FMO DATABASE

FMODB ID: 5JR9Z

Calculation Name: 3P2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P2M

Chain ID: A

ChEMBL ID:

UniProt ID: P71702

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3771815.385711
FMO2-HF: Nuclear repulsion	3667124.810184
FMO2-HF: Total energy	-104690.575527
FMO2-MP2: Total energy	-105002.276701

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:38:GLU)

Summations of interaction energy for fragment #1(A:38:GLU)

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.
35.998	38.129	-0.025	-0.91	-1.196	0.006

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.987

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	40	THR	0	0.025	-0.011	3.778	2.908	4.856	-0.024	-0.853	-1.071	0.006
4	A	41	GLY	0	-0.015	0.036	5.844	-3.020	-3.020	0.000	0.000	0.000	0.000
5	A	42	LEU	0	-0.019	-0.037	5.002	0.294	0.294	0.000	0.000	0.000	0.000
6	A	43	ASP	-1	-0.811	-0.913	9.059	19.205	19.205	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.850	-0.920	11.797	19.313	19.313	0.000	0.000	0.000	0.000
8	A	45	PHE	0	0.034	0.002	13.644	0.238	0.238	0.000	0.000	0.000	0.000
9	A	46	ALA	0	0.007	0.014	10.057	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	47	LEU	0	-0.055	-0.044	7.685	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	48	LEU	0	0.051	0.036	11.765	-0.554	-0.554	0.000	0.000	0.000	0.000
12	A	49	ALA	0	0.070	0.034	14.187	-0.937	-0.937	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.888	-0.950	9.555	31.911	31.911	0.000	0.000	0.000	0.000
14	A	51	ASN	0	-0.030	-0.033	14.322	-1.397	-1.397	0.000	0.000	0.000	0.000
15	A	52	ALA	0	0.064	0.031	16.863	-0.890	-0.890	0.000	0.000	0.000	0.000
16	A	53	GLU	-1	-0.889	-0.957	17.128	15.810	15.810	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.081	-0.040	17.404	-0.583	-0.583	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.040	0.017	19.290	-0.668	-0.668	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.106	-0.047	21.954	-0.713	-0.713	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.000	0.023	23.020	-0.665	-0.665	0.000	0.000	0.000	0.000
21	A	58	ASN	0	-0.015	-0.005	22.869	0.831	0.831	0.000	0.000	0.000	0.000
22	A	59	GLY	0	-0.011	-0.010	24.209	-0.352	-0.352	0.000	0.000	0.000	0.000
23	A	60	PRO	0	-0.039	-0.034	23.320	0.605	0.605	0.000	0.000	0.000	0.000
24	A	61	LEU	0	0.015	0.008	18.000	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	62	PRO	0	0.021	0.017	22.048	-0.316	-0.316	0.000	0.000	0.000	0.000
26	A	63	GLU	-1	-0.909	-0.941	23.008	11.781	11.781	0.000	0.000	0.000	0.000
27	A	64	VAL	0	-0.017	-0.004	20.988	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.893	-0.927	22.668	11.909	11.909	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.789	0.873	18.683	-15.208	-15.208	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.021	-0.014	22.807	-0.284	-0.284	0.000	0.000	0.000	0.000
31	A	68	GLN	0	-0.063	-0.050	25.728	0.003	0.003	0.000	0.000	0.000	0.000
32	A	69	ALA	0	0.078	0.057	28.073	-0.243	-0.243	0.000	0.000	0.000	0.000
33	A	70	GLY	0	-0.048	0.016	29.962	0.037	0.037	0.000	0.000	0.000	0.000
34	A	71	ALA	0	-0.013	-0.026	30.235	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	72	ILE	0	0.009	-0.015	27.978	0.265	0.265	0.000	0.000	0.000	0.000
36	A	73	SER	0	0.021	0.011	23.668	0.073	0.073	0.000	0.000	0.000	0.000
37	A	74	ALA	0	-0.002	-0.002	25.100	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	75	LEU	0	0.007	0.017	19.696	0.251	0.251	0.000	0.000	0.000	0.000
39	A	76	ARG	1	0.899	0.969	23.948	-10.896	-10.896	0.000	0.000	0.000	0.000
40	A	77	TRP	0	-0.013	-0.013	19.854	0.534	0.534	0.000	0.000	0.000	0.000
41	A	78	GLY	0	-0.005	-0.045	26.280	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	79	GLY	0	0.009	-0.026	28.173	-0.385	-0.385	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.023	-0.041	30.967	0.145	0.145	0.000	0.000	0.000	0.000
44	A	81	ALA	0	0.002	0.086	31.714	0.065	0.065	0.000	0.000	0.000	0.000
45	A	82	PRO	0	-0.043	-0.018	31.357	-0.213	-0.213	0.000	0.000	0.000	0.000
46	A	83	ARG	1	0.997	0.983	33.306	-8.917	-8.917	0.000	0.000	0.000	0.000
47	A	84	VAL	0	-0.011	0.009	31.235	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	85	ILE	0	0.022	0.011	30.797	0.344	0.344	0.000	0.000	0.000	0.000
49	A	86	PHE	0	0.018	0.007	26.869	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.017	-0.015	27.679	0.301	0.301	0.000	0.000	0.000	0.000
51	A	88	HIS	0	0.027	0.039	23.815	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.029	0.011	24.989	-0.528	-0.528	0.000	0.000	0.000	0.000
53	A	90	GLY	0	0.013	-0.004	24.885	0.352	0.352	0.000	0.000	0.000	0.000
54	A	91	GLY	0	0.004	0.013	22.604	0.123	0.123	0.000	0.000	0.000	0.000
55	A	92	GLN	0	-0.049	-0.029	20.272	0.695	0.695	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.023	-0.003	16.737	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	94	ALA	0	0.043	0.014	20.992	0.054	0.054	0.000	0.000	0.000	0.000
58	A	95	HIS	1	0.826	0.879	16.436	-18.615	-18.615	0.000	0.000	0.000	0.000
59	A	96	THR	0	-0.123	-0.044	18.267	0.254	0.254	0.000	0.000	0.000	0.000
60	A	97	TRP	0	0.008	-0.011	19.912	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.798	-0.850	16.896	17.496	17.496	0.000	0.000	0.000	0.000
62	A	99	THR	0	-0.044	-0.016	17.890	-0.778	-0.778	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.027	0.005	20.516	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	101	ILE	0	-0.008	-0.016	23.334	-0.536	-0.536	0.000	0.000	0.000	0.000
65	A	102	VAL	0	-0.017	0.004	20.154	-0.224	-0.224	0.000	0.000	0.000	0.000
66	A	103	GLY	0	-0.005	-0.019	23.430	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	104	LEU	0	-0.061	-0.040	25.255	-0.561	-0.561	0.000	0.000	0.000	0.000
68	A	105	GLY	0	-0.048	-0.007	27.706	0.195	0.195	0.000	0.000	0.000	0.000
69	A	106	GLU	-1	-0.901	-0.956	30.038	9.719	9.719	0.000	0.000	0.000	0.000
70	A	107	PRO	0	-0.017	0.015	29.067	0.360	0.360	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.025	-0.024	27.961	-0.324	-0.324	0.000	0.000	0.000	0.000
72	A	109	LEU	0	0.011	0.001	27.898	0.352	0.352	0.000	0.000	0.000	0.000
73	A	110	ALA	0	0.000	0.022	24.080	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	111	VAL	0	0.032	-0.001	25.356	0.284	0.284	0.000	0.000	0.000	0.000
75	A	112	ASP	-1	-0.772	-0.882	21.960	14.627	14.627	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.003	-0.003	24.800	-0.487	-0.487	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.067	0.011	26.023	0.410	0.410	0.000	0.000	0.000	0.000
78	A	115	GLY	0	0.015	0.018	26.053	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	116	HIS	0	-0.050	-0.021	22.567	0.652	0.652	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.044	0.021	19.195	-0.127	-0.127	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.070	-0.030	16.758	0.005	0.005	0.000	0.000	0.000	0.000
82	A	119	SER	0	-0.010	-0.027	21.470	-0.466	-0.466	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.031	-0.009	24.618	0.239	0.239	0.000	0.000	0.000	0.000
84	A	121	TRP	0	-0.008	0.001	21.462	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.845	0.909	27.585	-9.216	-9.216	0.000	0.000	0.000	0.000
86	A	123	GLU	-1	-0.943	-0.974	28.538	10.162	10.162	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.830	-0.894	31.516	8.578	8.578	0.000	0.000	0.000	0.000
88	A	125	GLY	0	-0.028	-0.029	31.304	-0.165	-0.165	0.000	0.000	0.000	0.000
89	A	126	ASN	0	0.024	0.025	32.385	0.305	0.305	0.000	0.000	0.000	0.000
90	A	127	TYR	0	0.008	-0.052	28.080	0.003	0.003	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.004	0.002	32.103	0.065	0.065	0.000	0.000	0.000	0.000
92	A	129	PRO	0	0.027	-0.001	34.800	0.039	0.039	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.058	0.044	35.820	0.108	0.108	0.000	0.000	0.000	0.000
94	A	131	LEU	0	-0.044	-0.004	35.590	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	132	ASN	0	-0.033	-0.046	31.835	0.019	0.019	0.000	0.000	0.000	0.000
96	A	133	SER	0	0.021	-0.048	34.212	0.008	0.008	0.000	0.000	0.000	0.000
97	A	134	GLU	-1	-0.944	-0.966	36.888	7.642	7.642	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.037	-0.024	33.432	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.018	-0.018	30.619	0.101	0.101	0.000	0.000	0.000	0.000
100	A	137	ALA	0	0.030	0.023	34.509	0.031	0.031	0.000	0.000	0.000	0.000
101	A	138	PRO	0	-0.026	-0.017	36.992	-0.074	-0.074	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.035	0.009	31.596	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.014	-0.017	32.374	0.125	0.125	0.000	0.000	0.000	0.000
104	A	141	ARG	1	0.866	0.947	35.560	-7.602	-7.602	0.000	0.000	0.000	0.000
105	A	142	GLU	-1	-0.981	-0.978	34.758	8.949	8.949	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.059	-0.038	30.215	0.086	0.086	0.000	0.000	0.000	0.000
107	A	144	ALA	0	-0.015	-0.031	32.781	0.068	0.068	0.000	0.000	0.000	0.000
108	A	145	PRO	0	-0.002	0.013	34.802	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.025	-0.016	37.991	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	147	ALA	0	-0.054	-0.013	35.060	0.012	0.012	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.871	-0.931	36.859	7.825	7.825	0.000	0.000	0.000	0.000
112	A	149	PHE	0	-0.019	-0.008	35.242	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	150	VAL	0	0.017	0.014	33.340	0.257	0.257	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.006	-0.006	29.804	-0.111	-0.111	0.000	0.000	0.000	0.000
115	A	152	GLY	0	0.035	0.032	30.206	0.317	0.317	0.000	0.000	0.000	0.000
116	A	153	MET	0	-0.039	0.015	26.010	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	154	SER	0	-0.005	-0.018	28.552	0.220	0.220	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.021	-0.014	28.757	-0.246	-0.246	0.000	0.000	0.000	0.000
119	A	156	GLY	0	0.101	0.028	29.552	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	157	GLY	0	-0.031	-0.012	30.714	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	158	LEU	0	0.037	0.010	33.290	-0.277	-0.277	0.000	0.000	0.000	0.000
122	A	159	THR	0	-0.060	-0.009	32.258	-0.270	-0.270	0.000	0.000	0.000	0.000
123	A	160	ALA	0	0.038	0.017	34.141	-0.182	-0.182	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.015	0.011	35.995	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	162	ARG	1	0.948	0.976	38.583	-7.583	-7.583	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.020	-0.011	35.983	-0.204	-0.204	0.000	0.000	0.000	0.000
127	A	164	ALA	0	0.000	0.018	39.367	-0.126	-0.126	0.000	0.000	0.000	0.000
128	A	165	ALA	0	-0.017	0.004	41.511	-0.181	-0.181	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.084	-0.059	41.479	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	167	ALA	0	-0.031	-0.015	41.454	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	168	PRO	0	0.031	0.027	42.747	0.121	0.121	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.914	-0.949	44.206	7.231	7.231	0.000	0.000	0.000	0.000
133	A	170	LEU	0	-0.020	-0.013	38.675	0.064	0.064	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.056	-0.013	38.377	0.230	0.230	0.000	0.000	0.000	0.000
135	A	172	GLY	0	0.042	0.040	40.396	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.858	-0.949	39.158	7.611	7.611	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.002	0.001	36.137	0.262	0.262	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.009	0.008	33.485	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.039	-0.020	33.781	0.283	0.283	0.000	0.000	0.000	0.000
140	A	177	VAL	0	0.028	-0.009	28.149	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.761	-0.885	30.273	10.331	10.331	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.040	-0.026	32.236	0.135	0.135	0.000	0.000	0.000	0.000
143	A	180	THR	0	0.002	0.012	34.327	-0.217	-0.217	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.067	0.018	37.497	0.204	0.204	0.000	0.000	0.000	0.000
145	A	182	SER	0	0.042	0.015	39.370	0.067	0.067	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.024	-0.003	36.224	0.033	0.033	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.036	-0.015	32.043	0.229	0.229	0.000	0.000	0.000	0.000
148	A	185	GLN	0	0.020	0.026	35.566	0.160	0.160	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.879	0.914	37.662	-8.154	-8.154	0.000	0.000	0.000	0.000
150	A	187	HIS	0	-0.004	-0.010	29.476	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	188	ALA	0	-0.011	-0.016	34.402	0.119	0.119	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.919	-0.966	35.435	7.642	7.642	0.000	0.000	0.000	0.000
153	A	190	LEU	0	-0.072	-0.038	35.018	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	191	THR	0	-0.090	-0.042	30.693	0.189	0.189	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.013	0.033	32.848	0.196	0.196	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-1.039	-1.016	31.209	9.568	9.568	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.975	0.962	19.441	-12.834	-12.834	0.000	0.000	0.000	0.000
158	A	206	GLU	-1	-0.849	-0.906	17.445	14.996	14.996	0.000	0.000	0.000	0.000
159	A	207	PHE	0	-0.022	-0.009	13.392	-0.281	-0.281	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.024	0.024	12.054	0.813	0.813	0.000	0.000	0.000	0.000
161	A	209	SER	0	0.005	-0.014	7.416	1.958	1.958	0.000	0.000	0.000	0.000
162	A	210	PHE	0	0.053	0.035	6.165	-0.735	-0.735	0.000	0.000	0.000	0.000
163	A	211	GLN	0	-0.019	-0.029	7.039	3.093	3.093	0.000	0.000	0.000	0.000
164	A	212	ALA	0	0.025	0.019	8.465	-1.462	-1.462	0.000	0.000	0.000	0.000
165	A	213	MET	0	-0.046	-0.016	11.460	-1.205	-1.205	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.001	-0.004	7.417	-0.998	-0.998	0.000	0.000	0.000	0.000
167	A	215	ASP	-1	-0.823	-0.914	11.388	22.893	22.893	0.000	0.000	0.000	0.000
168	A	216	LEU	0	-0.050	-0.003	13.904	-1.396	-1.396	0.000	0.000	0.000	0.000
169	A	217	THR	0	-0.038	-0.040	14.070	-1.008	-1.008	0.000	0.000	0.000	0.000
170	A	218	ILE	0	0.008	0.014	11.712	-0.502	-0.502	0.000	0.000	0.000	0.000
171	A	219	ALA	0	-0.025	-0.015	15.817	-0.911	-0.911	0.000	0.000	0.000	0.000
172	A	220	ALA	0	-0.042	-0.017	19.138	-0.773	-0.773	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.039	-0.017	18.957	-0.827	-0.827	0.000	0.000	0.000	0.000
174	A	222	PRO	0	0.039	0.022	18.018	0.806	0.806	0.000	0.000	0.000	0.000
175	A	223	HIS	0	-0.037	-0.014	18.241	0.784	0.784	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.956	0.980	16.942	-17.569	-17.569	0.000	0.000	0.000	0.000
177	A	225	ASP	-1	-0.903	-0.947	13.562	23.812	23.812	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.122	0.040	9.991	0.417	0.417	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.937	0.995	9.037	-26.558	-26.558	0.000	0.000	0.000	0.000
180	A	228	SER	0	0.017	-0.017	10.058	0.823	0.823	0.000	0.000	0.000	0.000
181	A	229	LEU	0	-0.019	0.006	12.296	-0.160	-0.160	0.000	0.000	0.000	0.000
182	A	230	ARG	1	0.925	0.956	4.171	-52.991	-52.808	-0.001	-0.057	-0.125	0.000
183	A	231	ARG	1	0.875	0.961	9.033	-22.255	-22.255	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.016	0.008	10.384	-0.796	-0.796	0.000	0.000	0.000	0.000
185	A	233	VAL	0	0.002	-0.011	10.478	-1.404	-1.404	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.049	-0.017	7.921	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	235	HIS	0	-0.036	-0.015	10.149	-1.279	-1.279	0.000	0.000	0.000	0.000
188	A	236	ASN	0	-0.001	0.001	13.415	-1.960	-1.960	0.000	0.000	0.000	0.000
189	A	237	SER	0	-0.063	-0.009	11.127	-0.909	-0.909	0.000	0.000	0.000	0.000
190	A	238	ARG	1	0.964	0.970	11.777	-15.498	-15.498	0.000	0.000	0.000	0.000
191	A	239	ARG	1	0.912	0.983	6.389	-27.967	-27.967	0.000	0.000	0.000	0.000
192	A	240	LEU	0	-0.049	-0.021	11.754	-0.919	-0.919	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.850	-0.935	13.843	16.834	16.834	0.000	0.000	0.000	0.000
194	A	242	ASN	0	-0.055	-0.029	14.722	0.398	0.398	0.000	0.000	0.000	0.000
195	A	243	GLY	0	-0.022	-0.003	11.178	0.282	0.282	0.000	0.000	0.000	0.000
196	A	244	ASN	0	-0.054	-0.058	10.805	2.200	2.200	0.000	0.000	0.000	0.000
197	A	245	TRP	0	0.020	0.005	6.556	0.774	0.774	0.000	0.000	0.000	0.000
198	A	246	VAL	0	0.014	0.000	12.902	-1.006	-1.006	0.000	0.000	0.000	0.000
199	A	247	TRP	0	0.006	-0.009	14.477	1.232	1.232	0.000	0.000	0.000	0.000
200	A	248	ARG	1	0.902	0.950	13.162	-20.214	-20.214	0.000	0.000	0.000	0.000
201	A	249	TYR	0	-0.045	-0.016	18.274	-0.655	-0.655	0.000	0.000	0.000	0.000
202	A	250	ASP	-1	-0.778	-0.829	21.416	11.482	11.482	0.000	0.000	0.000	0.000
203	A	251	ALA	0	-0.066	-0.044	24.454	0.148	0.148	0.000	0.000	0.000	0.000
204	A	252	ILE	0	-0.008	-0.013	26.310	-0.236	-0.236	0.000	0.000	0.000	0.000
205	A	253	ARG	1	0.981	1.005	29.557	-8.886	-8.886	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.054	-0.009	32.782	-0.332	-0.332	0.000	0.000	0.000	0.000
207	A	255	PHE	0	0.040	0.015	30.796	0.231	0.231	0.000	0.000	0.000	0.000
208	A	256	GLY	0	0.010	-0.018	35.676	-0.135	-0.135	0.000	0.000	0.000	0.000
209	A	257	ASP	-1	-0.901	-0.937	38.884	7.042	7.042	0.000	0.000	0.000	0.000
210	A	258	PHE	0	0.030	-0.014	36.442	0.061	0.061	0.000	0.000	0.000	0.000
211	A	259	ALA	0	-0.019	-0.001	42.158	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.066	0.039	45.527	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.029	-0.016	38.639	0.002	0.002	0.000	0.000	0.000	0.000
214	A	262	TRP	0	-0.013	-0.016	43.054	0.045	0.045	0.000	0.000	0.000	0.000
215	A	263	ASP	-1	-0.899	-0.937	45.485	6.373	6.373	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-0.907	-0.977	43.857	7.141	7.141	0.000	0.000	0.000	0.000
217	A	265	VAL	0	-0.101	-0.050	42.731	0.030	0.030	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.847	-0.924	45.284	6.396	6.396	0.000	0.000	0.000	0.000
219	A	267	ALA	0	-0.084	-0.036	47.973	-0.107	-0.107	0.000	0.000	0.000	0.000
220	A	268	LEU	0	-0.058	-0.016	42.018	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	269	SER	0	-0.014	-0.001	46.496	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	270	ALA	0	0.015	0.013	42.481	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	271	PRO	0	-0.022	-0.006	43.159	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	272	ILE	0	0.021	0.023	39.143	0.227	0.227	0.000	0.000	0.000	0.000
225	A	273	THR	0	-0.033	0.003	37.531	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	274	LEU	0	0.001	0.003	35.454	0.229	0.229	0.000	0.000	0.000	0.000
227	A	275	VAL	0	0.026	0.019	31.515	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	276	ARG	1	0.952	0.968	33.077	-8.675	-8.675	0.000	0.000	0.000	0.000
229	A	277	GLY	0	-0.003	0.015	30.291	0.145	0.145	0.000	0.000	0.000	0.000
230	A	278	GLY	0	-0.001	-0.006	30.984	-0.222	-0.222	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.080	-0.045	29.185	-0.157	-0.157	0.000	0.000	0.000	0.000
232	A	280	SER	0	-0.093	-0.063	29.707	0.239	0.239	0.000	0.000	0.000	0.000
233	A	281	GLY	0	0.019	0.006	31.353	-0.289	-0.289	0.000	0.000	0.000	0.000
234	A	282	PHE	0	-0.061	-0.031	30.973	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	283	VAL	0	-0.006	0.015	33.545	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	284	THR	0	-0.006	-0.023	36.410	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	285	ASP	-1	-0.838	-0.927	39.653	7.625	7.625	0.000	0.000	0.000	0.000
238	A	286	GLN	0	-0.049	-0.023	42.548	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	287	ASP	-1	-0.767	-0.855	39.537	7.927	7.927	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.001	-0.007	40.552	0.042	0.042	0.000	0.000	0.000	0.000
241	A	289	ALA	0	-0.024	-0.020	42.263	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.953	-0.972	44.592	7.010	7.010	0.000	0.000	0.000	0.000
243	A	291	LEU	0	0.030	0.012	40.090	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	292	HIS	0	-0.027	-0.020	44.140	0.005	0.005	0.000	0.000	0.000	0.000
245	A	293	ARG	1	0.879	0.941	46.350	-6.612	-6.612	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.854	0.919	46.793	-6.704	-6.704	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.010	0.033	45.046	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	296	THR	0	0.008	-0.008	47.100	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	297	HIS	0	-0.031	-0.014	46.661	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	298	PHE	0	0.006	0.011	40.805	0.204	0.204	0.000	0.000	0.000	0.000
251	A	299	ARG	1	0.907	0.938	41.969	-7.478	-7.478	0.000	0.000	0.000	0.000
252	A	300	GLY	0	-0.025	0.000	42.479	0.003	0.003	0.000	0.000	0.000	0.000
253	A	301	VAL	0	-0.016	-0.015	37.798	0.164	0.164	0.000	0.000	0.000	0.000
254	A	302	HIS	0	0.013	0.017	35.424	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	303	ILE	0	-0.031	-0.016	35.057	0.229	0.229	0.000	0.000	0.000	0.000
256	A	304	VAL	0	0.035	0.020	29.264	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	305	GLU	-1	-0.912	-0.960	31.529	9.738	9.738	0.000	0.000	0.000	0.000
258	A	306	LYS	1	0.945	0.968	27.599	-10.550	-10.550	0.000	0.000	0.000	0.000
259	A	307	SER	0	0.053	0.027	26.448	0.733	0.733	0.000	0.000	0.000	0.000
260	A	308	GLY	0	-0.023	-0.002	25.930	-0.494	-0.494	0.000	0.000	0.000	0.000
261	A	309	HIS	1	0.850	0.889	26.518	-11.104	-11.104	0.000	0.000	0.000	0.000
262	A	310	SER	0	-0.003	-0.004	21.939	-0.333	-0.333	0.000	0.000	0.000	0.000
263	A	311	VAL	0	0.097	0.038	23.901	0.516	0.516	0.000	0.000	0.000	0.000
264	A	312	GLN	0	0.054	0.020	22.320	-0.241	-0.241	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.097	-0.041	19.638	0.749	0.749	0.000	0.000	0.000	0.000
266	A	314	ASP	-1	-0.896	-0.938	20.426	14.478	14.478	0.000	0.000	0.000	0.000
267	A	315	GLN	0	-0.081	-0.046	22.887	0.077	0.077	0.000	0.000	0.000	0.000
268	A	316	PRO	0	0.056	0.033	21.278	-0.584	-0.584	0.000	0.000	0.000	0.000
269	A	317	ARG	1	0.914	0.952	22.715	-14.073	-14.073	0.000	0.000	0.000	0.000
270	A	318	ALA	0	0.057	0.040	26.392	-0.341	-0.341	0.000	0.000	0.000	0.000
271	A	319	LEU	0	-0.006	-0.013	26.539	-0.332	-0.332	0.000	0.000	0.000	0.000
272	A	320	ILE	0	-0.018	0.009	24.771	-0.316	-0.316	0.000	0.000	0.000	0.000
273	A	321	GLU	-1	-0.981	-0.984	29.050	9.665	9.665	0.000	0.000	0.000	0.000
274	A	322	ILE	0	-0.031	-0.014	32.154	-0.307	-0.307	0.000	0.000	0.000	0.000
275	A	323	VAL	0	0.001	-0.012	30.301	-0.256	-0.256	0.000	0.000	0.000	0.000
276	A	324	ARG	1	0.944	0.969	30.021	-10.504	-10.504	0.000	0.000	0.000	0.000
277	A	325	GLY	0	-0.037	-0.012	34.293	-0.223	-0.223	0.000	0.000	0.000	0.000
278	A	326	VAL	0	-0.011	-0.003	36.220	-0.248	-0.248	0.000	0.000	0.000	0.000
279	A	327	LEU	0	-0.071	-0.005	33.628	-0.134	-0.134	0.000	0.000	0.000	0.000
280	A	328	ASP	-1	-0.909	-0.960	38.133	7.380	7.380	0.000	0.000	0.000	0.000
281	A	329	THR	0	-0.132	-0.060	37.309	-0.121	-0.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)