FMO DATABASE

FMODB ID: 49L5N

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	OptHSide
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	-3289944.541602
FMO2-HF: Nuclear repulsion	3187522.65303
FMO2-HF: Total energy	-102421.888572
FMO2-MP2: Total energy	-102724.682415

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.
-7.966	-5.437	7.389	-4.684	-5.234	-0.037

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 : -0.001 / q_NPA : -0.008

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	0.758	0.859	3.632	1.392	2.798	0.004	-0.617	-0.794	0.002
4	M	161	SER	0	0.042	0.023	4.972	0.932	0.932	0.000	0.000	0.000	0.000
5	M	162	GLU	-1	-0.853	-0.926	7.053	-1.003	-1.003	0.000	0.000	0.000	0.000
6	M	163	GLY	0	-0.042	-0.035	9.393	0.063	0.063	0.000	0.000	0.000	0.000
7	M	164	ILE	0	0.008	0.028	4.548	0.097	0.161	-0.001	-0.002	-0.061	0.000
8	M	165	LYS	1	0.925	0.953	8.507	0.641	0.641	0.000	0.000	0.000	0.000
9	M	166	TYR	0	-0.014	-0.034	5.746	0.366	0.366	0.000	0.000	0.000	0.000
10	M	167	ARG	1	0.902	0.953	12.250	0.470	0.470	0.000	0.000	0.000	0.000
11	M	168	LYS	1	0.849	0.889	14.661	0.647	0.647	0.000	0.000	0.000	0.000
12	M	169	ASN	0	0.021	0.047	13.166	-0.205	-0.205	0.000	0.000	0.000	0.000
13	M	170	GLU	-1	-0.791	-0.893	12.750	-0.549	-0.549	0.000	0.000	0.000	0.000
14	M	171	VAL	0	0.004	0.004	11.404	-0.223	-0.223	0.000	0.000	0.000	0.000
15	M	172	PHE	0	0.007	0.003	12.074	0.182	0.182	0.000	0.000	0.000	0.000
16	M	173	LEU	0	-0.032	-0.020	12.495	-0.085	-0.085	0.000	0.000	0.000	0.000
17	M	174	ASP	-1	-0.805	-0.879	14.615	-0.386	-0.386	0.000	0.000	0.000	0.000
18	M	175	VAL	0	-0.007	-0.005	16.145	0.018	0.018	0.000	0.000	0.000	0.000
19	M	176	ILE	0	0.005	0.007	16.591	0.014	0.014	0.000	0.000	0.000	0.000
20	M	177	GLU	-1	-0.718	-0.825	19.870	-0.092	-0.092	0.000	0.000	0.000	0.000
21	M	178	ALA	0	0.014	0.009	22.987	-0.001	-0.001	0.000	0.000	0.000	0.000
22	M	179	VAL	0	-0.033	-0.025	24.565	0.001	0.001	0.000	0.000	0.000	0.000
23	M	180	ASN	0	-0.040	-0.022	26.913	0.006	0.006	0.000	0.000	0.000	0.000
24	M	181	LEU	0	-0.035	-0.022	30.142	-0.006	-0.006	0.000	0.000	0.000	0.000
25	M	182	LEU	0	-0.002	0.013	33.849	0.005	0.005	0.000	0.000	0.000	0.000
26	M	183	VAL	0	0.012	0.015	36.851	-0.003	-0.003	0.000	0.000	0.000	0.000
27	M	184	SER	0	0.011	-0.012	40.262	0.005	0.005	0.000	0.000	0.000	0.000
28	M	185	ALA	0	0.032	0.032	43.558	-0.002	-0.002	0.000	0.000	0.000	0.000
29	M	186	ASN	0	-0.007	-0.015	46.277	-0.002	-0.002	0.000	0.000	0.000	0.000
30	M	187	GLY	0	0.021	0.012	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
31	M	188	ASN	0	-0.051	-0.031	44.033	-0.004	-0.004	0.000	0.000	0.000	0.000
32	M	189	VAL	0	0.002	-0.015	38.040	0.003	0.003	0.000	0.000	0.000	0.000
33	M	190	LEU	0	-0.014	0.002	39.456	0.000	0.000	0.000	0.000	0.000	0.000
34	M	191	ARG	1	0.873	0.928	30.208	-0.022	-0.022	0.000	0.000	0.000	0.000
35	M	192	SER	0	-0.010	-0.022	33.640	-0.001	-0.001	0.000	0.000	0.000	0.000
36	M	193	GLU	-1	-0.786	-0.865	28.157	0.022	0.022	0.000	0.000	0.000	0.000
37	M	194	ILE	0	-0.047	-0.012	25.374	-0.002	-0.002	0.000	0.000	0.000	0.000
38	M	195	VAL	0	0.013	0.008	21.904	0.004	0.004	0.000	0.000	0.000	0.000
39	M	196	GLY	0	0.018	0.010	21.459	-0.007	-0.007	0.000	0.000	0.000	0.000
40	M	197	SER	0	-0.076	-0.073	15.852	0.008	0.008	0.000	0.000	0.000	0.000
41	M	198	ILE	0	-0.017	-0.005	14.349	-0.034	-0.034	0.000	0.000	0.000	0.000
42	M	199	LYS	1	0.896	0.950	11.803	0.105	0.105	0.000	0.000	0.000	0.000
43	M	200	MET	0	-0.032	-0.015	9.367	0.007	0.007	0.000	0.000	0.000	0.000
44	M	201	ARG	1	0.949	0.988	7.984	0.780	0.780	0.000	0.000	0.000	0.000
45	M	202	VAL	0	-0.040	-0.030	6.699	0.444	0.444	0.000	0.000	0.000	0.000
46	M	203	PHE	0	0.011	0.011	7.107	-0.684	-0.684	0.000	0.000	0.000	0.000
47	M	204	LEU	0	0.010	0.011	8.378	0.461	0.461	0.000	0.000	0.000	0.000
48	M	205	SER	0	0.007	0.000	8.827	-0.252	-0.252	0.000	0.000	0.000	0.000
49	M	206	GLY	0	0.000	0.012	10.603	0.065	0.065	0.000	0.000	0.000	0.000
50	M	207	MET	0	0.016	0.012	9.806	-0.371	-0.371	0.000	0.000	0.000	0.000
51	M	208	PRO	0	-0.003	0.014	10.305	0.161	0.161	0.000	0.000	0.000	0.000
52	M	209	GLU	-1	-0.778	-0.891	12.697	-0.536	-0.536	0.000	0.000	0.000	0.000
53	M	210	LEU	0	-0.021	-0.014	11.964	0.032	0.032	0.000	0.000	0.000	0.000
54	M	211	ARG	1	0.911	0.944	15.355	0.370	0.370	0.000	0.000	0.000	0.000
55	M	212	LEU	0	0.007	0.011	16.071	-0.013	-0.013	0.000	0.000	0.000	0.000
56	M	213	GLY	0	0.014	0.012	18.617	0.038	0.038	0.000	0.000	0.000	0.000
57	M	214	LEU	0	0.059	0.023	19.789	-0.011	-0.011	0.000	0.000	0.000	0.000
58	M	215	ASN	0	-0.035	0.001	23.535	0.002	0.002	0.000	0.000	0.000	0.000
59	M	216	ASP	-1	-0.760	-0.882	24.850	-0.100	-0.100	0.000	0.000	0.000	0.000
60	M	217	LYS	1	0.875	0.908	26.865	0.058	0.058	0.000	0.000	0.000	0.000
61	M	218	VAL	0	0.039	0.031	28.595	0.002	0.002	0.000	0.000	0.000	0.000
62	M	219	LEU	0	0.020	0.017	25.402	0.000	0.000	0.000	0.000	0.000	0.000
63	M	220	PHE	0	-0.055	-0.015	28.395	-0.006	-0.006	0.000	0.000	0.000	0.000
64	M	221	ASP	-1	-0.876	-0.946	31.674	-0.074	-0.074	0.000	0.000	0.000	0.000
65	M	222	ASN	0	-0.003	0.002	30.890	0.008	0.008	0.000	0.000	0.000	0.000
66	M	223	THR	0	-0.069	-0.046	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
67	M	224	GLY	0	0.023	0.017	33.332	-0.004	-0.004	0.000	0.000	0.000	0.000
68	M	225	ARG	1	0.843	0.897	29.042	0.148	0.148	0.000	0.000	0.000	0.000
69	M	226	GLY	0	0.105	0.060	34.998	-0.002	-0.002	0.000	0.000	0.000	0.000
70	M	227	LYS	1	0.903	0.948	36.379	0.069	0.069	0.000	0.000	0.000	0.000
71	M	228	SER	0	-0.059	-0.014	34.259	-0.001	-0.001	0.000	0.000	0.000	0.000
72	M	229	LYS	1	0.937	0.958	33.588	0.083	0.083	0.000	0.000	0.000	0.000
73	M	230	SER	0	-0.007	0.007	30.299	-0.008	-0.008	0.000	0.000	0.000	0.000
74	M	231	VAL	0	-0.002	0.005	26.946	0.006	0.006	0.000	0.000	0.000	0.000
75	M	232	GLU	-1	-0.816	-0.900	28.359	-0.060	-0.060	0.000	0.000	0.000	0.000
76	M	233	LEU	0	-0.047	-0.010	22.748	0.005	0.005	0.000	0.000	0.000	0.000
77	M	234	GLU	-1	-0.764	-0.862	26.149	-0.015	-0.015	0.000	0.000	0.000	0.000
78	M	235	ASP	-1	-0.832	-0.921	24.425	0.052	0.052	0.000	0.000	0.000	0.000
79	M	236	VAL	0	-0.027	-0.006	20.152	0.004	0.004	0.000	0.000	0.000	0.000
80	M	237	LYS	1	0.863	0.938	18.038	-0.063	-0.063	0.000	0.000	0.000	0.000
81	M	238	PHE	0	0.002	-0.015	15.320	-0.035	-0.035	0.000	0.000	0.000	0.000
82	M	239	HIS	0	0.061	0.036	7.261	-0.267	-0.267	0.000	0.000	0.000	0.000
83	M	240	GLN	0	0.042	0.002	10.007	0.068	0.068	0.000	0.000	0.000	0.000
84	M	241	CYS	0	-0.082	-0.030	9.318	-0.110	-0.110	0.000	0.000	0.000	0.000
85	M	242	VAL	0	-0.061	-0.023	11.420	-0.091	-0.091	0.000	0.000	0.000	0.000
86	M	243	ARG	1	0.801	0.899	14.614	0.449	0.449	0.000	0.000	0.000	0.000
87	M	244	LEU	0	0.069	0.021	17.688	-0.013	-0.013	0.000	0.000	0.000	0.000
88	M	245	SER	0	0.084	0.062	20.180	-0.009	-0.009	0.000	0.000	0.000	0.000
89	M	246	ARG	1	0.891	0.939	19.424	0.253	0.253	0.000	0.000	0.000	0.000
90	M	247	PHE	0	0.017	0.005	20.622	0.000	0.000	0.000	0.000	0.000	0.000
91	M	248	GLU	-1	-0.929	-0.979	22.658	-0.026	-0.026	0.000	0.000	0.000	0.000
92	M	249	ASN	0	-0.111	-0.058	25.497	0.013	0.013	0.000	0.000	0.000	0.000
93	M	250	ASP	-1	-0.836	-0.893	25.552	-0.152	-0.152	0.000	0.000	0.000	0.000
94	M	251	ARG	1	0.829	0.903	24.566	0.085	0.085	0.000	0.000	0.000	0.000
95	M	252	THR	0	-0.082	-0.061	20.731	-0.031	-0.031	0.000	0.000	0.000	0.000
96	M	253	ILE	0	-0.017	0.002	16.486	0.006	0.006	0.000	0.000	0.000	0.000
97	M	254	SER	0	-0.029	-0.019	17.137	-0.034	-0.034	0.000	0.000	0.000	0.000
98	M	255	PHE	0	0.066	0.005	10.832	0.071	0.071	0.000	0.000	0.000	0.000
99	M	256	ILE	0	0.038	0.029	9.906	-0.005	-0.005	0.000	0.000	0.000	0.000
100	M	257	PRO	0	-0.035	0.001	7.768	0.112	0.112	0.000	0.000	0.000	0.000
101	M	258	PRO	0	0.065	0.023	3.494	-0.548	-0.235	0.010	-0.078	-0.244	0.000
102	M	259	ASP	-1	-0.802	-0.880	2.171	-4.059	-2.791	1.364	-1.129	-1.503	-0.003
103	M	260	GLY	0	0.030	0.022	1.979	-8.837	-9.539	6.014	-2.848	-2.464	-0.036
104	M	261	GLU	-1	-0.943	-0.978	4.445	0.412	0.473	-0.001	-0.007	-0.053	0.000
105	M	262	PHE	0	0.019	-0.001	5.060	0.775	0.894	-0.001	-0.003	-0.115	0.000
106	M	263	GLU	-1	-0.823	-0.886	7.334	-0.195	-0.195	0.000	0.000	0.000	0.000
107	M	264	LEU	0	-0.038	-0.003	10.829	0.087	0.087	0.000	0.000	0.000	0.000
108	M	265	MET	0	0.013	0.002	12.087	0.043	0.043	0.000	0.000	0.000	0.000
109	M	266	SER	0	0.054	0.025	15.573	-0.015	-0.015	0.000	0.000	0.000	0.000
110	M	267	TYR	0	-0.060	-0.035	18.260	-0.009	-0.009	0.000	0.000	0.000	0.000
111	M	268	ARG	1	0.876	0.928	21.971	-0.036	-0.036	0.000	0.000	0.000	0.000
112	M	269	LEU	0	-0.005	0.003	25.460	-0.013	-0.013	0.000	0.000	0.000	0.000
113	M	270	ASN	0	-0.064	-0.047	28.706	0.008	0.008	0.000	0.000	0.000	0.000
114	M	271	THR	0	0.028	0.007	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
115	M	272	HIS	0	-0.011	-0.009	33.660	0.005	0.005	0.000	0.000	0.000	0.000
116	M	273	VAL	0	-0.011	0.003	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
117	M	274	LYS	1	0.900	0.936	36.682	0.044	0.044	0.000	0.000	0.000	0.000
118	M	275	PRO	0	0.037	0.034	35.780	-0.004	-0.004	0.000	0.000	0.000	0.000
119	M	276	LEU	0	0.035	0.022	30.678	-0.002	-0.002	0.000	0.000	0.000	0.000
120	M	277	ILE	0	0.004	-0.001	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
121	M	278	TRP	0	-0.014	0.016	36.780	0.004	0.004	0.000	0.000	0.000	0.000
122	M	279	ILE	0	0.007	-0.002	38.462	-0.002	-0.002	0.000	0.000	0.000	0.000
123	M	280	GLU	-1	-0.824	-0.894	41.794	-0.015	-0.015	0.000	0.000	0.000	0.000
124	M	281	SER	0	0.032	0.001	44.844	-0.001	-0.001	0.000	0.000	0.000	0.000
125	M	282	VAL	0	-0.017	-0.004	46.779	0.001	0.001	0.000	0.000	0.000	0.000
126	M	283	ILE	0	-0.012	-0.002	48.444	0.000	0.000	0.000	0.000	0.000	0.000
127	M	284	GLU	-1	-0.805	-0.894	52.141	-0.003	-0.003	0.000	0.000	0.000	0.000
128	M	285	LYS	1	0.955	0.962	55.262	-0.007	-0.007	0.000	0.000	0.000	0.000
129	M	286	HIS	0	0.030	0.025	55.871	0.000	0.000	0.000	0.000	0.000	0.000
130	M	287	SER	0	0.011	-0.017	57.940	-0.001	-0.001	0.000	0.000	0.000	0.000
131	M	288	HIS	0	0.037	0.050	59.781	0.001	0.001	0.000	0.000	0.000	0.000
132	M	289	SER	0	-0.015	-0.006	58.665	0.000	0.000	0.000	0.000	0.000	0.000
133	M	290	ARG	1	0.877	0.926	53.183	-0.006	-0.006	0.000	0.000	0.000	0.000
134	M	291	ILE	0	-0.050	-0.022	52.035	-0.001	-0.001	0.000	0.000	0.000	0.000
135	M	292	GLU	-1	-0.821	-0.919	52.152	-0.003	-0.003	0.000	0.000	0.000	0.000
136	M	293	TYR	0	0.013	0.019	45.935	0.001	0.001	0.000	0.000	0.000	0.000
137	M	294	MET	0	-0.022	-0.008	49.042	-0.002	-0.002	0.000	0.000	0.000	0.000
138	M	295	VAL	0	-0.005	-0.016	43.757	0.000	0.000	0.000	0.000	0.000	0.000
139	M	296	LYS	1	0.884	0.936	45.614	0.018	0.018	0.000	0.000	0.000	0.000
140	M	297	ALA	0	0.008	0.000	40.069	0.001	0.001	0.000	0.000	0.000	0.000
141	M	298	LYS	1	0.802	0.883	41.366	0.022	0.022	0.000	0.000	0.000	0.000
142	M	299	SER	0	-0.029	-0.025	37.215	0.002	0.002	0.000	0.000	0.000	0.000
143	M	300	GLN	0	-0.028	-0.029	37.925	-0.001	-0.001	0.000	0.000	0.000	0.000
144	M	301	PHE	0	-0.010	0.009	34.191	-0.002	-0.002	0.000	0.000	0.000	0.000
145	M	302	LYS	1	0.946	0.950	35.082	0.086	0.086	0.000	0.000	0.000	0.000
146	M	303	ARG	1	1.030	1.009	36.319	0.057	0.057	0.000	0.000	0.000	0.000
147	M	304	ARG	1	0.940	0.982	33.957	0.108	0.108	0.000	0.000	0.000	0.000
148	M	305	SER	0	0.014	0.015	31.726	-0.006	-0.006	0.000	0.000	0.000	0.000
149	M	306	THR	0	-0.016	-0.017	31.972	0.010	0.010	0.000	0.000	0.000	0.000
150	M	307	ALA	0	0.012	0.029	30.599	-0.008	-0.008	0.000	0.000	0.000	0.000
151	M	308	ASN	0	0.013	-0.020	27.977	0.007	0.007	0.000	0.000	0.000	0.000
152	M	309	ASN	0	-0.039	-0.041	27.460	0.007	0.007	0.000	0.000	0.000	0.000
153	M	310	VAL	0	0.031	0.019	30.181	0.004	0.004	0.000	0.000	0.000	0.000
154	M	311	GLU	-1	-0.832	-0.908	31.764	0.005	0.005	0.000	0.000	0.000	0.000
155	M	312	ILE	0	-0.028	-0.023	33.849	0.002	0.002	0.000	0.000	0.000	0.000
156	M	313	HIS	1	0.759	0.862	32.841	-0.016	-0.016	0.000	0.000	0.000	0.000
157	M	314	ILE	0	0.033	-0.011	37.164	0.000	0.000	0.000	0.000	0.000	0.000
158	M	315	PRO	0	0.030	0.035	39.938	0.001	0.001	0.000	0.000	0.000	0.000
159	M	316	VAL	0	-0.036	-0.018	42.095	-0.003	-0.003	0.000	0.000	0.000	0.000
160	M	317	PRO	0	-0.061	-0.041	45.090	0.003	0.003	0.000	0.000	0.000	0.000
161	M	318	ASN	0	0.036	0.014	44.997	-0.003	-0.003	0.000	0.000	0.000	0.000
162	M	319	ASP	-1	-0.873	-0.942	47.084	0.024	0.024	0.000	0.000	0.000	0.000
163	M	320	ALA	0	-0.062	-0.013	48.549	-0.002	-0.002	0.000	0.000	0.000	0.000
164	M	321	ASP	-1	-0.756	-0.881	49.498	0.020	0.020	0.000	0.000	0.000	0.000
165	M	322	SER	0	-0.086	-0.045	50.619	-0.003	-0.003	0.000	0.000	0.000	0.000
166	M	323	PRO	0	0.002	0.024	46.587	-0.002	-0.002	0.000	0.000	0.000	0.000
167	M	324	LYS	1	0.886	0.939	49.502	0.002	0.002	0.000	0.000	0.000	0.000
168	M	325	PHE	0	0.015	-0.006	44.300	-0.001	-0.001	0.000	0.000	0.000	0.000
169	M	326	LYS	1	0.792	0.876	48.445	0.004	0.004	0.000	0.000	0.000	0.000
170	M	327	THR	0	0.003	-0.016	43.442	0.001	0.001	0.000	0.000	0.000	0.000
171	M	328	THR	0	-0.011	0.005	46.179	-0.002	-0.002	0.000	0.000	0.000	0.000
172	M	329	VAL	0	0.037	0.016	40.508	-0.002	-0.002	0.000	0.000	0.000	0.000
173	M	330	GLY	0	-0.019	0.014	39.555	0.002	0.002	0.000	0.000	0.000	0.000
174	M	331	SER	0	-0.006	-0.014	38.531	0.001	0.001	0.000	0.000	0.000	0.000
175	M	332	VAL	0	-0.010	-0.009	39.567	0.000	0.000	0.000	0.000	0.000	0.000
176	M	333	LYS	1	0.876	0.958	34.352	-0.002	-0.002	0.000	0.000	0.000	0.000
177	M	334	TRP	0	0.044	-0.004	41.025	-0.001	-0.001	0.000	0.000	0.000	0.000
178	M	335	VAL	0	-0.046	-0.005	36.874	0.000	0.000	0.000	0.000	0.000	0.000
179	M	336	PRO	0	0.053	0.035	40.191	0.001	0.001	0.000	0.000	0.000	0.000
180	M	337	GLU	-1	-0.871	-0.927	37.516	0.040	0.040	0.000	0.000	0.000	0.000
181	M	338	ASN	0	-0.056	-0.054	34.405	0.007	0.007	0.000	0.000	0.000	0.000
182	M	339	SER	0	-0.023	-0.006	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
183	M	340	GLU	-1	-0.834	-0.901	36.215	0.026	0.026	0.000	0.000	0.000	0.000
184	M	341	ILE	0	0.001	-0.010	40.986	-0.001	-0.001	0.000	0.000	0.000	0.000
185	M	342	VAL	0	-0.025	0.001	34.977	-0.001	-0.001	0.000	0.000	0.000	0.000
186	M	343	TRP	0	-0.035	-0.026	38.292	-0.002	-0.002	0.000	0.000	0.000	0.000
187	M	344	SER	0	0.008	-0.004	34.692	0.000	0.000	0.000	0.000	0.000	0.000
188	M	345	VAL	0	-0.007	-0.014	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
189	M	346	LYS	1	0.993	0.999	32.760	0.051	0.051	0.000	0.000	0.000	0.000
190	M	347	SER	0	0.023	0.010	32.407	-0.008	-0.008	0.000	0.000	0.000	0.000
191	M	348	PHE	0	-0.021	-0.003	34.224	0.004	0.004	0.000	0.000	0.000	0.000
192	M	349	PRO	0	0.018	0.012	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
193	M	350	GLY	0	0.092	0.075	36.629	0.006	0.006	0.000	0.000	0.000	0.000
194	M	351	GLY	0	-0.049	-0.034	37.637	0.000	0.000	0.000	0.000	0.000	0.000
195	M	352	LYS	1	0.862	0.938	40.497	0.054	0.054	0.000	0.000	0.000	0.000
196	M	353	GLU	-1	-0.758	-0.869	42.144	-0.024	-0.024	0.000	0.000	0.000	0.000
197	M	354	TYR	0	-0.002	0.005	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
198	M	355	LEU	0	0.012	0.005	44.354	0.002	0.002	0.000	0.000	0.000	0.000
199	M	356	MET	0	-0.008	0.019	43.090	0.000	0.000	0.000	0.000	0.000	0.000
200	M	357	ARG	1	0.893	0.934	46.412	0.008	0.008	0.000	0.000	0.000	0.000
201	M	358	ALA	0	0.014	0.006	46.844	0.000	0.000	0.000	0.000	0.000	0.000
202	M	359	HIS	0	0.031	0.037	49.014	0.002	0.002	0.000	0.000	0.000	0.000
203	M	360	PHE	0	0.038	0.013	46.136	0.000	0.000	0.000	0.000	0.000	0.000
204	M	361	GLY	0	-0.021	0.001	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
205	M	362	LEU	0	0.024	0.012	52.112	0.001	0.001	0.000	0.000	0.000	0.000
206	M	373	LYS	1	0.977	0.987	44.468	-0.025	-0.025	0.000	0.000	0.000	0.000
207	M	374	PRO	0	0.000	-0.006	39.022	0.000	0.000	0.000	0.000	0.000	0.000
208	M	375	PRO	0	-0.012	-0.007	37.963	-0.004	-0.004	0.000	0.000	0.000	0.000
209	M	376	ILE	0	0.017	0.015	38.437	0.002	0.002	0.000	0.000	0.000	0.000
210	M	377	SER	0	-0.017	0.010	33.551	0.000	0.000	0.000	0.000	0.000	0.000
211	M	378	VAL	0	-0.013	-0.018	33.262	-0.002	-0.002	0.000	0.000	0.000	0.000
212	M	379	LYS	1	0.928	0.975	28.292	-0.022	-0.022	0.000	0.000	0.000	0.000
213	M	380	PHE	0	0.007	-0.005	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
214	M	381	GLU	-1	-0.832	-0.916	22.757	-0.124	-0.124	0.000	0.000	0.000	0.000
215	M	382	ILE	0	-0.071	-0.035	26.759	0.002	0.002	0.000	0.000	0.000	0.000
216	M	383	PRO	0	0.030	0.031	24.776	-0.009	-0.009	0.000	0.000	0.000	0.000
217	M	384	TYR	0	-0.030	-0.023	24.301	0.003	0.003	0.000	0.000	0.000	0.000
218	M	385	PHE	0	-0.037	-0.036	25.741	0.015	0.015	0.000	0.000	0.000	0.000
219	M	386	THR	0	-0.026	0.016	24.459	-0.002	-0.002	0.000	0.000	0.000	0.000
220	M	387	THR	0	-0.018	-0.011	27.114	0.008	0.008	0.000	0.000	0.000	0.000
221	M	388	SER	0	-0.025	-0.057	25.662	0.001	0.001	0.000	0.000	0.000	0.000
222	M	389	GLY	0	-0.016	0.008	28.197	0.003	0.003	0.000	0.000	0.000	0.000
223	M	390	ILE	0	-0.018	-0.002	21.877	-0.009	-0.009	0.000	0.000	0.000	0.000
224	M	391	GLN	0	-0.025	-0.026	24.431	-0.009	-0.009	0.000	0.000	0.000	0.000
225	M	392	VAL	0	0.021	0.002	19.008	0.004	0.004	0.000	0.000	0.000	0.000
226	M	393	ARG	1	0.868	0.940	22.162	0.192	0.192	0.000	0.000	0.000	0.000
227	M	394	TYR	0	-0.014	-0.015	21.432	0.013	0.013	0.000	0.000	0.000	0.000
228	M	395	LEU	0	0.040	0.025	14.222	0.010	0.010	0.000	0.000	0.000	0.000
229	M	396	LYS	1	0.928	0.971	18.862	0.329	0.329	0.000	0.000	0.000	0.000
230	M	397	ILE	0	0.053	0.019	14.861	-0.038	-0.038	0.000	0.000	0.000	0.000
231	M	398	ILE	0	-0.050	-0.031	17.225	0.058	0.058	0.000	0.000	0.000	0.000
232	M	399	GLU	-1	-0.756	-0.863	14.691	-0.657	-0.657	0.000	0.000	0.000	0.000
233	M	400	LYS	1	0.913	0.949	17.148	0.437	0.437	0.000	0.000	0.000	0.000
234	M	401	SER	0	-0.042	-0.039	17.296	0.034	0.034	0.000	0.000	0.000	0.000
235	M	402	GLY	0	0.009	0.032	19.409	0.040	0.040	0.000	0.000	0.000	0.000
236	M	403	TYR	0	-0.073	-0.064	12.693	0.032	0.032	0.000	0.000	0.000	0.000
237	M	404	GLN	0	0.019	0.000	19.601	0.001	0.001	0.000	0.000	0.000	0.000
238	M	405	ALA	0	-0.025	-0.013	15.925	-0.056	-0.056	0.000	0.000	0.000	0.000
239	M	406	LEU	0	0.001	-0.001	16.945	0.065	0.065	0.000	0.000	0.000	0.000
240	M	407	PRO	0	-0.024	0.003	16.270	-0.088	-0.088	0.000	0.000	0.000	0.000
241	M	408	TRP	0	-0.020	-0.007	16.378	0.120	0.120	0.000	0.000	0.000	0.000
242	M	409	VAL	0	-0.005	-0.008	16.856	-0.044	-0.044	0.000	0.000	0.000	0.000
243	M	410	ARG	1	0.805	0.888	16.929	0.396	0.396	0.000	0.000	0.000	0.000
244	M	411	TYR	0	0.055	0.029	19.683	-0.013	-0.013	0.000	0.000	0.000	0.000
245	M	412	ILE	0	-0.014	-0.007	19.312	0.010	0.010	0.000	0.000	0.000	0.000
246	M	413	THR	0	0.005	0.003	22.655	0.011	0.011	0.000	0.000	0.000	0.000
247	M	414	GLN	0	-0.048	-0.029	21.148	0.013	0.013	0.000	0.000	0.000	0.000
248	M	415	ASN	0	-0.019	-0.004	25.701	-0.003	-0.003	0.000	0.000	0.000	0.000
249	M	416	GLY	0	0.062	0.040	25.580	0.002	0.002	0.000	0.000	0.000	0.000
250	M	417	ASP	-1	-0.834	-0.900	26.306	0.038	0.038	0.000	0.000	0.000	0.000
251	M	418	TYR	0	-0.016	-0.009	29.575	-0.005	-0.005	0.000	0.000	0.000	0.000
252	M	419	GLN	0	-0.035	-0.062	32.497	-0.001	-0.001	0.000	0.000	0.000	0.000
253	M	420	LEU	0	0.010	0.002	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
254	M	421	ARG	1	0.940	0.970	39.502	-0.019	-0.019	0.000	0.000	0.000	0.000
255	M	422	THR	0	0.033	0.027	42.156	-0.002	-0.002	0.000	0.000	0.000	0.000
256	M	423	GLN	0	0.000	-0.002	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000

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