	0.000	0.000	0.000	0.000
173	A	258	ASP	-1	-0.815	-0.874	37.660	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	259	LEU	0	-0.023	-0.001	38.442	0.006	0.006	0.000	0.000	0.000	0.000
175	A	260	GLU	-1	-0.936	-0.968	38.827	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	261	LEU	0	-0.010	0.008	39.936	0.007	0.007	0.000	0.000	0.000	0.000
177	A	262	VAL	0	-0.021	-0.004	41.826	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	263	SER	0	-0.040	-0.048	44.419	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	264	TRP	0	-0.006	0.001	41.240	0.000	0.000	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.912	0.976	47.573	0.067	0.067	0.000	0.000	0.000	0.000
181	A	266	THR	0	0.011	-0.008	48.122	0.000	0.000	0.000	0.000	0.000	0.000
182	A	267	VAL	0	-0.011	0.017	49.686	0.003	0.003	0.000	0.000	0.000	0.000
183	A	268	THR	0	-0.065	-0.044	50.519	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.912	-0.942	51.920	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	270	ILE	0	-0.022	-0.020	54.482	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	271	GLY	0	-0.001	-0.004	57.298	0.002	0.002	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.992	-1.002	57.661	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	273	ASP	-1	-0.819	-0.923	57.520	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	274	LYS	1	0.910	0.976	51.782	0.069	0.069	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.936	0.983	56.860	0.045	0.045	0.000	0.000	0.000	0.000
191	A	276	ILE	0	-0.027	0.027	59.290	0.001	0.001	0.000	0.000	0.000	0.000
192	A	277	LEU	0	0.003	-0.001	54.945	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	278	LYS	1	0.883	0.937	55.015	0.071	0.071	0.000	0.000	0.000	0.000
194	A	279	LYS	1	0.849	0.935	53.587	0.061	0.061	0.000	0.000	0.000	0.000
195	A	280	VAL	0	0.022	0.008	52.376	0.002	0.002	0.000	0.000	0.000	0.000
196	A	281	LEU	0	-0.070	-0.040	53.482	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.954	0.976	54.871	0.065	0.065	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.876	-0.951	49.470	-0.088	-0.088	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.002	0.014	53.685	0.001	0.001	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.962	-0.993	53.696	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	286	GLY	0	0.012	-0.029	52.316	0.001	0.001	0.000	0.000	0.000	0.000
202	A	287	TYR	0	-0.063	-0.034	51.636	0.002	0.002	0.000	0.000	0.000	0.000
203	A	288	GLU	-1	-0.902	-0.955	53.001	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.862	0.930	51.845	0.076	0.076	0.000	0.000	0.000	0.000
205	A	290	PRO	0	0.068	0.063	58.448	0.000	0.000	0.000	0.000	0.000	0.000
206	A	291	ASN	0	-0.028	-0.022	60.919	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	292	GLU	-1	-0.894	-0.938	62.726	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.077	0.028	65.416	0.000	0.000	0.000	0.000	0.000	0.000
209	A	294	ALA	0	-0.070	-0.039	65.287	0.001	0.001	0.000	0.000	0.000	0.000
210	A	295	VAL	0	0.024	0.022	67.389	0.001	0.001	0.000	0.000	0.000	0.000
211	A	296	VAL	0	-0.046	-0.018	65.189	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	297	THR	0	0.040	0.004	67.511	0.001	0.001	0.000	0.000	0.000	0.000
213	A	298	VAL	0	-0.009	-0.006	65.874	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	299	LYS	1	0.917	0.984	66.869	0.051	0.051	0.000	0.000	0.000	0.000
215	A	300	ILE	0	-0.028	-0.022	66.808	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	301	THR	0	0.002	-0.013	67.092	0.002	0.002	0.000	0.000	0.000	0.000
217	A	302	GLY	0	-0.009	0.024	67.459	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.957	0.969	65.901	0.046	0.046	0.000	0.000	0.000	0.000
219	A	304	LEU	0	0.039	0.012	68.241	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	305	GLN	0	0.008	-0.029	62.951	0.000	0.000	0.000	0.000	0.000	0.000
221	A	306	ASP	-1	-0.888	-0.918	65.835	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	307	GLY	0	-0.021	-0.009	67.514	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	THR	0	-0.079	-0.032	68.179	0.000	0.000	0.000	0.000	0.000	0.000
224	A	309	VAL	0	0.003	-0.009	70.158	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	310	PHE	0	-0.062	-0.013	70.355	0.001	0.001	0.000	0.000	0.000	0.000
226	A	311	LEU	0	0.058	0.041	72.578	0.001	0.001	0.000	0.000	0.000	0.000
227	A	312	LYS	1	1.005	0.998	71.867	0.038	0.038	0.000	0.000	0.000	0.000
228	A	313	LYS	1	0.925	0.968	72.188	0.039	0.039	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.048	0.030	71.647	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	315	HIS	0	-0.029	-0.013	69.874	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	316	ASP	-1	-0.908	-0.960	70.461	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	317	GLU	-1	-0.947	-0.981	73.268	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	318	GLN	0	-0.093	-0.043	74.712	0.000	0.000	0.000	0.000	0.000	0.000
234	A	319	GLU	-1	-0.951	-0.967	76.784	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	320	PRO	0	0.031	0.008	73.802	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	321	PHE	0	-0.016	-0.008	70.882	0.001	0.001	0.000	0.000	0.000	0.000
237	A	322	GLU	-1	-0.968	-0.991	71.512	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	323	PHE	0	-0.023	-0.019	67.098	0.001	0.001	0.000	0.000	0.000	0.000
239	A	324	LYS	1	0.898	0.973	70.548	0.041	0.041	0.000	0.000	0.000	0.000
240	A	325	THR	0	-0.053	-0.037	65.235	0.001	0.001	0.000	0.000	0.000	0.000
241	A	326	ASP	-1	-0.919	-0.979	66.503	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	327	GLU	-1	-0.902	-0.947	68.407	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.987	-0.999	70.863	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	329	ALA	0	0.012	0.021	72.080	0.001	0.001	0.000	0.000	0.000	0.000
245	A	330	VAL	0	-0.115	-0.051	69.032	0.001	0.001	0.000	0.000	0.000	0.000
246	A	331	ILE	0	0.000	0.007	68.484	0.000	0.000	0.000	0.000	0.000	0.000
247	A	332	GLU	-1	-0.805	-0.915	66.036	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	333	GLY	0	-0.026	-0.044	64.338	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	334	LEU	0	-0.009	0.002	63.743	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.776	-0.884	64.878	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	336	ARG	1	0.972	0.984	60.715	0.050	0.050	0.000	0.000	0.000	0.000
252	A	337	ALA	0	-0.047	-0.038	60.169	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	338	VAL	0	0.079	0.033	60.189	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	339	LEU	0	0.008	0.027	60.920	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	340	ASN	0	-0.081	-0.054	56.219	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	341	MET	0	-0.106	-0.031	56.259	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	342	LYS	1	0.889	0.964	51.370	0.084	0.084	0.000	0.000	0.000	0.000
258	A	343	LYS	1	0.986	0.996	57.351	0.063	0.063	0.000	0.000	0.000	0.000
259	A	344	GLY	0	0.014	0.022	58.219	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	345	GLU	-1	-0.844	-0.921	55.824	-0.072	-0.072	0.000	0.000	0.000	0.000
261	A	346	VAL	0	0.015	0.005	57.748	0.002	0.002	0.000	0.000	0.000	0.000
262	A	347	ALA	0	-0.032	-0.022	57.547	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	348	LEU	0	0.028	0.030	58.358	0.002	0.002	0.000	0.000	0.000	0.000
264	A	349	VAL	0	0.021	0.000	58.876	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	350	THR	0	-0.056	-0.021	59.804	0.002	0.002	0.000	0.000	0.000	0.000
266	A	351	ILE	0	-0.007	0.005	61.577	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	352	PRO	0	0.029	0.014	62.599	0.001	0.001	0.000	0.000	0.000	0.000
268	A	353	PRO	0	0.028	0.007	65.527	0.000	0.000	0.000	0.000	0.000	0.000
269	A	354	GLU	-1	-0.899	-0.964	65.662	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	355	TYR	0	-0.053	-0.035	63.235	0.000	0.000	0.000	0.000	0.000	0.000
271	A	356	ALA	0	0.023	0.006	67.680	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	357	TYR	0	0.060	0.029	70.008	0.000	0.000	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.021	0.042	72.171	0.001	0.001	0.000	0.000	0.000	0.000
274	A	359	SER	0	-0.022	-0.021	73.600	0.000	0.000	0.000	0.000	0.000	0.000
275	A	360	THR	0	-0.016	-0.022	76.221	0.002	0.002	0.000	0.000	0.000	0.000
276	A	361	GLU	-1	-0.853	-0.921	77.461	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	362	SER	0	-0.025	0.008	76.500	0.000	0.000	0.000	0.000	0.000	0.000
278	A	363	LYS	1	0.895	0.939	78.247	0.027	0.027	0.000	0.000	0.000	0.000
279	A	364	GLN	0	-0.017	-0.021	75.484	0.000	0.000	0.000	0.000	0.000	0.000
280	A	365	ASP	-1	-0.933	-0.958	76.606	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	366	ALA	0	-0.023	-0.009	76.081	0.001	0.001	0.000	0.000	0.000	0.000
282	A	367	ILE	0	-0.047	-0.038	77.997	0.000	0.000	0.000	0.000	0.000	0.000
283	A	368	VAL	0	-0.041	-0.016	73.129	0.000	0.000	0.000	0.000	0.000	0.000
284	A	369	PRO	0	0.017	0.014	74.270	0.001	0.001	0.000	0.000	0.000	0.000
285	A	370	PRO	0	0.000	0.002	74.722	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	371	ASN	0	-0.040	-0.053	72.014	0.000	0.000	0.000	0.000	0.000	0.000
287	A	372	SER	0	0.002	0.022	70.447	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.038	-0.011	64.649	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	374	VAL	0	-0.034	-0.020	66.640	0.001	0.001	0.000	0.000	0.000	0.000
290	A	375	ILE	0	-0.006	-0.009	62.453	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	376	TYR	0	0.005	-0.037	64.149	0.001	0.001	0.000	0.000	0.000	0.000
292	A	377	GLU	-1	-0.990	-0.988	62.499	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	378	VAL	0	-0.011	-0.022	62.563	0.002	0.002	0.000	0.000	0.000	0.000
294	A	379	GLU	-1	-0.879	-0.947	62.078	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	380	LEU	0	-0.026	-0.003	60.497	0.002	0.002	0.000	0.000	0.000	0.000
296	A	381	VAL	0	0.024	0.021	62.589	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	382	SER	0	-0.061	-0.039	64.222	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	383	PHE	0	0.017	-0.008	60.011	0.001	0.001	0.000	0.000	0.000	0.000
299	A	384	VAL	0	-0.061	-0.011	65.428	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	LYS	1	0.830	0.906	58.953	0.065	0.065	0.000	0.000	0.000	0.000
301	A	386	ASP	-1	-0.951	-0.965	65.361	-0.048	-0.048	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:33:GLY)