FMO DATABASE

FMODB ID: R5668

Calculation Name: 3IF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H900

Base Structure: X-ray

Registration Date: 2023-06-19

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2969732.56341
FMO2-HF: Nuclear repulsion	2866076.557501
FMO2-HF: Total energy	-103656.005909
FMO2-MP2: Total energy	-103960.491281

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:-4:GLY)

Summations of interaction energy for fragment #1(A:-4: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.
-5.752	-2.995	0.3	-1.385	-1.674	0.006

Interaction energy analysis for fragmet #1(A:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.006

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	-2	LEU	0	-0.006	-0.002	2.865	-3.110	-0.738	0.283	-1.217	-1.439	0.007
4	A	-1	GLY	0	-0.003	0.003	4.250	-1.789	-1.751	-0.001	-0.031	-0.006	0.000
5	A	0	SER	0	-0.043	-0.032	6.395	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.026	0.003	8.369	0.268	0.268	0.000	0.000	0.000	0.000
7	A	2	TRP	0	0.037	0.007	7.255	0.092	0.092	0.000	0.000	0.000	0.000
8	A	3	GLU	-1	-0.874	-0.899	7.128	0.697	0.697	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.893	0.917	8.091	0.055	0.055	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.013	0.018	11.225	0.065	0.065	0.000	0.000	0.000	0.000
11	A	6	ASN	0	0.033	0.010	6.804	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	7	CYS	0	-0.024	-0.003	9.073	0.226	0.226	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.034	0.014	6.222	0.117	0.117	0.000	0.000	0.000	0.000
14	A	9	ALA	0	0.000	-0.007	7.870	0.030	0.030	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.680	-0.827	10.902	0.407	0.407	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.774	-0.884	9.179	0.984	0.984	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.029	-0.012	9.177	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	13	TYR	0	0.053	0.025	10.763	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.017	0.014	13.765	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.849	0.922	8.036	-1.132	-1.132	0.000	0.000	0.000	0.000
21	A	16	LEU	0	0.008	0.012	13.611	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	17	LEU	0	0.013	0.008	15.883	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	18	GLN	0	-0.041	-0.018	16.592	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.813	0.900	16.845	-0.388	-0.388	0.000	0.000	0.000	0.000
25	A	20	PHE	0	0.068	0.025	19.543	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	21	ASN	0	0.015	0.001	21.928	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.793	-0.881	21.130	0.251	0.251	0.000	0.000	0.000	0.000
28	A	23	GLU	-1	-0.761	-0.855	22.948	0.145	0.145	0.000	0.000	0.000	0.000
29	A	24	LYS	1	0.794	0.924	25.131	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	25	LYS	1	0.835	0.901	27.595	-0.143	-0.143	0.000	0.000	0.000	0.000
31	A	26	GLY	0	0.064	0.051	26.489	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	27	ILE	0	-0.022	-0.031	25.742	0.001	0.001	0.000	0.000	0.000	0.000
33	A	28	ARG	1	0.837	0.911	17.343	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.913	0.975	21.705	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.777	-0.884	17.170	0.238	0.238	0.000	0.000	0.000	0.000
36	A	31	PRO	0	-0.053	-0.008	16.705	0.026	0.026	0.000	0.000	0.000	0.000
37	A	32	PHE	0	0.038	0.010	11.351	0.004	0.004	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.062	0.027	10.239	0.040	0.040	0.000	0.000	0.000	0.000
39	A	34	TYR	0	-0.051	-0.020	6.199	0.188	0.188	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.813	-0.918	3.203	-0.495	-0.148	0.018	-0.137	-0.229	-0.001
41	A	36	ALA	0	-0.006	0.009	5.709	-0.406	-0.406	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.790	-0.883	7.937	-0.145	-0.145	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.026	0.001	8.162	0.024	0.024	0.000	0.000	0.000	0.000
44	A	39	GLN	0	-0.009	-0.014	9.920	0.103	0.103	0.000	0.000	0.000	0.000
45	A	40	VAL	0	0.006	-0.006	11.756	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	41	GLN	0	0.019	0.013	14.513	0.007	0.007	0.000	0.000	0.000	0.000
47	A	42	LEU	0	-0.034	-0.009	18.268	0.005	0.005	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.051	-0.021	21.069	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	44	SER	0	0.017	-0.035	24.489	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.829	0.884	27.336	-0.154	-0.154	0.000	0.000	0.000	0.000
51	A	46	GLY	0	0.059	0.034	30.919	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.042	-0.001	24.605	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	48	PRO	0	-0.002	-0.021	28.557	0.001	0.001	0.000	0.000	0.000	0.000
54	A	49	ASN	0	0.065	0.034	26.500	0.010	0.010	0.000	0.000	0.000	0.000
55	A	50	PRO	0	-0.026	-0.022	23.611	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	51	LEU	0	0.038	0.025	23.256	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.878	0.946	27.041	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.071	-0.032	29.308	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	54	ILE	0	-0.061	-0.029	26.220	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	55	LEU	0	-0.012	0.014	27.674	0.000	0.000	0.000	0.000	0.000	0.000
61	A	56	ASN	0	-0.031	-0.025	31.777	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.833	-0.916	30.719	0.069	0.069	0.000	0.000	0.000	0.000
63	A	58	ASN	0	-0.036	-0.033	30.109	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	59	ASP	-1	-0.880	-0.929	28.333	0.107	0.107	0.000	0.000	0.000	0.000
65	A	60	ILE	0	-0.058	-0.031	24.543	0.004	0.004	0.000	0.000	0.000	0.000
66	A	61	VAL	0	0.014	0.013	22.331	0.007	0.007	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.010	-0.023	17.458	0.014	0.014	0.000	0.000	0.000	0.000
68	A	63	ILE	0	-0.010	-0.003	18.705	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.009	-0.010	12.295	0.034	0.034	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.810	-0.909	14.367	0.057	0.057	0.000	0.000	0.000	0.000
71	A	66	LYS	1	0.883	0.926	12.996	0.153	0.153	0.000	0.000	0.000	0.000
72	A	67	VAL	0	-0.019	-0.011	12.291	0.025	0.025	0.000	0.000	0.000	0.000
73	A	68	PRO	0	-0.013	0.003	14.759	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.033	0.017	24.922	0.000	0.000	0.000	0.000	0.000	0.000
75	A	98	PRO	0	-0.062	-0.035	21.083	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.009	0.005	17.643	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	100	ALA	0	0.000	0.002	17.255	0.017	0.017	0.000	0.000	0.000	0.000
78	A	101	LEU	0	-0.016	-0.011	11.406	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	102	PRO	0	0.047	0.016	12.819	0.014	0.014	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.017	0.026	13.923	0.013	0.013	0.000	0.000	0.000	0.000
81	A	104	GLY	0	-0.003	-0.005	13.987	0.029	0.029	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.830	0.898	5.168	0.339	0.339	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.028	0.007	10.686	0.109	0.109	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.986	0.977	13.174	0.063	0.063	0.000	0.000	0.000	0.000
85	A	108	GLN	0	0.026	0.019	7.062	0.068	0.068	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.014	0.006	7.855	0.141	0.141	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.028	0.029	11.085	0.051	0.051	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.029	0.026	13.333	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.008	-0.015	7.339	0.003	0.003	0.000	0.000	0.000	0.000
90	A	113	TYR	0	-0.017	-0.031	11.894	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	114	THR	0	-0.002	0.000	14.850	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	115	MET	0	-0.072	-0.041	11.535	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	116	ALA	0	0.019	0.006	13.930	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.820	0.905	15.936	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	118	ASN	0	-0.001	0.016	18.975	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	119	PRO	0	0.034	0.013	20.828	0.015	0.015	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.032	-0.021	22.902	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.052	-0.009	13.491	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.017	-0.014	18.791	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	123	HIS	0	-0.020	0.001	17.181	0.071	0.071	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.045	-0.042	14.580	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.755	0.867	10.044	-0.892	-0.892	0.000	0.000	0.000	0.000
103	A	126	ILE	0	-0.071	-0.027	16.065	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	127	ASN	0	0.009	0.003	18.998	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.003	0.000	22.624	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.004	0.003	23.159	0.017	0.017	0.000	0.000	0.000	0.000
107	A	130	VAL	0	0.011	0.008	19.531	0.005	0.005	0.000	0.000	0.000	0.000
108	A	131	THR	0	-0.009	-0.005	22.230	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.030	0.002	22.136	0.026	0.026	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.054	-0.027	17.979	0.001	0.001	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.022	0.010	21.283	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.054	0.051	20.875	0.032	0.032	0.000	0.000	0.000	0.000
113	A	136	LEU	0	-0.049	-0.007	14.507	0.013	0.013	0.000	0.000	0.000	0.000
114	A	137	TRP	0	0.030	0.008	18.863	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.020	-0.017	13.963	0.021	0.021	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.893	0.948	17.102	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	140	CYS	0	-0.057	-0.024	17.185	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	141	ASP	-1	-0.795	-0.898	18.214	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.031	-0.009	20.020	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.047	-0.038	18.900	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.822	-0.891	20.539	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.008	-0.011	22.279	0.008	0.008	0.000	0.000	0.000	0.000
123	A	146	GLU	-1	-0.929	-0.956	24.797	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	147	GLY	0	-0.039	-0.013	24.511	0.008	0.008	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.056	-0.065	20.724	0.013	0.013	0.000	0.000	0.000	0.000
126	A	149	CYS	0	-0.066	-0.034	21.658	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	150	TRP	0	0.028	0.000	20.380	0.012	0.012	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.002	0.004	16.589	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.027	0.003	19.484	0.016	0.016	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.038	-0.011	18.622	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	154	GLU	-1	-0.828	-0.898	20.550	0.140	0.140	0.000	0.000	0.000	0.000
132	A	155	LEU	0	-0.021	-0.005	21.172	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	156	ILE	0	0.012	0.017	24.693	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	157	THR	0	0.006	-0.021	27.522	0.010	0.010	0.000	0.000	0.000	0.000
135	A	158	THR	0	0.020	0.014	29.813	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	159	ASN	0	-0.020	-0.025	33.073	0.000	0.000	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.021	-0.018	29.817	0.005	0.005	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.011	0.012	29.367	0.012	0.012	0.000	0.000	0.000	0.000
139	A	162	ILE	0	0.018	0.003	23.048	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	163	THR	0	-0.055	-0.015	27.150	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.034	0.021	25.323	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.028	-0.013	20.725	0.015	0.015	0.000	0.000	0.000	0.000
143	A	166	VAL	0	0.012	0.022	24.076	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	167	LEU	0	-0.027	-0.027	19.534	0.017	0.017	0.000	0.000	0.000	0.000
145	A	168	TYR	0	-0.041	-0.033	22.767	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	169	VAL	0	-0.004	-0.016	22.052	0.006	0.006	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.024	0.019	23.717	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	171	SER	0	0.016	0.035	24.644	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	172	CYS	0	-0.012	-0.007	26.688	0.004	0.004	0.000	0.000	0.000	0.000
150	A	173	LYS	1	0.842	0.899	28.010	0.004	0.004	0.000	0.000	0.000	0.000
151	A	174	ALA	0	0.022	0.010	31.867	0.004	0.004	0.000	0.000	0.000	0.000
152	A	175	ASP	-1	-0.798	-0.884	34.638	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.922	0.967	37.987	0.011	0.011	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.092	-0.057	40.950	0.002	0.002	0.000	0.000	0.000	0.000
155	A	178	TYR	0	0.037	0.020	39.794	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.021	-0.022	40.328	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.002	0.005	39.304	0.000	0.000	0.000	0.000	0.000	0.000
158	A	181	ASN	0	0.033	0.013	41.563	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.086	0.050	42.236	0.001	0.001	0.000	0.000	0.000	0.000
160	A	183	GLU	-1	-0.746	-0.877	42.697	0.021	0.021	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.035	-0.017	40.969	0.001	0.001	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.022	0.017	36.827	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.955	0.993	38.586	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	187	ASN	0	-0.028	-0.021	40.508	0.002	0.002	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.040	-0.007	33.506	0.000	0.000	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.026	0.005	34.323	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.836	0.900	36.698	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.947	0.973	37.986	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.909	0.968	27.409	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	193	HIS	0	-0.003	-0.010	30.593	0.004	0.004	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.017	0.007	34.790	0.001	0.001	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.004	0.008	36.829	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	SER	0	0.010	-0.002	40.325	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.027	-0.017	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	198	VAL	0	0.016	0.001	40.061	0.002	0.002	0.000	0.000	0.000	0.000
176	A	199	THR	0	0.011	0.012	41.860	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.016	-0.004	40.784	0.000	0.000	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.920	0.974	38.447	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.015	0.016	40.145	0.000	0.000	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.052	-0.045	37.017	0.003	0.003	0.000	0.000	0.000	0.000
181	A	204	ALA	0	0.022	0.020	40.612	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	205	GLN	0	-0.059	-0.040	36.252	0.001	0.001	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.008	0.009	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.796	-0.891	39.321	0.026	0.026	0.000	0.000	0.000	0.000
185	A	208	LEU	0	-0.034	-0.020	42.717	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	PHE	0	-0.016	-0.007	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.815	0.889	37.915	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	211	SER	0	-0.010	-0.005	40.374	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	222	GLN	0	0.058	0.036	37.328	0.001	0.001	0.000	0.000	0.000	0.000
190	A	223	THR	0	-0.067	-0.038	38.609	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.024	0.014	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	225	ILE	0	-0.018	-0.009	40.314	0.003	0.003	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.022	0.021	39.812	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.001	-0.001	41.893	0.002	0.002	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.740	-0.859	37.847	0.046	0.046	0.000	0.000	0.000	0.000
196	A	229	ILE	0	-0.011	-0.015	41.354	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	SER	0	-0.026	-0.007	41.070	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	TRP	0	0.012	0.001	43.042	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.038	-0.028	43.696	0.002	0.002	0.000	0.000	0.000	0.000
200	A	233	PRO	0	-0.021	0.003	45.442	0.000	0.000	0.000	0.000	0.000	0.000
201	A	234	VAL	0	-0.013	-0.011	42.803	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	ASP	-1	-0.910	-0.938	45.930	0.021	0.021	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.860	-0.941	47.784	0.014	0.014	0.000	0.000	0.000	0.000
204	A	237	ILE	0	-0.069	-0.043	43.169	0.002	0.002	0.000	0.000	0.000	0.000
205	A	238	LEU	0	-0.019	-0.031	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	GLN	0	-0.007	0.006	45.501	0.001	0.001	0.000	0.000	0.000	0.000
207	A	240	ILE	0	0.013	0.008	47.067	0.001	0.001	0.000	0.000	0.000	0.000
208	A	241	PRO	0	-0.019	-0.003	45.974	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	PRO	0	0.028	0.032	48.308	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.033	0.001	50.459	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	SER	0	-0.021	0.001	51.000	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.047	-0.037	46.531	0.002	0.002	0.000	0.000	0.000	0.000
213	A	246	THR	0	-0.029	-0.005	43.503	0.001	0.001	0.000	0.000	0.000	0.000
214	A	247	ALA	0	0.010	-0.013	44.005	0.000	0.000	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.013	-0.011	40.442	0.001	0.001	0.000	0.000	0.000	0.000
216	A	249	LEU	0	0.017	0.008	42.628	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	250	ASN	0	-0.019	0.012	37.849	0.003	0.003	0.000	0.000	0.000	0.000
218	A	251	ILE	0	0.009	0.006	40.133	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	252	LYS	1	0.952	0.975	32.927	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	264	HIS	0	0.052	0.020	48.860	0.001	0.001	0.000	0.000	0.000	0.000
221	A	265	LEU	0	0.007	0.028	46.726	0.000	0.000	0.000	0.000	0.000	0.000
222	A	266	TYR	0	0.044	0.001	50.303	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	267	ARG	1	0.891	0.934	53.214	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	268	GLU	-1	-0.871	-0.940	54.879	0.021	0.021	0.000	0.000	0.000	0.000
225	A	269	LEU	0	0.010	0.013	48.598	0.001	0.001	0.000	0.000	0.000	0.000
226	A	270	LYS	1	0.893	0.926	49.444	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	271	PHE	0	0.018	0.006	51.027	0.000	0.000	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.029	0.017	51.113	0.000	0.000	0.000	0.000	0.000	0.000
229	A	273	LEU	0	-0.013	-0.012	45.770	0.001	0.001	0.000	0.000	0.000	0.000
230	A	274	VAL	0	-0.004	0.006	48.479	0.001	0.001	0.000	0.000	0.000	0.000
231	A	275	LEU	0	-0.006	0.002	50.351	0.000	0.000	0.000	0.000	0.000	0.000
232	A	276	ALA	0	-0.023	-0.003	47.803	0.000	0.000	0.000	0.000	0.000	0.000
233	A	277	ASP	-1	-0.805	-0.885	44.075	0.033	0.033	0.000	0.000	0.000	0.000
234	A	278	GLY	0	0.061	0.048	46.957	0.000	0.000	0.000	0.000	0.000	0.000
235	A	279	LEU	0	-0.070	-0.037	49.780	0.000	0.000	0.000	0.000	0.000	0.000
236	A	280	ARG	1	0.735	0.838	41.802	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	281	THR	0	-0.049	-0.043	43.853	0.001	0.001	0.000	0.000	0.000	0.000
238	A	282	GLY	0	0.007	0.016	46.510	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	283	VAL	0	-0.051	-0.019	47.037	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	284	THR	0	-0.006	-0.007	48.915	0.002	0.002	0.000	0.000	0.000	0.000
241	A	285	GLU	-1	-0.899	-0.941	47.975	0.015	0.015	0.000	0.000	0.000	0.000
242	A	286	TRP	0	-0.039	-0.044	51.332	0.000	0.000	0.000	0.000	0.000	0.000
243	A	287	LEU	0	-0.034	-0.010	51.864	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	288	GLU	-1	-0.888	-0.937	55.576	0.011	0.011	0.000	0.000	0.000	0.000
245	A	289	PRO	0	-0.010	0.007	58.644	0.001	0.001	0.000	0.000	0.000	0.000
246	A	290	LEU	0	-0.025	-0.030	59.358	0.000	0.000	0.000	0.000	0.000	0.000
247	A	291	GLU	-1	-0.889	-0.929	63.294	0.011	0.011	0.000	0.000	0.000	0.000
248	A	292	ALA	0	-0.013	-0.011	66.806	0.000	0.000	0.000	0.000	0.000	0.000
249	A	293	LYS	1	0.786	0.890	69.556	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	294	SER	0	-0.019	-0.052	67.550	0.001	0.001	0.000	0.000	0.000	0.000
251	A	295	ALA	0	0.024	-0.013	64.854	0.000	0.000	0.000	0.000	0.000	0.000
252	A	296	VAL	0	0.006	0.001	67.007	0.000	0.000	0.000	0.000	0.000	0.000
253	A	297	GLU	-1	-0.814	-0.866	69.961	0.010	0.010	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.017	0.013	67.121	0.000	0.000	0.000	0.000	0.000	0.000
255	A	299	VAL	0	-0.013	-0.002	67.950	0.000	0.000	0.000	0.000	0.000	0.000
256	A	300	GLN	0	-0.017	-0.016	70.865	0.000	0.000	0.000	0.000	0.000	0.000
257	A	301	GLU	-1	-0.835	-0.898	73.785	0.011	0.011	0.000	0.000	0.000	0.000
258	A	302	PHE	0	0.002	-0.004	70.304	0.000	0.000	0.000	0.000	0.000	0.000
259	A	303	LEU	0	-0.002	-0.008	72.909	0.000	0.000	0.000	0.000	0.000	0.000
260	A	304	ASN	0	-0.001	-0.001	75.720	0.000	0.000	0.000	0.000	0.000	0.000
261	A	305	ASP	-1	-0.877	-0.949	77.072	0.011	0.011	0.000	0.000	0.000	0.000
262	A	306	LEU	0	-0.010	0.010	73.299	0.000	0.000	0.000	0.000	0.000	0.000
263	A	307	ASN	0	-0.059	-0.013	77.936	0.000	0.000	0.000	0.000	0.000	0.000
264	A	308	LYS	1	0.804	0.910	80.787	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	309	LEU	0	-0.045	-0.019	80.765	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:GLY)