FMO DATABASE

FMODB ID: 6NL9Z

Calculation Name: 4V0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V0P

Chain ID: A

ChEMBL ID:

UniProt ID: P43357

Base Structure: X-ray

Registration Date: 2023-06-21

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2276026.026886
FMO2-HF: Nuclear repulsion	2193372.746273
FMO2-HF: Total energy	-82653.280612
FMO2-MP2: Total energy	-82894.700203

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:102:SER)

Summations of interaction energy for fragment #1(A:102:SER)

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.
-25.832	-25.122	14.469	-7.614	-7.566	-0.038

Interaction energy analysis for fragmet #1(A:102:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.026

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	104	GLU	-1	-0.812	-0.914	1.797	-14.723	-16.621	12.274	-5.680	-4.697	-0.052
4	A	105	PHE	0	-0.006	-0.004	2.426	-4.674	-2.794	2.185	-1.645	-2.420	0.013
5	A	106	GLN	0	0.038	0.007	3.883	-2.959	-2.231	0.010	-0.289	-0.449	0.001
6	A	107	ALA	0	0.026	0.041	5.831	-0.345	-0.345	0.000	0.000	0.000	0.000
7	A	108	ALA	0	-0.006	-0.004	7.342	-0.233	-0.233	0.000	0.000	0.000	0.000
8	A	109	LEU	0	-0.030	-0.016	7.852	-0.335	-0.335	0.000	0.000	0.000	0.000
9	A	110	SER	0	-0.014	-0.029	9.531	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	111	ARG	1	0.852	0.915	11.572	-0.594	-0.594	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.843	0.900	12.621	-0.847	-0.847	0.000	0.000	0.000	0.000
12	A	113	VAL	0	-0.009	0.002	13.412	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	114	ALA	0	0.026	0.020	15.672	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	115	GLU	-1	-0.770	-0.841	16.837	0.502	0.502	0.000	0.000	0.000	0.000
15	A	116	LEU	0	0.017	0.016	18.360	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	117	VAL	0	0.006	0.003	19.574	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	118	HIS	0	-0.017	-0.022	21.142	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	119	PHE	0	-0.021	-0.007	23.016	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	120	LEU	0	0.001	-0.011	22.876	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	121	LEU	0	0.015	0.011	25.087	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	122	LEU	0	-0.018	-0.004	27.059	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	123	LYS	1	0.789	0.881	28.859	-0.211	-0.211	0.000	0.000	0.000	0.000
23	A	124	TYR	0	-0.078	-0.064	29.971	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	125	ARG	1	0.813	0.906	30.790	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	126	ALA	0	-0.025	-0.005	33.530	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	127	ARG	1	0.895	0.947	34.903	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	128	GLU	-1	-0.882	-0.920	33.403	0.166	0.166	0.000	0.000	0.000	0.000
28	A	129	PRO	0	-0.017	-0.017	33.066	0.010	0.010	0.000	0.000	0.000	0.000
29	A	130	VAL	0	-0.007	0.008	27.746	0.003	0.003	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.014	-0.026	29.765	0.009	0.009	0.000	0.000	0.000	0.000
31	A	132	LYS	1	0.990	0.980	23.157	-0.332	-0.332	0.000	0.000	0.000	0.000
32	A	133	ALA	0	-0.009	0.002	24.960	0.028	0.028	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.756	-0.843	25.949	0.228	0.228	0.000	0.000	0.000	0.000
34	A	135	MET	0	-0.034	0.001	22.790	0.028	0.028	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.027	-0.006	19.970	0.039	0.039	0.000	0.000	0.000	0.000
36	A	137	GLY	0	0.002	-0.001	21.360	0.029	0.029	0.000	0.000	0.000	0.000
37	A	138	SER	0	-0.063	-0.033	21.858	0.009	0.009	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.036	-0.009	16.181	0.036	0.036	0.000	0.000	0.000	0.000
39	A	140	VAL	0	0.035	0.010	18.205	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	141	GLY	0	0.029	0.012	16.723	0.077	0.077	0.000	0.000	0.000	0.000
41	A	142	ASN	0	0.029	-0.010	13.381	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	143	TRP	0	0.014	0.010	7.895	0.039	0.039	0.000	0.000	0.000	0.000
43	A	144	GLN	0	-0.004	0.005	13.750	0.013	0.013	0.000	0.000	0.000	0.000
44	A	145	TYR	0	-0.035	-0.007	12.476	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	146	PHE	0	-0.001	-0.007	9.183	0.074	0.074	0.000	0.000	0.000	0.000
46	A	147	PHE	0	0.039	0.021	13.267	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	148	PRO	0	0.011	0.000	15.884	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	149	VAL	0	0.018	0.022	11.198	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	150	ILE	0	-0.011	-0.004	13.067	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	151	PHE	0	0.029	0.006	15.174	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	152	SER	0	0.006	-0.006	17.169	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.974	0.998	10.205	-1.211	-1.211	0.000	0.000	0.000	0.000
53	A	154	ALA	0	0.031	0.025	17.039	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	155	SER	0	0.029	0.005	19.479	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	156	SER	0	-0.019	-0.020	19.699	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	157	SER	0	-0.030	-0.027	18.939	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	158	LEU	0	-0.031	-0.012	21.502	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	159	GLN	0	-0.040	-0.031	24.858	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.006	-0.003	22.083	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	161	VAL	0	-0.001	0.001	22.029	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	162	PHE	0	0.009	-0.012	23.267	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.034	0.023	27.993	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.044	-0.027	28.344	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	165	GLU	-1	-0.716	-0.850	28.005	0.209	0.209	0.000	0.000	0.000	0.000
65	A	166	LEU	0	0.003	0.006	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	167	MET	0	-0.024	-0.021	28.509	0.000	0.000	0.000	0.000	0.000	0.000
67	A	168	GLU	-1	-0.805	-0.868	29.161	0.235	0.235	0.000	0.000	0.000	0.000
68	A	169	VAL	0	-0.014	-0.019	31.450	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.792	-0.891	33.972	0.161	0.161	0.000	0.000	0.000	0.000
70	A	171	PRO	0	-0.021	0.001	32.696	0.012	0.012	0.000	0.000	0.000	0.000
71	A	172	ILE	0	-0.067	-0.035	33.059	0.006	0.006	0.000	0.000	0.000	0.000
72	A	173	GLY	0	-0.001	-0.016	33.022	0.008	0.008	0.000	0.000	0.000	0.000
73	A	174	HIS	1	0.739	0.866	28.805	-0.210	-0.210	0.000	0.000	0.000	0.000
74	A	175	LEU	0	0.054	0.025	29.967	0.016	0.016	0.000	0.000	0.000	0.000
75	A	176	TYR	0	-0.069	-0.063	26.869	0.010	0.010	0.000	0.000	0.000	0.000
76	A	177	ILE	0	0.024	0.009	31.341	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	178	PHE	0	0.022	0.001	27.628	0.013	0.013	0.000	0.000	0.000	0.000
78	A	179	ALA	0	-0.016	0.001	32.461	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	180	THR	0	0.023	0.009	32.682	0.013	0.013	0.000	0.000	0.000	0.000
80	A	181	CYS	0	-0.095	-0.032	30.345	0.002	0.002	0.000	0.000	0.000	0.000
81	A	182	LEU	0	-0.036	-0.031	33.046	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	183	GLY	0	-0.040	-0.006	36.128	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	184	LEU	0	-0.023	0.004	36.624	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	185	SER	0	-0.084	-0.063	38.679	0.005	0.005	0.000	0.000	0.000	0.000
85	A	186	TYR	0	0.007	0.002	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.766	-0.862	34.264	0.128	0.128	0.000	0.000	0.000	0.000
87	A	188	GLY	0	0.043	0.028	34.825	0.004	0.004	0.000	0.000	0.000	0.000
88	A	189	LEU	0	-0.041	-0.006	32.745	0.000	0.000	0.000	0.000	0.000	0.000
89	A	190	LEU	0	0.026	0.005	36.679	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	191	GLY	0	0.032	0.018	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	192	ASP	-1	-0.831	-0.926	34.810	0.137	0.137	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.032	-0.013	35.800	0.001	0.001	0.000	0.000	0.000	0.000
93	A	194	GLN	0	-0.044	-0.014	30.761	0.013	0.013	0.000	0.000	0.000	0.000
94	A	195	ILE	0	-0.025	-0.009	31.036	0.003	0.003	0.000	0.000	0.000	0.000
95	A	196	MET	0	0.018	0.008	27.341	0.007	0.007	0.000	0.000	0.000	0.000
96	A	197	PRO	0	-0.012	-0.001	29.110	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	198	LYS	1	0.864	0.908	30.454	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.043	0.031	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	200	GLY	0	0.004	0.013	29.207	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	201	LEU	0	0.032	0.004	28.044	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	202	LEU	0	-0.015	0.011	31.312	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	203	ILE	0	-0.007	-0.018	32.435	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	204	ILE	0	0.002	0.002	27.623	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	205	VAL	0	0.011	0.004	32.087	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	206	LEU	0	-0.014	-0.002	35.324	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	207	ALA	0	-0.002	-0.020	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	208	ILE	0	-0.044	-0.011	32.125	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	209	ILE	0	0.015	0.010	35.238	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	210	ALA	0	-0.045	-0.026	37.394	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	211	ARG	1	0.866	0.941	30.345	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	212	GLU	-1	-0.929	-0.959	37.158	0.039	0.039	0.000	0.000	0.000	0.000
112	A	213	GLY	0	0.023	0.013	40.143	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	214	ASP	-1	-0.944	-0.955	43.012	0.046	0.046	0.000	0.000	0.000	0.000
114	A	215	CYS	0	-0.124	-0.073	44.205	0.001	0.001	0.000	0.000	0.000	0.000
115	A	216	ALA	0	0.043	0.026	40.137	0.000	0.000	0.000	0.000	0.000	0.000
116	A	217	PRO	0	0.039	0.028	41.207	0.001	0.001	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.754	-0.861	40.753	0.032	0.032	0.000	0.000	0.000	0.000
118	A	219	GLU	-1	-0.900	-0.960	39.251	0.025	0.025	0.000	0.000	0.000	0.000
119	A	220	LYS	1	0.823	0.906	33.360	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	221	ILE	0	-0.017	-0.009	35.531	0.006	0.006	0.000	0.000	0.000	0.000
121	A	222	TRP	0	-0.038	-0.057	34.736	0.006	0.006	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.883	-0.919	32.613	0.028	0.028	0.000	0.000	0.000	0.000
123	A	224	GLU	-1	-0.840	-0.912	30.769	0.066	0.066	0.000	0.000	0.000	0.000
124	A	225	LEU	0	-0.029	-0.021	29.676	0.009	0.009	0.000	0.000	0.000	0.000
125	A	226	SER	0	-0.066	-0.041	29.572	0.003	0.003	0.000	0.000	0.000	0.000
126	A	227	VAL	0	-0.016	0.003	24.676	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	228	LEU	0	-0.059	-0.023	24.771	0.013	0.013	0.000	0.000	0.000	0.000
128	A	229	GLU	-1	-0.898	-0.970	19.520	0.125	0.125	0.000	0.000	0.000	0.000
129	A	230	VAL	0	-0.063	-0.023	23.843	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	231	PHE	0	0.013	0.000	25.884	0.000	0.000	0.000	0.000	0.000	0.000
131	A	232	GLU	-1	-0.880	-0.923	25.173	0.057	0.057	0.000	0.000	0.000	0.000
132	A	233	GLY	0	0.024	0.027	26.242	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.797	0.894	27.517	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.821	-0.914	30.809	0.037	0.037	0.000	0.000	0.000	0.000
135	A	236	ASP	-1	-0.939	-0.963	33.940	0.007	0.007	0.000	0.000	0.000	0.000
136	A	237	SER	0	-0.064	-0.040	34.560	0.000	0.000	0.000	0.000	0.000	0.000
137	A	238	ILE	0	-0.010	-0.016	36.951	0.001	0.001	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.065	-0.023	39.194	0.000	0.000	0.000	0.000	0.000	0.000
139	A	240	GLY	0	0.016	0.003	40.004	0.001	0.001	0.000	0.000	0.000	0.000
140	A	241	ASP	-1	-0.779	-0.880	35.493	0.037	0.037	0.000	0.000	0.000	0.000
141	A	242	PRO	0	0.019	0.009	33.157	0.004	0.004	0.000	0.000	0.000	0.000
142	A	243	LYS	1	0.819	0.889	32.571	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	244	LYS	1	0.873	0.941	34.713	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	245	LEU	0	0.004	0.011	37.831	0.003	0.003	0.000	0.000	0.000	0.000
145	A	246	LEU	0	-0.024	0.005	32.829	0.003	0.003	0.000	0.000	0.000	0.000
146	A	247	THR	0	-0.017	-0.021	36.954	0.001	0.001	0.000	0.000	0.000	0.000
147	A	248	GLN	0	0.006	-0.004	38.959	0.001	0.001	0.000	0.000	0.000	0.000
148	A	249	HIS	0	-0.029	-0.019	38.497	0.003	0.003	0.000	0.000	0.000	0.000
149	A	250	PHE	0	0.052	0.012	34.612	0.000	0.000	0.000	0.000	0.000	0.000
150	A	251	VAL	0	0.002	0.016	40.882	0.000	0.000	0.000	0.000	0.000	0.000
151	A	252	GLN	0	-0.050	-0.020	44.264	0.000	0.000	0.000	0.000	0.000	0.000
152	A	253	GLU	-1	-0.876	-0.925	41.334	0.077	0.077	0.000	0.000	0.000	0.000
153	A	254	ASN	0	-0.057	-0.030	44.420	0.002	0.002	0.000	0.000	0.000	0.000
154	A	255	TYR	0	-0.039	-0.056	40.943	0.000	0.000	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.034	-0.013	39.190	0.001	0.001	0.000	0.000	0.000	0.000
156	A	257	GLU	-1	-0.907	-0.966	43.596	0.042	0.042	0.000	0.000	0.000	0.000
157	A	258	TYR	0	-0.073	-0.057	44.576	0.001	0.001	0.000	0.000	0.000	0.000
158	A	259	ARG	1	0.841	0.908	47.069	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	260	GLN	0	-0.012	-0.002	48.855	0.001	0.001	0.000	0.000	0.000	0.000
160	A	261	VAL	0	-0.009	0.001	47.948	0.001	0.001	0.000	0.000	0.000	0.000
161	A	262	PRO	0	0.015	0.000	50.824	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	263	GLY	0	-0.022	-0.009	54.244	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	264	SER	0	-0.059	-0.027	51.788	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	265	ASP	-1	-0.882	-0.944	53.784	0.010	0.010	0.000	0.000	0.000	0.000
165	A	266	PRO	0	-0.014	-0.015	51.852	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	267	ALA	0	-0.024	-0.002	52.294	0.001	0.001	0.000	0.000	0.000	0.000
167	A	268	CYS	0	-0.021	0.000	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	269	TYR	0	0.016	0.004	46.295	0.001	0.001	0.000	0.000	0.000	0.000
169	A	270	GLU	-1	-0.768	-0.863	44.560	0.032	0.032	0.000	0.000	0.000	0.000
170	A	271	PHE	0	-0.002	-0.006	41.601	0.001	0.001	0.000	0.000	0.000	0.000
171	A	272	LEU	0	0.011	0.005	43.898	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	273	TRP	0	-0.016	-0.024	39.006	0.004	0.004	0.000	0.000	0.000	0.000
173	A	274	GLY	0	0.035	0.031	44.105	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.008	-0.016	45.985	0.003	0.003	0.000	0.000	0.000	0.000
175	A	276	ARG	1	0.814	0.890	43.258	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	277	ALA	0	0.017	0.007	41.802	0.004	0.004	0.000	0.000	0.000	0.000
177	A	278	LEU	0	-0.033	-0.019	43.219	0.003	0.003	0.000	0.000	0.000	0.000
178	A	279	VAL	0	-0.030	0.008	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	280	GLU	-1	-0.720	-0.798	41.818	0.090	0.090	0.000	0.000	0.000	0.000
180	A	281	THR	0	-0.046	-0.044	38.476	0.005	0.005	0.000	0.000	0.000	0.000
181	A	282	SER	0	0.041	0.008	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	283	TYR	0	0.049	0.009	39.778	0.008	0.008	0.000	0.000	0.000	0.000
183	A	284	VAL	0	-0.009	-0.001	38.360	0.004	0.004	0.000	0.000	0.000	0.000
184	A	285	LYS	1	0.893	0.963	37.487	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	286	VAL	0	0.041	0.023	34.932	0.009	0.009	0.000	0.000	0.000	0.000
186	A	287	LEU	0	0.004	0.006	33.806	0.010	0.010	0.000	0.000	0.000	0.000
187	A	288	HIS	0	-0.022	-0.005	32.745	0.009	0.009	0.000	0.000	0.000	0.000
188	A	289	HIS	0	0.012	-0.003	30.059	0.010	0.010	0.000	0.000	0.000	0.000
189	A	290	MET	0	0.008	0.006	28.216	0.014	0.014	0.000	0.000	0.000	0.000
190	A	291	VAL	0	-0.001	0.009	27.847	0.012	0.012	0.000	0.000	0.000	0.000
191	A	292	LYS	1	0.790	0.902	27.203	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	293	ILE	0	-0.020	-0.020	25.536	0.020	0.020	0.000	0.000	0.000	0.000
193	A	294	SER	0	-0.050	-0.014	23.471	0.019	0.019	0.000	0.000	0.000	0.000
194	A	295	GLY	0	0.009	0.010	22.352	0.018	0.018	0.000	0.000	0.000	0.000
195	A	296	GLY	0	-0.023	-0.002	23.427	0.001	0.001	0.000	0.000	0.000	0.000
196	A	297	PRO	0	-0.024	-0.020	25.386	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	298	HIS	0	0.016	-0.001	20.188	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	299	ILE	0	-0.043	-0.028	24.094	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	300	SER	0	0.006	0.008	23.531	0.004	0.004	0.000	0.000	0.000	0.000
200	A	301	TYR	0	-0.043	-0.018	24.619	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.042	0.038	25.728	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	303	PRO	0	0.028	0.019	25.176	0.003	0.003	0.000	0.000	0.000	0.000
203	A	304	LEU	0	0.031	-0.009	27.127	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	305	HIS	0	-0.085	-0.058	26.196	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	306	GLU	-1	-0.859	-0.929	28.152	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	307	TRP	0	-0.054	-0.026	29.910	0.003	0.003	0.000	0.000	0.000	0.000
207	A	308	VAL	0	-0.019	0.010	33.664	0.003	0.003	0.000	0.000	0.000	0.000
208	A	309	LEU	0	0.058	0.040	35.262	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	310	ARG	1	0.859	0.926	31.912	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:SER)