FMO DATABASE

FMODB ID: 22M9R

Calculation Name: 3MH9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MH9

Chain ID: C

ChEMBL ID:

UniProt ID: P9WK45

Base Structure: X-ray

Registration Date: 2023-03-14

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2071144.568405
FMO2-HF: Nuclear repulsion	1996742.724267
FMO2-HF: Total energy	-74401.844138
FMO2-MP2: Total energy	-74622.663804

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(C:34:SER)

Summations of interaction energy for fragment #1(C:34: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.
-1.84	1.221	5.529	-3.555	-5.034	0.002

Interaction energy analysis for fragmet #1(C:34:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.002

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	C	36	GLY	0	0.013	0.009	3.794	-0.769	0.734	-0.017	-0.631	-0.855	0.003
4	C	37	PRO	0	0.010	-0.005	4.163	-0.405	-0.404	-0.001	-0.033	0.033	0.000
5	C	38	LEU	0	-0.006	-0.001	4.615	-0.070	0.011	-0.001	-0.019	-0.060	0.000
6	C	39	PRO	0	0.008	0.018	7.324	-0.063	-0.063	0.000	0.000	0.000	0.000
7	C	40	ASP	-1	-0.876	-0.945	11.000	-0.111	-0.111	0.000	0.000	0.000	0.000
8	C	41	ALA	0	-0.016	-0.025	13.391	0.005	0.005	0.000	0.000	0.000	0.000
9	C	42	LYS	1	0.957	0.972	14.458	0.046	0.046	0.000	0.000	0.000	0.000
10	C	43	PRO	0	0.094	0.045	16.717	0.013	0.013	0.000	0.000	0.000	0.000
11	C	44	LEU	0	0.066	0.045	11.714	0.007	0.007	0.000	0.000	0.000	0.000
12	C	45	VAL	0	0.006	0.001	16.168	0.019	0.019	0.000	0.000	0.000	0.000
13	C	46	GLU	-1	-0.965	-0.958	18.058	-0.042	-0.042	0.000	0.000	0.000	0.000
14	C	47	GLU	-1	-0.945	-0.990	17.608	-0.111	-0.111	0.000	0.000	0.000	0.000
15	C	48	ALA	0	0.039	0.012	17.265	0.008	0.008	0.000	0.000	0.000	0.000
16	C	49	THR	0	-0.066	-0.037	19.381	0.015	0.015	0.000	0.000	0.000	0.000
17	C	50	ALA	0	-0.023	-0.015	22.577	0.006	0.006	0.000	0.000	0.000	0.000
18	C	51	GLN	0	0.003	0.002	20.433	0.013	0.013	0.000	0.000	0.000	0.000
19	C	52	THR	0	-0.043	-0.036	21.304	0.011	0.011	0.000	0.000	0.000	0.000
20	C	53	LYS	1	0.878	0.942	23.836	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	54	ALA	0	-0.020	0.008	26.638	0.001	0.001	0.000	0.000	0.000	0.000
22	C	55	LEU	0	-0.039	0.005	23.046	0.002	0.002	0.000	0.000	0.000	0.000
23	C	56	LYS	1	0.872	0.931	26.715	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	57	SER	0	-0.030	-0.040	27.775	0.001	0.001	0.000	0.000	0.000	0.000
25	C	58	ALA	0	0.018	0.008	23.396	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	59	HIS	0	-0.039	-0.015	22.450	0.008	0.008	0.000	0.000	0.000	0.000
27	C	60	MET	0	-0.016	-0.014	22.674	0.005	0.005	0.000	0.000	0.000	0.000
28	C	61	VAL	0	0.020	0.007	20.789	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	62	LEU	0	-0.027	-0.008	21.561	0.008	0.008	0.000	0.000	0.000	0.000
30	C	63	THR	0	0.024	-0.005	21.036	0.006	0.006	0.000	0.000	0.000	0.000
31	C	64	VAL	0	-0.024	-0.006	23.144	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	65	ASN	0	-0.041	-0.010	20.162	0.004	0.004	0.000	0.000	0.000	0.000
33	C	66	GLY	0	0.028	0.018	23.920	-0.008	-0.008	0.000	0.000	0.000	0.000
34	C	67	LYS	1	0.864	0.936	26.919	-0.070	-0.070	0.000	0.000	0.000	0.000
35	C	68	ILE	0	0.075	0.035	26.119	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	69	PRO	0	-0.067	-0.069	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	70	GLY	0	0.071	0.039	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	71	LEU	0	0.003	0.016	28.977	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	72	SER	0	-0.019	-0.015	33.091	0.002	0.002	0.000	0.000	0.000	0.000
40	C	73	LEU	0	0.011	0.011	28.879	0.002	0.002	0.000	0.000	0.000	0.000
41	C	74	LYS	1	0.870	0.945	28.380	-0.096	-0.096	0.000	0.000	0.000	0.000
42	C	75	THR	0	0.020	-0.006	25.155	0.011	0.011	0.000	0.000	0.000	0.000
43	C	76	LEU	0	-0.021	0.005	26.221	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	77	SER	0	-0.035	-0.001	25.572	0.012	0.012	0.000	0.000	0.000	0.000
45	C	78	GLY	0	0.070	0.021	26.606	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	79	ASP	-1	-0.891	-0.868	26.941	0.100	0.100	0.000	0.000	0.000	0.000
47	C	80	LEU	0	0.033	0.017	28.396	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	81	THR	0	-0.018	-0.023	29.365	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	82	THR	0	0.079	0.027	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	83	ASN	0	-0.043	0.026	33.860	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	84	PRO	0	0.043	-0.003	36.968	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	85	THR	0	0.016	-0.018	34.998	0.001	0.001	0.000	0.000	0.000	0.000
53	C	86	ALA	0	-0.042	-0.005	34.949	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	87	ALA	0	0.000	-0.008	32.482	0.003	0.003	0.000	0.000	0.000	0.000
55	C	88	THR	0	-0.006	0.000	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	89	GLY	0	0.062	0.026	31.095	0.006	0.006	0.000	0.000	0.000	0.000
57	C	90	ASN	0	-0.031	0.014	29.099	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	91	TRP	0	0.037	-0.006	30.339	0.006	0.006	0.000	0.000	0.000	0.000
59	C	92	LYS	1	0.860	0.929	29.881	-0.109	-0.109	0.000	0.000	0.000	0.000
60	C	93	LEU	0	-0.026	-0.015	31.393	0.002	0.002	0.000	0.000	0.000	0.000
61	C	94	THR	0	0.011	0.001	33.418	0.003	0.003	0.000	0.000	0.000	0.000
62	C	95	LEU	0	-0.015	-0.010	35.549	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	96	GLY	0	0.013	0.012	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	97	GLY	0	-0.011	-0.010	38.383	0.002	0.002	0.000	0.000	0.000	0.000
65	C	98	SER	0	-0.040	-0.026	38.648	0.000	0.000	0.000	0.000	0.000	0.000
66	C	99	ASP	-1	-0.819	-0.904	32.910	0.092	0.092	0.000	0.000	0.000	0.000
67	C	100	ILE	0	-0.034	-0.029	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	101	ASP	-1	-0.804	-0.875	33.325	0.100	0.100	0.000	0.000	0.000	0.000
69	C	102	ALA	0	-0.052	-0.029	34.866	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	103	ASP	-1	-0.851	-0.919	34.760	0.084	0.084	0.000	0.000	0.000	0.000
71	C	104	PHE	0	-0.049	-0.041	31.199	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	105	VAL	0	-0.002	-0.013	35.731	0.002	0.002	0.000	0.000	0.000	0.000
73	C	106	VAL	0	-0.031	-0.005	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	107	PHE	0	0.020	-0.018	37.854	0.000	0.000	0.000	0.000	0.000	0.000
75	C	108	ASP	-1	-0.891	-0.939	40.546	0.030	0.030	0.000	0.000	0.000	0.000
76	C	109	GLY	0	-0.012	-0.010	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	110	ILE	0	-0.032	0.005	42.345	0.000	0.000	0.000	0.000	0.000	0.000
78	C	111	LEU	0	0.007	0.003	37.608	0.003	0.003	0.000	0.000	0.000	0.000
79	C	112	TYR	0	0.007	0.001	40.304	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	113	ALA	0	0.045	0.008	39.186	0.003	0.003	0.000	0.000	0.000	0.000
81	C	114	THR	0	-0.047	-0.010	39.563	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	115	LEU	0	0.011	0.021	40.992	0.002	0.002	0.000	0.000	0.000	0.000
83	C	116	THR	0	0.006	-0.004	43.316	0.001	0.001	0.000	0.000	0.000	0.000
84	C	117	PRO	0	0.046	0.004	41.036	0.000	0.000	0.000	0.000	0.000	0.000
85	C	118	ASN	0	-0.020	-0.010	40.370	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	119	GLN	0	-0.029	-0.006	42.563	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	120	TRP	0	-0.011	-0.005	37.979	0.000	0.000	0.000	0.000	0.000	0.000
88	C	121	SER	0	-0.023	-0.005	44.169	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	122	ASP	-1	-0.907	-0.957	44.294	0.038	0.038	0.000	0.000	0.000	0.000
90	C	123	PHE	0	-0.060	-0.045	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	124	GLY	0	0.041	0.034	44.558	0.000	0.000	0.000	0.000	0.000	0.000
92	C	125	PRO	0	0.022	-0.007	43.697	0.002	0.002	0.000	0.000	0.000	0.000
93	C	126	ALA	0	0.053	0.017	38.240	0.001	0.001	0.000	0.000	0.000	0.000
94	C	127	ALA	0	-0.050	-0.030	39.167	0.002	0.002	0.000	0.000	0.000	0.000
95	C	128	ASP	-1	-0.913	-0.941	40.274	0.033	0.033	0.000	0.000	0.000	0.000
96	C	129	ILE	0	-0.095	-0.037	36.864	0.001	0.001	0.000	0.000	0.000	0.000
97	C	130	TYR	0	-0.083	-0.082	30.557	0.002	0.002	0.000	0.000	0.000	0.000
98	C	131	ASP	-1	-0.812	-0.898	35.774	0.043	0.043	0.000	0.000	0.000	0.000
99	C	132	PRO	0	0.019	0.003	32.303	0.001	0.001	0.000	0.000	0.000	0.000
100	C	133	ALA	0	-0.018	-0.018	31.377	0.003	0.003	0.000	0.000	0.000	0.000
101	C	134	GLN	0	-0.061	-0.028	32.071	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	135	VAL	0	0.022	0.013	25.984	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	136	LEU	0	-0.024	-0.021	25.508	0.002	0.002	0.000	0.000	0.000	0.000
104	C	137	ASN	0	0.031	0.041	28.594	-0.007	-0.007	0.000	0.000	0.000	0.000
105	C	138	PRO	0	0.001	0.000	29.300	0.002	0.002	0.000	0.000	0.000	0.000
106	C	139	ASP	-1	-0.901	-0.962	29.746	0.015	0.015	0.000	0.000	0.000	0.000
107	C	140	THR	0	-0.043	-0.024	31.281	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	141	GLY	0	0.020	0.021	28.269	0.004	0.004	0.000	0.000	0.000	0.000
109	C	142	LEU	0	-0.008	-0.042	21.891	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	143	ALA	0	-0.003	0.003	23.441	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	144	ASN	0	0.042	0.021	25.162	-0.009	-0.009	0.000	0.000	0.000	0.000
112	C	145	VAL	0	-0.028	-0.012	21.806	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	146	LEU	0	-0.019	-0.012	18.494	0.001	0.001	0.000	0.000	0.000	0.000
114	C	147	ALA	0	-0.013	-0.006	22.091	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	148	ASN	0	-0.093	-0.037	24.822	-0.009	-0.009	0.000	0.000	0.000	0.000
116	C	149	PHE	0	-0.020	0.001	16.317	0.003	0.003	0.000	0.000	0.000	0.000
117	C	150	ALA	0	0.012	0.001	21.566	-0.008	-0.008	0.000	0.000	0.000	0.000
118	C	151	ASP	-1	-0.951	-0.995	20.528	0.013	0.013	0.000	0.000	0.000	0.000
119	C	152	ALA	0	-0.017	0.005	16.553	0.005	0.005	0.000	0.000	0.000	0.000
120	C	153	LYS	1	0.961	0.975	12.083	-0.023	-0.023	0.000	0.000	0.000	0.000
121	C	154	ALA	0	0.009	0.011	9.423	0.036	0.036	0.000	0.000	0.000	0.000
122	C	155	GLU	-1	-0.899	-0.937	9.113	0.106	0.106	0.000	0.000	0.000	0.000
123	C	156	GLY	0	-0.048	-0.035	5.239	0.089	0.089	0.000	0.000	0.000	0.000
124	C	157	ARG	1	0.734	0.853	1.869	1.043	1.798	5.523	-2.630	-3.648	0.001
125	C	158	ASP	-1	-0.779	-0.865	3.497	0.820	1.541	0.025	-0.242	-0.504	-0.002
126	C	159	THR	0	-0.025	-0.011	5.700	-0.423	-0.423	0.000	0.000	0.000	0.000
127	C	160	ILE	0	0.010	0.011	7.734	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	161	ASN	0	-0.008	-0.012	11.401	-0.053	-0.053	0.000	0.000	0.000	0.000
129	C	162	GLY	0	0.008	0.004	11.533	-0.052	-0.052	0.000	0.000	0.000	0.000
130	C	163	GLN	0	0.016	0.024	10.484	-0.053	-0.053	0.000	0.000	0.000	0.000
131	C	164	ASN	0	0.013	0.019	5.421	0.369	0.369	0.000	0.000	0.000	0.000
132	C	165	THR	0	-0.038	-0.025	7.074	-0.090	-0.090	0.000	0.000	0.000	0.000
133	C	166	ILE	0	0.026	0.004	6.633	0.025	0.025	0.000	0.000	0.000	0.000
134	C	167	ARG	1	0.883	0.955	6.055	-0.689	-0.689	0.000	0.000	0.000	0.000
135	C	168	ILE	0	-0.008	-0.016	9.140	0.025	0.025	0.000	0.000	0.000	0.000
136	C	169	SER	0	-0.018	-0.018	12.204	-0.011	-0.011	0.000	0.000	0.000	0.000
137	C	170	GLY	0	0.077	0.017	14.853	-0.021	-0.021	0.000	0.000	0.000	0.000
138	C	171	LYS	1	0.856	0.935	18.500	-0.019	-0.019	0.000	0.000	0.000	0.000
139	C	172	VAL	0	0.045	0.041	21.674	-0.007	-0.007	0.000	0.000	0.000	0.000
140	C	173	SER	0	0.022	0.021	24.117	0.002	0.002	0.000	0.000	0.000	0.000
141	C	174	ALA	0	0.049	0.005	27.864	0.004	0.004	0.000	0.000	0.000	0.000
142	C	175	GLN	0	-0.025	-0.011	30.087	0.002	0.002	0.000	0.000	0.000	0.000
143	C	176	ALA	0	0.052	0.023	27.347	0.001	0.001	0.000	0.000	0.000	0.000
144	C	177	VAL	0	0.001	0.003	25.664	0.004	0.004	0.000	0.000	0.000	0.000
145	C	178	ASN	0	-0.020	-0.023	28.113	0.006	0.006	0.000	0.000	0.000	0.000
146	C	179	GLN	0	-0.034	-0.010	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	180	ILE	0	0.029	0.042	25.595	0.001	0.001	0.000	0.000	0.000	0.000
148	C	181	ALA	0	-0.013	-0.004	28.419	0.004	0.004	0.000	0.000	0.000	0.000
149	C	182	PRO	0	0.063	0.036	30.397	0.001	0.001	0.000	0.000	0.000	0.000
150	C	183	PRO	0	-0.013	-0.013	32.334	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	184	PHE	0	-0.002	0.002	25.556	0.000	0.000	0.000	0.000	0.000	0.000
152	C	185	ASN	0	-0.033	-0.019	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	186	ALA	0	-0.010	0.011	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	187	THR	0	0.008	-0.009	31.334	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	188	GLN	0	-0.016	-0.003	28.331	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	189	PRO	0	-0.037	-0.027	26.299	0.004	0.004	0.000	0.000	0.000	0.000
157	C	190	VAL	0	0.009	0.003	23.453	0.000	0.000	0.000	0.000	0.000	0.000
158	C	191	PRO	0	-0.019	0.006	20.851	0.000	0.000	0.000	0.000	0.000	0.000
159	C	192	ALA	0	0.041	0.015	19.082	0.006	0.006	0.000	0.000	0.000	0.000
160	C	193	THR	0	-0.023	-0.007	12.647	0.005	0.005	0.000	0.000	0.000	0.000
161	C	194	VAL	0	-0.008	-0.003	14.433	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	195	TRP	0	-0.030	-0.027	9.081	-0.021	-0.021	0.000	0.000	0.000	0.000
163	C	196	ILE	0	-0.004	-0.001	11.550	-0.015	-0.015	0.000	0.000	0.000	0.000
164	C	197	GLN	0	-0.027	-0.010	11.234	-0.043	-0.043	0.000	0.000	0.000	0.000
165	C	198	GLU	-1	-0.770	-0.871	6.271	-1.625	-1.625	0.000	0.000	0.000	0.000
166	C	199	THR	0	-0.049	-0.030	10.107	-0.008	-0.008	0.000	0.000	0.000	0.000
167	C	200	GLY	0	-0.001	-0.013	12.510	0.048	0.048	0.000	0.000	0.000	0.000
168	C	201	ASP	-1	-0.870	-0.940	16.085	-0.047	-0.047	0.000	0.000	0.000	0.000
169	C	202	HIS	1	0.782	0.903	13.826	0.157	0.157	0.000	0.000	0.000	0.000
170	C	203	GLN	0	0.065	0.028	16.157	0.020	0.020	0.000	0.000	0.000	0.000
171	C	204	LEU	0	0.024	0.016	15.807	0.003	0.003	0.000	0.000	0.000	0.000
172	C	205	ALA	0	0.004	-0.008	13.382	0.002	0.002	0.000	0.000	0.000	0.000
173	C	206	GLN	0	0.000	0.012	13.244	0.016	0.016	0.000	0.000	0.000	0.000
174	C	207	ALA	0	0.016	0.018	15.660	-0.009	-0.009	0.000	0.000	0.000	0.000
175	C	208	GLN	0	-0.004	0.001	16.442	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	209	LEU	0	-0.032	-0.010	18.684	-0.009	-0.009	0.000	0.000	0.000	0.000
177	C	210	ASP	-1	-0.848	-0.933	20.184	0.105	0.105	0.000	0.000	0.000	0.000
178	C	211	ARG	1	0.846	0.920	22.220	-0.070	-0.070	0.000	0.000	0.000	0.000
179	C	212	GLY	0	0.025	0.017	24.165	-0.009	-0.009	0.000	0.000	0.000	0.000
180	C	213	SER	0	-0.036	-0.028	23.995	0.001	0.001	0.000	0.000	0.000	0.000
181	C	214	GLY	0	0.037	0.025	21.631	0.001	0.001	0.000	0.000	0.000	0.000
182	C	215	ASN	0	-0.066	-0.028	22.690	0.008	0.008	0.000	0.000	0.000	0.000
183	C	216	SER	0	0.010	0.007	21.186	0.001	0.001	0.000	0.000	0.000	0.000
184	C	217	VAL	0	0.018	0.015	22.762	0.000	0.000	0.000	0.000	0.000	0.000
185	C	218	GLN	0	0.015	0.004	16.333	0.010	0.010	0.000	0.000	0.000	0.000
186	C	219	MET	0	0.017	0.011	19.706	-0.010	-0.010	0.000	0.000	0.000	0.000
187	C	220	THR	0	-0.024	-0.028	16.159	0.002	0.002	0.000	0.000	0.000	0.000
188	C	221	LEU	0	-0.041	-0.020	18.051	-0.013	-0.013	0.000	0.000	0.000	0.000
189	C	222	SER	0	0.008	-0.004	18.012	0.017	0.017	0.000	0.000	0.000	0.000
190	C	223	LYS	1	0.902	0.959	19.797	-0.113	-0.113	0.000	0.000	0.000	0.000
191	C	224	TRP	0	0.062	0.015	16.091	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	225	GLY	0	0.003	0.006	23.004	-0.005	-0.005	0.000	0.000	0.000	0.000
193	C	226	GLH	0	-0.123	-0.096	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	227	LYS	1	0.959	0.980	27.486	-0.040	-0.040	0.000	0.000	0.000	0.000
195	C	228	VAL	0	0.032	0.021	29.878	0.004	0.004	0.000	0.000	0.000	0.000
196	C	229	GLN	0	-0.053	-0.025	32.251	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	230	VAL	0	0.021	0.008	35.050	0.003	0.003	0.000	0.000	0.000	0.000
198	C	231	THR	0	-0.036	-0.009	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
199	C	232	LYS	1	0.961	0.983	41.144	-0.031	-0.031	0.000	0.000	0.000	0.000
200	C	233	PRO	0	0.020	0.023	41.249	0.000	0.000	0.000	0.000	0.000	0.000
201	C	234	PRO	0	-0.011	-0.006	43.620	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	235	VAL	0	0.031	0.023	46.872	0.001	0.001	0.000	0.000	0.000	0.000
203	C	236	SER	0	-0.026	-0.015	49.325	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	237	LYS	1	0.931	0.949	52.578	-0.028	-0.028	0.000	0.000	0.000	0.000
205	C	238	LEU	0	0.056	0.046	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:34:SER)