FMO DATABASE

FMODB ID: K92J3

Calculation Name: 4EN2-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EN2

Chain ID: M

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3289344.246278
FMO2-HF: Nuclear repulsion	3186924.535916
FMO2-HF: Total energy	-102419.710362
FMO2-MP2: Total energy	-102722.667903

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(M:158:SER)

Summations of interaction energy for fragment #1(M:158: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.
-9.061	-6.334	7.553	-4.991	-5.288	-0.035

Interaction energy analysis for fragmet #1(M:158:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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	M	160	ARG	1	0.785	0.869	3.516	1.374	2.771	0.019	-0.653	-0.763	0.001
4	M	161	SER	0	0.052	0.023	4.809	1.072	1.072	0.000	0.000	0.000	0.000
5	M	162	GLU	-1	-0.854	-0.917	6.906	-1.318	-1.318	0.000	0.000	0.000	0.000
6	M	163	GLY	0	-0.038	-0.038	9.232	-0.032	-0.032	0.000	0.000	0.000	0.000
7	M	164	ILE	0	0.015	0.033	4.438	-0.006	0.057	-0.001	-0.003	-0.060	0.000
8	M	165	LYS	1	0.928	0.956	8.293	1.127	1.127	0.000	0.000	0.000	0.000
9	M	166	TYR	0	-0.013	-0.030	5.755	0.328	0.328	0.000	0.000	0.000	0.000
10	M	167	ARG	1	0.903	0.952	12.356	0.728	0.728	0.000	0.000	0.000	0.000
11	M	168	LYS	1	0.960	0.963	14.694	0.659	0.659	0.000	0.000	0.000	0.000
12	M	169	ASN	0	0.044	0.075	13.273	-0.258	-0.258	0.000	0.000	0.000	0.000
13	M	170	GLU	-1	-0.916	-0.973	12.822	-0.616	-0.616	0.000	0.000	0.000	0.000
14	M	171	VAL	0	-0.012	-0.002	11.361	-0.210	-0.210	0.000	0.000	0.000	0.000
15	M	172	PHE	0	-0.001	0.005	12.081	0.161	0.161	0.000	0.000	0.000	0.000
16	M	173	LEU	0	-0.021	-0.017	12.497	-0.041	-0.041	0.000	0.000	0.000	0.000
17	M	174	ASP	-1	-0.833	-0.912	14.589	-0.262	-0.262	0.000	0.000	0.000	0.000
18	M	175	VAL	0	-0.003	-0.004	16.140	0.034	0.034	0.000	0.000	0.000	0.000
19	M	176	ILE	0	0.005	0.003	16.303	0.004	0.004	0.000	0.000	0.000	0.000
20	M	177	GLU	-1	-0.737	-0.809	19.865	0.003	0.003	0.000	0.000	0.000	0.000
21	M	178	ALA	0	0.028	0.012	22.985	-0.007	-0.007	0.000	0.000	0.000	0.000
22	M	179	VAL	0	-0.029	-0.019	24.557	-0.003	-0.003	0.000	0.000	0.000	0.000
23	M	180	ASN	0	-0.010	0.003	26.847	0.006	0.006	0.000	0.000	0.000	0.000
24	M	181	LEU	0	-0.028	-0.027	30.131	-0.009	-0.009	0.000	0.000	0.000	0.000
25	M	182	LEU	0	-0.009	0.017	33.839	0.005	0.005	0.000	0.000	0.000	0.000
26	M	183	VAL	0	0.005	0.015	36.840	-0.005	-0.005	0.000	0.000	0.000	0.000
27	M	184	SER	0	0.023	-0.009	40.253	0.005	0.005	0.000	0.000	0.000	0.000
28	M	185	ALA	0	0.038	0.032	43.548	-0.003	-0.003	0.000	0.000	0.000	0.000
29	M	186	ASN	0	-0.016	-0.011	46.269	-0.002	-0.002	0.000	0.000	0.000	0.000
30	M	187	GLY	0	0.033	0.011	44.364	-0.003	-0.003	0.000	0.000	0.000	0.000
31	M	188	ASN	0	-0.045	-0.025	44.023	-0.004	-0.004	0.000	0.000	0.000	0.000
32	M	189	VAL	0	-0.002	-0.019	37.956	0.004	0.004	0.000	0.000	0.000	0.000
33	M	190	LEU	0	-0.045	-0.010	39.502	0.000	0.000	0.000	0.000	0.000	0.000
34	M	191	ARG	1	0.921	0.949	30.186	-0.094	-0.094	0.000	0.000	0.000	0.000
35	M	192	SER	0	-0.007	-0.020	33.638	-0.001	-0.001	0.000	0.000	0.000	0.000
36	M	193	GLU	-1	-0.864	-0.917	28.336	0.101	0.101	0.000	0.000	0.000	0.000
37	M	194	ILE	0	-0.048	-0.007	25.244	-0.001	-0.001	0.000	0.000	0.000	0.000
38	M	195	VAL	0	0.000	-0.005	21.939	0.006	0.006	0.000	0.000	0.000	0.000
39	M	196	GLY	0	0.024	0.008	21.445	-0.005	-0.005	0.000	0.000	0.000	0.000
40	M	197	SER	0	-0.057	-0.034	15.957	0.008	0.008	0.000	0.000	0.000	0.000
41	M	198	ILE	0	-0.003	-0.002	14.135	-0.047	-0.047	0.000	0.000	0.000	0.000
42	M	199	LYS	1	0.886	0.959	11.790	-0.098	-0.098	0.000	0.000	0.000	0.000
43	M	200	MET	0	-0.009	-0.008	9.610	-0.034	-0.034	0.000	0.000	0.000	0.000
44	M	201	ARG	1	0.973	0.996	7.994	0.675	0.675	0.000	0.000	0.000	0.000
45	M	202	VAL	0	-0.044	-0.030	6.711	0.321	0.321	0.000	0.000	0.000	0.000
46	M	203	PHE	0	0.011	0.013	7.118	-0.619	-0.619	0.000	0.000	0.000	0.000
47	M	204	LEU	0	0.014	0.012	8.508	0.430	0.430	0.000	0.000	0.000	0.000
48	M	205	SER	0	0.002	-0.026	9.060	-0.356	-0.356	0.000	0.000	0.000	0.000
49	M	206	GLY	0	-0.008	0.028	10.613	0.133	0.133	0.000	0.000	0.000	0.000
50	M	207	MET	0	-0.016	0.008	9.554	-0.395	-0.395	0.000	0.000	0.000	0.000
51	M	208	PRO	0	0.013	0.020	10.475	0.197	0.197	0.000	0.000	0.000	0.000
52	M	209	GLU	-1	-0.818	-0.906	12.740	-0.459	-0.459	0.000	0.000	0.000	0.000
53	M	210	LEU	0	-0.005	-0.007	12.079	0.017	0.017	0.000	0.000	0.000	0.000
54	M	211	ARG	1	0.927	0.954	15.337	0.331	0.331	0.000	0.000	0.000	0.000
55	M	212	LEU	0	0.009	0.013	16.305	-0.022	-0.022	0.000	0.000	0.000	0.000
56	M	213	GLY	0	0.007	0.007	18.598	0.037	0.037	0.000	0.000	0.000	0.000
57	M	214	LEU	0	0.068	0.024	19.929	-0.010	-0.010	0.000	0.000	0.000	0.000
58	M	215	ASN	0	-0.035	0.006	23.517	0.001	0.001	0.000	0.000	0.000	0.000
59	M	216	ASP	-1	-0.762	-0.877	24.871	-0.031	-0.031	0.000	0.000	0.000	0.000
60	M	217	LYS	1	0.983	0.982	26.844	0.006	0.006	0.000	0.000	0.000	0.000
61	M	218	VAL	0	0.037	0.028	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
62	M	219	LEU	0	0.015	0.020	25.530	-0.005	-0.005	0.000	0.000	0.000	0.000
63	M	220	PHE	0	-0.046	-0.030	28.514	-0.010	-0.010	0.000	0.000	0.000	0.000
64	M	221	ASP	-1	-0.878	-0.946	31.651	-0.035	-0.035	0.000	0.000	0.000	0.000
65	M	222	ASN	0	0.005	0.005	30.871	0.003	0.003	0.000	0.000	0.000	0.000
66	M	223	THR	0	-0.078	-0.036	30.037	-0.008	-0.008	0.000	0.000	0.000	0.000
67	M	224	GLY	0	0.029	0.019	33.308	-0.006	-0.006	0.000	0.000	0.000	0.000
68	M	225	ARG	1	0.831	0.891	28.790	0.109	0.109	0.000	0.000	0.000	0.000
69	M	226	GLY	0	0.109	0.060	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
70	M	227	LYS	1	0.902	0.948	36.358	0.043	0.043	0.000	0.000	0.000	0.000
71	M	228	SER	0	-0.056	-0.013	34.114	-0.002	-0.002	0.000	0.000	0.000	0.000
72	M	229	LYS	1	0.934	0.961	33.425	0.050	0.050	0.000	0.000	0.000	0.000
73	M	230	SER	0	-0.015	0.003	30.174	-0.007	-0.007	0.000	0.000	0.000	0.000
74	M	231	VAL	0	-0.002	0.006	26.887	0.005	0.005	0.000	0.000	0.000	0.000
75	M	232	GLU	-1	-0.914	-0.966	28.338	0.001	0.001	0.000	0.000	0.000	0.000
76	M	233	LEU	0	-0.053	-0.012	22.989	0.007	0.007	0.000	0.000	0.000	0.000
77	M	234	GLU	-1	-0.797	-0.908	26.149	0.053	0.053	0.000	0.000	0.000	0.000
78	M	235	ASP	-1	-0.872	-0.927	23.720	0.178	0.178	0.000	0.000	0.000	0.000
79	M	236	VAL	0	-0.001	0.006	20.084	0.012	0.012	0.000	0.000	0.000	0.000
80	M	237	LYS	1	0.828	0.899	18.056	-0.204	-0.204	0.000	0.000	0.000	0.000
81	M	238	PHE	0	0.008	-0.012	15.232	-0.028	-0.028	0.000	0.000	0.000	0.000
82	M	239	HIS	0	0.063	0.032	7.186	-0.318	-0.318	0.000	0.000	0.000	0.000
83	M	240	GLN	0	0.043	0.006	10.096	0.059	0.059	0.000	0.000	0.000	0.000
84	M	241	CYS	0	-0.084	-0.029	9.312	-0.143	-0.143	0.000	0.000	0.000	0.000
85	M	242	VAL	0	-0.050	-0.018	11.385	-0.126	-0.126	0.000	0.000	0.000	0.000
86	M	243	ARG	1	0.797	0.882	14.581	0.359	0.359	0.000	0.000	0.000	0.000
87	M	244	LEU	0	0.068	0.020	17.738	-0.021	-0.021	0.000	0.000	0.000	0.000
88	M	245	SER	0	0.078	0.058	20.145	-0.014	-0.014	0.000	0.000	0.000	0.000
89	M	246	ARG	1	0.897	0.946	19.466	0.185	0.185	0.000	0.000	0.000	0.000
90	M	247	PHE	0	0.022	0.012	20.604	-0.002	-0.002	0.000	0.000	0.000	0.000
91	M	248	GLU	-1	-0.932	-0.980	22.627	0.054	0.054	0.000	0.000	0.000	0.000
92	M	249	ASN	0	-0.074	-0.030	25.464	0.005	0.005	0.000	0.000	0.000	0.000
93	M	250	ASP	-1	-0.861	-0.922	25.404	-0.103	-0.103	0.000	0.000	0.000	0.000
94	M	251	ARG	1	0.820	0.881	24.614	0.010	0.010	0.000	0.000	0.000	0.000
95	M	252	THR	0	-0.089	-0.048	20.652	-0.026	-0.026	0.000	0.000	0.000	0.000
96	M	253	ILE	0	-0.008	0.005	16.402	0.014	0.014	0.000	0.000	0.000	0.000
97	M	254	SER	0	-0.046	-0.030	17.192	-0.044	-0.044	0.000	0.000	0.000	0.000
98	M	255	PHE	0	0.074	0.010	10.900	0.081	0.081	0.000	0.000	0.000	0.000
99	M	256	ILE	0	0.030	0.028	9.871	-0.021	-0.021	0.000	0.000	0.000	0.000
100	M	257	PRO	0	-0.023	0.001	7.719	0.148	0.148	0.000	0.000	0.000	0.000
101	M	258	PRO	0	0.043	0.019	3.315	-0.686	-0.366	0.012	-0.083	-0.248	0.000
102	M	259	ASP	-1	-0.847	-0.917	2.133	-5.358	-4.172	1.653	-1.274	-1.564	0.000
103	M	260	GLY	0	0.027	0.019	1.989	-8.104	-8.512	5.872	-2.969	-2.496	-0.036
104	M	261	GLU	-1	-0.954	-0.981	4.465	0.587	0.639	-0.001	-0.006	-0.044	0.000
105	M	262	PHE	0	0.000	-0.015	5.056	0.860	0.977	-0.001	-0.003	-0.113	0.000
106	M	263	GLU	-1	-0.866	-0.938	7.322	0.004	0.004	0.000	0.000	0.000	0.000
107	M	264	LEU	0	-0.024	0.005	10.812	0.084	0.084	0.000	0.000	0.000	0.000
108	M	265	MET	0	0.017	0.002	12.064	0.025	0.025	0.000	0.000	0.000	0.000
109	M	266	SER	0	0.015	0.019	15.550	-0.004	-0.004	0.000	0.000	0.000	0.000
110	M	267	TYR	0	-0.032	-0.053	18.238	-0.014	-0.014	0.000	0.000	0.000	0.000
111	M	268	ARG	1	0.982	0.995	21.949	-0.145	-0.145	0.000	0.000	0.000	0.000
112	M	269	LEU	0	-0.001	-0.001	25.440	-0.017	-0.017	0.000	0.000	0.000	0.000
113	M	270	ASN	0	-0.029	0.002	28.687	0.007	0.007	0.000	0.000	0.000	0.000
114	M	271	THR	0	0.048	0.014	31.627	-0.006	-0.006	0.000	0.000	0.000	0.000
115	M	272	HIS	0	-0.043	-0.016	33.643	0.006	0.006	0.000	0.000	0.000	0.000
116	M	273	VAL	0	0.001	0.009	34.148	-0.005	-0.005	0.000	0.000	0.000	0.000
117	M	274	LYS	1	0.959	0.963	36.671	0.009	0.009	0.000	0.000	0.000	0.000
118	M	275	PRO	0	0.050	0.034	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
119	M	276	LEU	0	0.030	0.042	30.671	-0.006	-0.006	0.000	0.000	0.000	0.000
120	M	277	ILE	0	0.007	0.001	33.678	-0.007	-0.007	0.000	0.000	0.000	0.000
121	M	278	TRP	0	-0.012	0.023	36.778	0.007	0.007	0.000	0.000	0.000	0.000
122	M	279	ILE	0	0.014	0.001	38.654	-0.003	-0.003	0.000	0.000	0.000	0.000
123	M	280	GLU	-1	-0.907	-0.934	41.793	0.018	0.018	0.000	0.000	0.000	0.000
124	M	281	SER	0	-0.022	-0.021	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
125	M	282	VAL	0	0.006	0.011	46.801	0.002	0.002	0.000	0.000	0.000	0.000
126	M	283	ILE	0	-0.001	0.002	48.752	0.000	0.000	0.000	0.000	0.000	0.000
127	M	284	GLU	-1	-0.876	-0.950	52.167	0.020	0.020	0.000	0.000	0.000	0.000
128	M	285	LYS	1	0.970	0.968	55.288	-0.028	-0.028	0.000	0.000	0.000	0.000
129	M	286	HIS	0	-0.006	0.086	55.976	-0.001	-0.001	0.000	0.000	0.000	0.000
130	M	287	SER	0	0.040	-0.074	57.963	-0.002	-0.002	0.000	0.000	0.000	0.000
131	M	288	HIS	0	0.019	0.051	59.807	0.002	0.002	0.000	0.000	0.000	0.000
132	M	289	SER	0	-0.004	-0.011	58.935	0.000	0.000	0.000	0.000	0.000	0.000
133	M	290	ARG	1	0.823	0.876	53.223	-0.028	-0.028	0.000	0.000	0.000	0.000
134	M	291	ILE	0	-0.054	-0.019	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
135	M	292	GLU	-1	-0.871	-0.958	52.336	0.020	0.020	0.000	0.000	0.000	0.000
136	M	293	TYR	0	0.007	0.018	46.329	0.001	0.001	0.000	0.000	0.000	0.000
137	M	294	MET	0	0.002	0.007	48.721	-0.003	-0.003	0.000	0.000	0.000	0.000
138	M	295	VAL	0	0.011	-0.011	43.648	0.001	0.001	0.000	0.000	0.000	0.000
139	M	296	LYS	1	0.988	0.970	45.617	-0.013	-0.013	0.000	0.000	0.000	0.000
140	M	297	ALA	0	0.005	0.006	40.094	0.003	0.003	0.000	0.000	0.000	0.000
141	M	298	LYS	1	0.971	0.980	41.381	-0.009	-0.009	0.000	0.000	0.000	0.000
142	M	299	SER	0	-0.032	-0.011	37.311	0.004	0.004	0.000	0.000	0.000	0.000
143	M	300	GLN	0	-0.095	-0.085	37.934	-0.006	-0.006	0.000	0.000	0.000	0.000
144	M	301	PHE	0	-0.015	0.007	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
145	M	302	LYS	1	0.935	0.944	35.152	0.042	0.042	0.000	0.000	0.000	0.000
146	M	303	ARG	1	1.040	1.012	36.321	0.032	0.032	0.000	0.000	0.000	0.000
147	M	304	ARG	1	0.936	0.976	34.316	0.071	0.071	0.000	0.000	0.000	0.000
148	M	305	SER	0	0.027	0.023	31.769	-0.006	-0.006	0.000	0.000	0.000	0.000
149	M	306	THR	0	-0.018	-0.015	31.962	0.007	0.007	0.000	0.000	0.000	0.000
150	M	307	ALA	0	-0.001	0.020	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
151	M	308	ASN	0	0.010	-0.017	27.488	-0.003	-0.003	0.000	0.000	0.000	0.000
152	M	309	ASN	0	-0.042	-0.045	27.396	0.007	0.007	0.000	0.000	0.000	0.000
153	M	310	VAL	0	0.028	0.014	30.190	0.008	0.008	0.000	0.000	0.000	0.000
154	M	311	GLU	-1	-0.919	-0.958	31.197	0.065	0.065	0.000	0.000	0.000	0.000
155	M	312	ILE	0	-0.017	-0.022	33.864	0.006	0.006	0.000	0.000	0.000	0.000
156	M	313	HIS	1	0.795	0.913	32.645	-0.076	-0.076	0.000	0.000	0.000	0.000
157	M	314	ILE	0	0.034	-0.005	37.190	0.000	0.000	0.000	0.000	0.000	0.000
158	M	315	PRO	0	0.026	0.034	40.131	0.000	0.000	0.000	0.000	0.000	0.000
159	M	316	VAL	0	-0.051	-0.021	42.128	-0.005	-0.005	0.000	0.000	0.000	0.000
160	M	317	PRO	0	-0.055	-0.052	45.125	0.004	0.004	0.000	0.000	0.000	0.000
161	M	318	ASN	0	0.070	0.035	46.152	-0.004	-0.004	0.000	0.000	0.000	0.000
162	M	319	ASP	-1	-0.921	-0.958	47.123	0.051	0.051	0.000	0.000	0.000	0.000
163	M	320	ALA	0	-0.050	-0.006	48.638	-0.003	-0.003	0.000	0.000	0.000	0.000
164	M	321	ASP	-1	-0.778	-0.881	49.530	0.046	0.046	0.000	0.000	0.000	0.000
165	M	322	SER	0	-0.080	-0.041	50.539	-0.004	-0.004	0.000	0.000	0.000	0.000
166	M	323	PRO	0	0.012	0.031	46.968	-0.003	-0.003	0.000	0.000	0.000	0.000
167	M	324	LYS	1	0.893	0.937	49.525	-0.021	-0.021	0.000	0.000	0.000	0.000
168	M	325	PHE	0	0.040	0.007	44.846	0.000	0.000	0.000	0.000	0.000	0.000
169	M	326	LYS	1	0.884	0.929	48.459	-0.018	-0.018	0.000	0.000	0.000	0.000
170	M	327	THR	0	-0.002	-0.015	43.494	0.001	0.001	0.000	0.000	0.000	0.000
171	M	328	THR	0	-0.011	0.012	46.222	-0.002	-0.002	0.000	0.000	0.000	0.000
172	M	329	VAL	0	0.057	0.025	40.648	-0.003	-0.003	0.000	0.000	0.000	0.000
173	M	330	GLY	0	-0.027	0.009	39.555	0.004	0.004	0.000	0.000	0.000	0.000
174	M	331	SER	0	-0.027	-0.026	38.738	0.000	0.000	0.000	0.000	0.000	0.000
175	M	332	VAL	0	0.007	0.003	39.577	0.002	0.002	0.000	0.000	0.000	0.000
176	M	333	LYS	1	0.954	0.996	34.500	-0.059	-0.059	0.000	0.000	0.000	0.000
177	M	334	TRP	0	0.050	-0.002	41.046	0.000	0.000	0.000	0.000	0.000	0.000
178	M	335	VAL	0	-0.044	-0.007	37.064	0.000	0.000	0.000	0.000	0.000	0.000
179	M	336	PRO	0	0.064	0.036	40.220	0.002	0.002	0.000	0.000	0.000	0.000
180	M	337	GLU	-1	-0.890	-0.929	37.589	0.079	0.079	0.000	0.000	0.000	0.000
181	M	338	ASN	0	-0.034	-0.033	34.726	0.008	0.008	0.000	0.000	0.000	0.000
182	M	339	SER	0	-0.009	0.001	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
183	M	340	GLU	-1	-0.882	-0.964	36.427	0.079	0.079	0.000	0.000	0.000	0.000
184	M	341	ILE	0	-0.008	-0.013	41.023	-0.002	-0.002	0.000	0.000	0.000	0.000
185	M	342	VAL	0	-0.006	0.008	35.053	0.001	0.001	0.000	0.000	0.000	0.000
186	M	343	TRP	0	-0.052	-0.031	38.313	-0.003	-0.003	0.000	0.000	0.000	0.000
187	M	344	SER	0	0.039	0.009	34.444	0.002	0.002	0.000	0.000	0.000	0.000
188	M	345	VAL	0	-0.030	-0.024	35.203	-0.005	-0.005	0.000	0.000	0.000	0.000
189	M	346	LYS	1	1.011	1.003	32.725	0.019	0.019	0.000	0.000	0.000	0.000
190	M	347	SER	0	0.012	0.017	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
191	M	348	PHE	0	0.014	0.009	34.233	0.001	0.001	0.000	0.000	0.000	0.000
192	M	349	PRO	0	-0.008	0.004	35.265	0.000	0.000	0.000	0.000	0.000	0.000
193	M	350	GLY	0	0.094	0.061	36.638	0.006	0.006	0.000	0.000	0.000	0.000
194	M	351	GLY	0	-0.059	-0.038	37.641	-0.003	-0.003	0.000	0.000	0.000	0.000
195	M	352	LYS	1	0.859	0.937	40.537	0.022	0.022	0.000	0.000	0.000	0.000
196	M	353	GLU	-1	-0.880	-0.948	42.147	0.004	0.004	0.000	0.000	0.000	0.000
197	M	354	TYR	0	-0.009	0.000	39.608	-0.004	-0.004	0.000	0.000	0.000	0.000
198	M	355	LEU	0	-0.006	0.004	44.360	0.003	0.003	0.000	0.000	0.000	0.000
199	M	356	MET	0	-0.011	0.018	43.037	-0.001	-0.001	0.000	0.000	0.000	0.000
200	M	357	ARG	1	0.932	0.962	46.423	-0.013	-0.013	0.000	0.000	0.000	0.000
201	M	358	ALA	0	0.007	-0.007	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
202	M	359	HIS	0	0.022	0.050	49.033	0.001	0.001	0.000	0.000	0.000	0.000
203	M	360	PHE	0	0.047	0.022	46.188	0.000	0.000	0.000	0.000	0.000	0.000
204	M	361	GLY	0	-0.034	-0.007	52.111	-0.002	-0.002	0.000	0.000	0.000	0.000
205	M	362	LEU	0	0.034	0.014	52.230	0.002	0.002	0.000	0.000	0.000	0.000
206	M	373	LYS	1	0.969	0.989	44.383	-0.057	-0.057	0.000	0.000	0.000	0.000
207	M	374	PRO	0	0.007	-0.003	39.116	0.000	0.000	0.000	0.000	0.000	0.000
208	M	375	PRO	0	-0.022	-0.010	37.693	-0.006	-0.006	0.000	0.000	0.000	0.000
209	M	376	ILE	0	0.018	0.012	38.275	0.003	0.003	0.000	0.000	0.000	0.000
210	M	377	SER	0	-0.015	0.009	33.586	0.003	0.003	0.000	0.000	0.000	0.000
211	M	378	VAL	0	-0.003	-0.012	33.220	-0.005	-0.005	0.000	0.000	0.000	0.000
212	M	379	LYS	1	0.902	0.969	27.808	-0.101	-0.101	0.000	0.000	0.000	0.000
213	M	380	PHE	0	0.012	-0.008	28.726	-0.010	-0.010	0.000	0.000	0.000	0.000
214	M	381	GLU	-1	-0.887	-0.938	22.849	-0.017	-0.017	0.000	0.000	0.000	0.000
215	M	382	ILE	0	-0.046	-0.026	26.744	-0.006	-0.006	0.000	0.000	0.000	0.000
216	M	383	PRO	0	0.032	0.036	24.854	-0.004	-0.004	0.000	0.000	0.000	0.000
217	M	384	TYR	0	-0.031	-0.024	24.756	-0.003	-0.003	0.000	0.000	0.000	0.000
218	M	385	PHE	0	-0.051	-0.042	25.754	0.006	0.006	0.000	0.000	0.000	0.000
219	M	386	THR	0	-0.023	0.010	24.480	0.003	0.003	0.000	0.000	0.000	0.000
220	M	387	THR	0	-0.011	-0.003	27.109	0.000	0.000	0.000	0.000	0.000	0.000
221	M	388	SER	0	-0.028	-0.067	25.581	-0.006	-0.006	0.000	0.000	0.000	0.000
222	M	389	GLY	0	-0.008	0.015	28.180	-0.001	-0.001	0.000	0.000	0.000	0.000
223	M	390	ILE	0	-0.012	0.000	21.838	-0.013	-0.013	0.000	0.000	0.000	0.000
224	M	391	GLN	0	-0.024	-0.030	24.447	-0.008	-0.008	0.000	0.000	0.000	0.000
225	M	392	VAL	0	0.022	0.011	19.190	0.006	0.006	0.000	0.000	0.000	0.000
226	M	393	ARG	1	0.863	0.935	22.151	0.145	0.145	0.000	0.000	0.000	0.000
227	M	394	TYR	0	-0.016	-0.016	21.364	-0.004	-0.004	0.000	0.000	0.000	0.000
228	M	395	LEU	0	0.049	0.027	14.202	0.018	0.018	0.000	0.000	0.000	0.000
229	M	396	LYS	1	0.920	0.973	18.851	0.304	0.304	0.000	0.000	0.000	0.000
230	M	397	ILE	0	0.058	0.022	15.019	-0.028	-0.028	0.000	0.000	0.000	0.000
231	M	398	ILE	0	-0.063	-0.036	17.214	0.052	0.052	0.000	0.000	0.000	0.000
232	M	399	GLU	-1	-0.815	-0.915	14.362	-0.875	-0.875	0.000	0.000	0.000	0.000
233	M	400	LYS	1	0.944	0.967	17.284	0.476	0.476	0.000	0.000	0.000	0.000
234	M	401	SER	0	0.031	0.013	17.476	0.023	0.023	0.000	0.000	0.000	0.000
235	M	402	GLY	0	0.000	0.027	19.604	0.045	0.045	0.000	0.000	0.000	0.000
236	M	403	TYR	0	-0.070	-0.077	12.986	0.051	0.051	0.000	0.000	0.000	0.000
237	M	404	GLN	0	0.010	0.000	19.835	0.014	0.014	0.000	0.000	0.000	0.000
238	M	405	ALA	0	-0.022	-0.016	15.939	-0.071	-0.071	0.000	0.000	0.000	0.000
239	M	406	LEU	0	-0.008	-0.002	17.042	0.076	0.076	0.000	0.000	0.000	0.000
240	M	407	PRO	0	-0.014	0.006	16.268	-0.083	-0.083	0.000	0.000	0.000	0.000
241	M	408	TRP	0	0.001	0.009	16.461	0.114	0.114	0.000	0.000	0.000	0.000
242	M	409	VAL	0	0.006	-0.003	16.858	-0.025	-0.025	0.000	0.000	0.000	0.000
243	M	410	ARG	1	0.825	0.915	17.087	0.253	0.253	0.000	0.000	0.000	0.000
244	M	411	TYR	0	0.049	0.026	19.683	-0.001	-0.001	0.000	0.000	0.000	0.000
245	M	412	ILE	0	-0.025	-0.014	19.191	-0.001	-0.001	0.000	0.000	0.000	0.000
246	M	413	THR	0	0.022	0.015	22.653	0.017	0.017	0.000	0.000	0.000	0.000
247	M	414	GLN	0	-0.034	-0.020	21.070	0.018	0.018	0.000	0.000	0.000	0.000
248	M	415	ASN	0	-0.027	-0.013	25.700	-0.003	-0.003	0.000	0.000	0.000	0.000
249	M	416	GLY	0	0.056	0.036	25.588	0.002	0.002	0.000	0.000	0.000	0.000
250	M	417	ASP	-1	-0.885	-0.940	26.301	0.126	0.126	0.000	0.000	0.000	0.000
251	M	418	TYR	0	-0.017	-0.020	29.571	-0.010	-0.010	0.000	0.000	0.000	0.000
252	M	419	GLN	0	-0.012	-0.032	32.492	-0.004	-0.004	0.000	0.000	0.000	0.000
253	M	420	LEU	0	0.001	-0.002	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
254	M	421	ARG	1	0.950	0.969	39.496	-0.069	-0.069	0.000	0.000	0.000	0.000
255	M	422	THR	0	0.023	0.024	42.189	-0.004	-0.004	0.000	0.000	0.000	0.000
256	M	423	GLN	0	0.000	0.001	45.091	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:158:SER)