FMO DATABASE

FMODB ID: RM728

Calculation Name: 6IQL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1h-pyrrolo[2,3-b]pyridine

Ligand 3-letter code: L74

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IQL

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABE7

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	353
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4903138.177804
FMO2-HF: Nuclear repulsion	4765981.539396
FMO2-HF: Total energy	-137156.638408
FMO2-MP2: Total energy	-137551.659303

3D Structure Molmil

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:31:GLY)

Summations of interaction energy for fragment #1(A:31:GLY)

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.
41.173	42.903	-0.011	-0.761	-0.958	-0.002

Interaction energy analysis for fragmet #1(A:31:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.925

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	33	ALA	0	0.002	-0.006	3.660	8.600	10.177	-0.010	-0.748	-0.820	-0.002
4	A	34	ALA	0	0.083	0.036	5.095	6.686	6.839	-0.001	-0.013	-0.138	0.000
5	A	35	LEU	0	0.019	0.026	7.142	3.890	3.890	0.000	0.000	0.000	0.000
6	A	36	VAL	0	0.006	-0.003	8.164	3.408	3.408	0.000	0.000	0.000	0.000
7	A	37	GLY	0	0.017	-0.004	9.127	2.846	2.846	0.000	0.000	0.000	0.000
8	A	38	GLY	0	0.058	0.033	10.966	2.366	2.366	0.000	0.000	0.000	0.000
9	A	39	VAL	0	-0.026	-0.026	12.758	2.084	2.084	0.000	0.000	0.000	0.000
10	A	40	LEU	0	-0.023	-0.006	12.786	1.647	1.647	0.000	0.000	0.000	0.000
11	A	41	LEU	0	-0.015	0.000	15.017	1.314	1.314	0.000	0.000	0.000	0.000
12	A	42	ILE	0	0.005	-0.001	16.772	1.218	1.218	0.000	0.000	0.000	0.000
13	A	43	GLY	0	0.026	0.016	18.470	1.046	1.046	0.000	0.000	0.000	0.000
14	A	44	LEU	0	-0.011	-0.015	18.958	0.960	0.960	0.000	0.000	0.000	0.000
15	A	45	VAL	0	-0.020	-0.001	21.014	0.747	0.747	0.000	0.000	0.000	0.000
16	A	46	LEU	0	-0.010	0.009	22.693	0.729	0.729	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.008	0.007	24.198	0.657	0.657	0.000	0.000	0.000	0.000
18	A	48	GLY	0	0.013	0.008	25.120	0.478	0.478	0.000	0.000	0.000	0.000
19	A	49	ASN	0	0.018	-0.015	25.917	0.841	0.841	0.000	0.000	0.000	0.000
20	A	50	SER	0	-0.015	-0.015	28.383	0.542	0.542	0.000	0.000	0.000	0.000
21	A	51	LEU	0	0.035	0.021	30.062	0.425	0.425	0.000	0.000	0.000	0.000
22	A	52	VAL	0	0.000	0.009	31.014	0.380	0.380	0.000	0.000	0.000	0.000
23	A	53	CYS	0	-0.057	-0.023	32.449	0.306	0.306	0.000	0.000	0.000	0.000
24	A	54	VAL	0	-0.020	-0.009	34.692	0.328	0.328	0.000	0.000	0.000	0.000
25	A	55	SER	0	0.014	0.002	35.730	0.329	0.329	0.000	0.000	0.000	0.000
26	A	56	VAL	0	-0.032	-0.026	38.149	0.299	0.299	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.035	-0.014	39.397	0.236	0.236	0.000	0.000	0.000	0.000
28	A	58	SER	0	-0.012	0.016	40.911	0.170	0.170	0.000	0.000	0.000	0.000
29	A	59	GLU	-1	-0.882	-0.918	42.417	-7.267	-7.267	0.000	0.000	0.000	0.000
30	A	60	ARG	1	0.833	0.891	44.256	6.749	6.749	0.000	0.000	0.000	0.000
31	A	61	THR	0	-0.089	-0.074	46.222	0.111	0.111	0.000	0.000	0.000	0.000
32	A	62	LEU	0	0.026	0.030	39.670	0.050	0.050	0.000	0.000	0.000	0.000
33	A	63	GLN	0	0.054	0.043	42.858	-0.282	-0.282	0.000	0.000	0.000	0.000
34	A	64	THR	0	-0.031	-0.016	43.599	0.200	0.200	0.000	0.000	0.000	0.000
35	A	65	PRO	0	0.046	0.021	43.688	-0.159	-0.159	0.000	0.000	0.000	0.000
36	A	66	THR	0	-0.004	-0.027	40.080	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	67	ASN	0	-0.008	-0.015	39.434	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	68	TYR	0	0.014	0.008	38.935	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	69	PHE	0	-0.013	-0.014	38.417	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	70	ILE	0	0.001	0.011	34.306	-0.242	-0.242	0.000	0.000	0.000	0.000
41	A	71	VAL	0	0.005	0.007	34.343	-0.307	-0.307	0.000	0.000	0.000	0.000
42	A	72	SER	0	-0.052	-0.044	34.691	-0.233	-0.233	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.039	-0.015	30.048	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	74	ALA	0	0.042	0.018	30.171	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	75	ALA	0	0.009	-0.007	29.939	-0.378	-0.378	0.000	0.000	0.000	0.000
46	A	76	ALA	0	-0.025	-0.006	30.371	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	77	ASP	-1	-0.793	-0.908	26.062	-12.487	-12.487	0.000	0.000	0.000	0.000
48	A	78	LEU	0	-0.050	-0.025	25.545	-0.592	-0.592	0.000	0.000	0.000	0.000
49	A	79	LEU	0	-0.008	0.000	26.783	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	80	LEU	0	-0.004	0.004	21.708	-0.343	-0.343	0.000	0.000	0.000	0.000
51	A	81	ALA	0	0.011	-0.012	22.104	-0.742	-0.742	0.000	0.000	0.000	0.000
52	A	82	VAL	0	-0.011	-0.010	22.083	-0.528	-0.528	0.000	0.000	0.000	0.000
53	A	83	LEU	0	-0.015	-0.021	23.440	-0.221	-0.221	0.000	0.000	0.000	0.000
54	A	84	VAL	0	0.010	0.020	20.068	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	85	LEU	0	-0.007	0.008	17.870	-0.876	-0.876	0.000	0.000	0.000	0.000
56	A	86	PRO	0	-0.005	0.001	16.986	-1.386	-1.386	0.000	0.000	0.000	0.000
57	A	87	LEU	0	-0.026	-0.010	16.731	-1.005	-1.005	0.000	0.000	0.000	0.000
58	A	88	PHE	0	0.047	0.031	13.498	-0.783	-0.783	0.000	0.000	0.000	0.000
59	A	89	VAL	0	0.032	0.026	11.670	-1.581	-1.581	0.000	0.000	0.000	0.000
60	A	90	TYR	0	-0.031	-0.023	11.950	-2.382	-2.382	0.000	0.000	0.000	0.000
61	A	91	SER	0	-0.024	-0.021	13.112	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	92	GLU	-1	-0.914	-0.965	9.766	-28.729	-28.729	0.000	0.000	0.000	0.000
63	A	93	VAL	0	-0.105	-0.050	8.068	-4.070	-4.070	0.000	0.000	0.000	0.000
64	A	94	GLN	0	-0.039	-0.006	8.355	-2.506	-2.506	0.000	0.000	0.000	0.000
65	A	95	GLY	0	-0.037	-0.019	8.616	0.634	0.634	0.000	0.000	0.000	0.000
66	A	96	GLY	0	0.009	0.002	9.370	1.337	1.337	0.000	0.000	0.000	0.000
67	A	97	VAL	0	-0.059	-0.025	12.719	2.038	2.038	0.000	0.000	0.000	0.000
68	A	98	TRP	0	-0.007	-0.009	14.787	-0.272	-0.272	0.000	0.000	0.000	0.000
69	A	99	LEU	0	0.019	-0.002	15.813	0.387	0.387	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.009	0.009	19.553	0.696	0.696	0.000	0.000	0.000	0.000
71	A	101	SER	0	-0.010	-0.010	22.846	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	102	PRO	0	0.098	0.027	25.175	-0.315	-0.315	0.000	0.000	0.000	0.000
73	A	103	ARG	1	1.010	0.998	26.553	9.371	9.371	0.000	0.000	0.000	0.000
74	A	104	LEU	0	0.008	0.021	23.881	0.099	0.099	0.000	0.000	0.000	0.000
75	A	105	CYS	0	0.065	0.045	21.931	-0.245	-0.245	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.772	-0.906	24.026	-11.368	-11.368	0.000	0.000	0.000	0.000
77	A	107	THR	0	-0.102	-0.061	27.247	0.164	0.164	0.000	0.000	0.000	0.000
78	A	108	LEU	0	0.024	0.017	21.823	0.125	0.125	0.000	0.000	0.000	0.000
79	A	109	MET	0	-0.009	0.002	22.511	-0.265	-0.265	0.000	0.000	0.000	0.000
80	A	110	ALA	0	0.019	0.009	24.828	0.107	0.107	0.000	0.000	0.000	0.000
81	A	111	MET	0	-0.019	-0.007	26.315	0.406	0.406	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.758	-0.872	21.757	-14.411	-14.411	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.005	0.012	25.252	0.216	0.216	0.000	0.000	0.000	0.000
84	A	114	MET	0	0.006	0.019	27.700	0.422	0.422	0.000	0.000	0.000	0.000
85	A	115	LEU	0	-0.015	0.001	26.530	0.329	0.329	0.000	0.000	0.000	0.000
86	A	116	CYS	0	-0.025	-0.001	25.080	0.220	0.220	0.000	0.000	0.000	0.000
87	A	117	THR	0	0.015	0.007	27.153	0.262	0.262	0.000	0.000	0.000	0.000
88	A	118	ALA	0	0.018	0.019	30.658	0.297	0.297	0.000	0.000	0.000	0.000
89	A	119	SER	0	-0.023	-0.006	28.084	0.195	0.195	0.000	0.000	0.000	0.000
90	A	120	ILE	0	0.021	0.005	27.209	0.267	0.267	0.000	0.000	0.000	0.000
91	A	121	TRP	0	0.016	-0.008	31.240	0.479	0.479	0.000	0.000	0.000	0.000
92	A	122	ASN	0	-0.007	0.004	33.402	0.550	0.550	0.000	0.000	0.000	0.000
93	A	123	LEU	0	0.027	0.022	29.924	0.250	0.250	0.000	0.000	0.000	0.000
94	A	124	CYS	0	-0.068	-0.001	34.493	0.250	0.250	0.000	0.000	0.000	0.000
95	A	125	ALA	0	0.009	0.008	37.384	0.255	0.255	0.000	0.000	0.000	0.000
96	A	126	ILE	0	-0.009	-0.014	35.105	0.257	0.257	0.000	0.000	0.000	0.000
97	A	127	SER	0	-0.037	-0.057	37.456	0.225	0.225	0.000	0.000	0.000	0.000
98	A	128	VAL	0	-0.004	-0.001	39.656	0.177	0.177	0.000	0.000	0.000	0.000
99	A	129	ASP	-1	-0.802	-0.879	42.379	-7.182	-7.182	0.000	0.000	0.000	0.000
100	A	130	ARG	1	0.791	0.901	40.705	7.593	7.593	0.000	0.000	0.000	0.000
101	A	131	PHE	0	-0.025	-0.009	43.172	0.058	0.058	0.000	0.000	0.000	0.000
102	A	132	VAL	0	0.033	0.012	47.150	0.107	0.107	0.000	0.000	0.000	0.000
103	A	133	ALA	0	-0.007	0.003	49.911	0.111	0.111	0.000	0.000	0.000	0.000
104	A	134	VAL	0	-0.030	-0.003	50.503	0.115	0.115	0.000	0.000	0.000	0.000
105	A	135	THR	0	-0.017	-0.016	49.652	0.093	0.093	0.000	0.000	0.000	0.000
106	A	136	VAL	0	0.056	0.038	52.076	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	137	PRO	0	-0.020	0.016	51.463	0.124	0.124	0.000	0.000	0.000	0.000
108	A	138	LEU	0	0.057	0.014	52.989	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	139	ARG	1	0.964	0.965	51.529	6.032	6.032	0.000	0.000	0.000	0.000
110	A	140	TYR	0	0.016	0.009	52.226	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	141	ASN	0	-0.011	-0.011	54.784	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	142	GLN	0	-0.006	-0.013	49.116	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	143	GLN	0	0.025	0.014	49.577	-0.234	-0.234	0.000	0.000	0.000	0.000
114	A	144	GLY	0	-0.016	0.009	51.391	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	145	GLN	0	0.025	-0.015	49.697	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	146	CYS	0	0.006	0.021	48.168	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	147	GLN	0	0.049	0.023	44.792	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	148	LEU	0	0.033	0.010	44.141	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	149	LEU	0	0.007	-0.007	44.228	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	150	LEU	0	0.024	0.024	42.007	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	151	ILE	0	0.038	0.033	38.690	-0.189	-0.189	0.000	0.000	0.000	0.000
122	A	152	ALA	0	-0.016	-0.004	39.636	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	153	ALA	0	0.006	-0.002	41.066	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	154	THR	0	0.009	0.005	35.777	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	155	TRP	0	0.005	0.011	34.390	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	156	LEU	0	0.011	0.000	36.914	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	157	LEU	0	0.001	0.014	37.299	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	158	SER	0	-0.003	-0.027	33.040	-0.236	-0.236	0.000	0.000	0.000	0.000
129	A	159	ALA	0	0.002	0.002	33.835	-0.250	-0.250	0.000	0.000	0.000	0.000
130	A	160	ALA	0	-0.031	0.001	35.774	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	161	VAL	0	-0.014	-0.010	32.381	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.011	0.019	30.992	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	163	SER	0	0.006	-0.011	32.323	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	164	PRO	0	-0.041	0.010	34.917	0.040	0.040	0.000	0.000	0.000	0.000
135	A	165	VAL	0	0.018	-0.017	30.710	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	166	VAL	0	-0.012	-0.024	33.285	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	167	CYS	0	-0.006	-0.006	33.911	0.008	0.008	0.000	0.000	0.000	0.000
138	A	168	GLY	0	0.101	0.051	30.226	0.009	0.009	0.000	0.000	0.000	0.000
139	A	169	LEU	0	-0.096	-0.038	30.892	-0.195	-0.195	0.000	0.000	0.000	0.000
140	A	170	ASN	0	-0.061	-0.042	33.437	0.171	0.171	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.856	-0.905	31.149	-10.021	-10.021	0.000	0.000	0.000	0.000
142	A	172	VAL	0	0.004	0.012	29.358	0.096	0.096	0.000	0.000	0.000	0.000
143	A	173	PRO	0	0.016	-0.004	30.789	-0.258	-0.258	0.000	0.000	0.000	0.000
144	A	174	GLY	0	0.008	0.021	29.436	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	175	ARG	1	0.794	0.893	26.206	11.111	11.111	0.000	0.000	0.000	0.000
146	A	176	ASP	-1	-0.890	-0.960	23.327	-12.715	-12.715	0.000	0.000	0.000	0.000
147	A	177	PRO	0	-0.025	-0.023	19.758	0.105	0.105	0.000	0.000	0.000	0.000
148	A	178	ALA	0	-0.006	-0.010	17.561	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	179	VAL	0	-0.050	0.003	19.328	-0.244	-0.244	0.000	0.000	0.000	0.000
150	A	180	CYS	0	-0.005	-0.006	22.468	0.350	0.350	0.000	0.000	0.000	0.000
151	A	181	ARG	1	0.860	0.946	25.548	9.701	9.701	0.000	0.000	0.000	0.000
152	A	182	LEU	0	-0.045	-0.016	23.889	0.267	0.267	0.000	0.000	0.000	0.000
153	A	183	GLU	-1	-0.786	-0.886	21.769	-14.393	-14.393	0.000	0.000	0.000	0.000
154	A	184	ASN	0	0.017	0.014	25.150	0.388	0.388	0.000	0.000	0.000	0.000
155	A	185	ARG	1	0.850	0.907	25.369	11.536	11.536	0.000	0.000	0.000	0.000
156	A	186	ASP	-1	-0.847	-0.917	31.245	-9.044	-9.044	0.000	0.000	0.000	0.000
157	A	187	TYR	0	-0.128	-0.077	29.919	0.038	0.038	0.000	0.000	0.000	0.000
158	A	188	VAL	0	0.048	0.027	26.311	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	189	VAL	0	0.016	0.020	29.119	-0.159	-0.159	0.000	0.000	0.000	0.000
160	A	190	TYR	0	0.042	0.018	31.547	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	191	SER	0	0.026	0.005	28.732	0.041	0.041	0.000	0.000	0.000	0.000
162	A	192	SER	0	0.015	-0.010	27.765	-0.353	-0.353	0.000	0.000	0.000	0.000
163	A	193	VAL	0	-0.032	-0.019	29.450	0.027	0.027	0.000	0.000	0.000	0.000
164	A	194	CYS	0	-0.043	-0.028	33.044	0.150	0.150	0.000	0.000	0.000	0.000
165	A	195	SER	0	0.007	-0.007	29.359	0.043	0.043	0.000	0.000	0.000	0.000
166	A	196	PHE	0	0.037	0.023	27.325	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	197	PHE	0	0.010	-0.005	28.912	0.206	0.206	0.000	0.000	0.000	0.000
168	A	198	LEU	0	0.004	0.005	32.676	0.207	0.207	0.000	0.000	0.000	0.000
169	A	199	PRO	0	0.049	0.020	32.442	0.233	0.233	0.000	0.000	0.000	0.000
170	A	200	CYS	0	-0.017	-0.007	30.976	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	201	ILE	0	-0.012	-0.012	33.668	0.158	0.158	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.008	0.010	37.213	0.245	0.245	0.000	0.000	0.000	0.000
173	A	203	MET	0	-0.011	-0.003	33.092	0.108	0.108	0.000	0.000	0.000	0.000
174	A	204	LEU	0	-0.034	-0.012	34.837	0.153	0.153	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.004	-0.002	37.938	0.211	0.211	0.000	0.000	0.000	0.000
176	A	206	LEU	0	0.012	0.016	39.226	0.220	0.220	0.000	0.000	0.000	0.000
177	A	207	TYR	0	0.020	0.023	38.278	0.158	0.158	0.000	0.000	0.000	0.000
178	A	208	TRP	0	0.014	0.001	40.381	0.223	0.223	0.000	0.000	0.000	0.000
179	A	209	ALA	0	0.012	-0.001	42.773	0.187	0.187	0.000	0.000	0.000	0.000
180	A	210	THR	0	0.011	-0.001	42.686	0.168	0.168	0.000	0.000	0.000	0.000
181	A	211	PHE	0	-0.030	-0.023	43.019	0.161	0.161	0.000	0.000	0.000	0.000
182	A	212	ARG	1	0.903	0.952	45.051	6.596	6.596	0.000	0.000	0.000	0.000
183	A	213	GLY	0	0.028	0.014	47.919	0.166	0.166	0.000	0.000	0.000	0.000
184	A	214	LEU	0	-0.002	0.000	44.739	0.120	0.120	0.000	0.000	0.000	0.000
185	A	215	ARG	1	0.923	0.955	46.722	6.839	6.839	0.000	0.000	0.000	0.000
186	A	216	ARG	1	0.791	0.890	50.645	5.701	5.701	0.000	0.000	0.000	0.000
187	A	217	TRP	0	-0.023	-0.016	52.078	0.072	0.072	0.000	0.000	0.000	0.000
188	A	218	GLU	-1	-0.900	-0.970	50.820	-6.196	-6.196	0.000	0.000	0.000	0.000
189	A	1001	ALA	0	-0.003	0.006	53.926	0.091	0.091	0.000	0.000	0.000	0.000
190	A	1002	ASP	-1	-0.790	-0.882	56.454	-5.443	-5.443	0.000	0.000	0.000	0.000
191	A	1003	LEU	0	-0.015	0.014	55.931	0.095	0.095	0.000	0.000	0.000	0.000
192	A	1004	GLU	-1	-1.001	-1.007	57.110	-5.497	-5.497	0.000	0.000	0.000	0.000
193	A	1005	ASP	-1	-0.794	-0.891	59.066	-5.156	-5.156	0.000	0.000	0.000	0.000
194	A	1006	ASN	0	-0.072	-0.033	61.724	0.075	0.075	0.000	0.000	0.000	0.000
195	A	1007	TRP	0	-0.039	-0.024	56.257	0.088	0.088	0.000	0.000	0.000	0.000
196	A	1008	GLU	-1	-0.910	-0.942	61.951	-5.104	-5.104	0.000	0.000	0.000	0.000
197	A	1009	THR	0	0.009	-0.026	63.923	0.112	0.112	0.000	0.000	0.000	0.000
198	A	1010	LEU	0	-0.057	-0.021	63.448	0.110	0.110	0.000	0.000	0.000	0.000
199	A	1011	ASN	0	-0.055	-0.041	63.587	0.095	0.095	0.000	0.000	0.000	0.000
200	A	1012	ASP	-1	-0.793	-0.875	67.309	-4.568	-4.568	0.000	0.000	0.000	0.000
201	A	1013	ASN	0	-0.006	-0.021	69.578	0.149	0.149	0.000	0.000	0.000	0.000
202	A	1014	LEU	0	0.009	-0.001	68.521	0.080	0.080	0.000	0.000	0.000	0.000
203	A	1015	LYS	1	0.798	0.885	70.914	4.593	4.593	0.000	0.000	0.000	0.000
204	A	1016	VAL	0	-0.033	-0.016	72.753	0.053	0.053	0.000	0.000	0.000	0.000
205	A	1017	ILE	0	-0.026	-0.014	74.412	0.068	0.068	0.000	0.000	0.000	0.000
206	A	1018	GLU	-1	-0.884	-0.947	73.666	-4.331	-4.331	0.000	0.000	0.000	0.000
207	A	1019	LYS	1	0.854	0.930	73.802	4.423	4.423	0.000	0.000	0.000	0.000
208	A	1020	ALA	0	0.004	0.025	78.764	0.018	0.018	0.000	0.000	0.000	0.000
209	A	1021	ASP	-1	-0.815	-0.882	81.113	-3.867	-3.867	0.000	0.000	0.000	0.000
210	A	1022	ASN	0	-0.023	-0.037	84.320	0.049	0.049	0.000	0.000	0.000	0.000
211	A	1023	ALA	0	0.061	0.008	84.150	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	1024	ALA	0	-0.017	-0.003	83.986	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	1025	GLN	0	0.001	-0.003	80.436	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	1026	VAL	0	0.005	0.005	79.345	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	1027	LYS	1	0.946	0.991	78.923	3.933	3.933	0.000	0.000	0.000	0.000
216	A	1028	ASP	-1	-0.833	-0.898	78.402	-4.161	-4.161	0.000	0.000	0.000	0.000
217	A	1029	ALA	0	-0.009	0.004	75.129	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	1030	LEU	0	0.012	-0.002	74.184	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	1031	THR	0	-0.041	-0.032	74.657	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	1032	LYS	1	0.826	0.902	72.239	4.254	4.254	0.000	0.000	0.000	0.000
221	A	1033	MET	0	-0.025	-0.010	70.165	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	1034	ARG	1	0.791	0.861	69.886	4.420	4.420	0.000	0.000	0.000	0.000
223	A	1035	ALA	0	-0.012	-0.005	70.926	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	1036	ALA	0	0.034	0.014	66.286	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	1037	ALA	0	-0.043	-0.017	65.658	-0.086	-0.086	0.000	0.000	0.000	0.000
226	A	1038	LEU	0	-0.009	-0.017	65.948	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	1039	ASP	-1	-0.819	-0.889	63.302	-5.265	-5.265	0.000	0.000	0.000	0.000
228	A	1040	ALA	0	0.029	0.025	61.188	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	1041	GLN	0	-0.107	-0.047	60.823	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	1042	LYS	1	0.730	0.858	58.320	5.383	5.383	0.000	0.000	0.000	0.000
231	A	1043	ALA	-1	-0.893	-0.931	54.285	-6.062	-6.062	0.000	0.000	0.000	0.000
232	A	1059	LYS	1	1.007	0.986	56.337	5.414	5.414	0.000	0.000	0.000	0.000
233	A	1060	ASP	-1	-0.839	-0.920	58.054	-5.526	-5.526	0.000	0.000	0.000	0.000
234	A	1061	PHE	0	0.007	0.011	58.110	0.061	0.061	0.000	0.000	0.000	0.000
235	A	1062	ARG	1	0.914	0.942	60.146	5.035	5.035	0.000	0.000	0.000	0.000
236	A	1063	HIS	0	0.004	0.005	63.150	0.040	0.040	0.000	0.000	0.000	0.000
237	A	1064	GLY	0	0.013	0.001	63.415	0.058	0.058	0.000	0.000	0.000	0.000
238	A	1065	PHE	0	-0.007	-0.014	63.976	0.071	0.071	0.000	0.000	0.000	0.000
239	A	1066	ASP	-1	-0.813	-0.918	65.785	-4.827	-4.827	0.000	0.000	0.000	0.000
240	A	1067	ILE	0	-0.044	-0.005	67.824	0.085	0.085	0.000	0.000	0.000	0.000
241	A	1068	LEU	0	-0.044	-0.021	66.137	0.063	0.063	0.000	0.000	0.000	0.000
242	A	1069	VAL	0	0.010	0.010	68.884	0.045	0.045	0.000	0.000	0.000	0.000
243	A	1070	GLY	0	0.048	0.026	71.383	0.055	0.055	0.000	0.000	0.000	0.000
244	A	1071	GLN	0	0.057	0.019	71.822	0.013	0.013	0.000	0.000	0.000	0.000
245	A	1072	ILE	0	-0.034	-0.014	70.132	0.028	0.028	0.000	0.000	0.000	0.000
246	A	1073	ASP	-1	-0.786	-0.852	74.731	-4.319	-4.319	0.000	0.000	0.000	0.000
247	A	1074	ASP	-1	-0.920	-0.956	77.485	-4.098	-4.098	0.000	0.000	0.000	0.000
248	A	1075	ALA	0	-0.032	-0.024	77.095	0.063	0.063	0.000	0.000	0.000	0.000
249	A	1076	LEU	0	-0.018	-0.001	78.328	0.050	0.050	0.000	0.000	0.000	0.000
250	A	1077	LYS	1	0.892	0.937	80.187	3.850	3.850	0.000	0.000	0.000	0.000
251	A	1078	LEU	0	-0.012	-0.010	81.181	0.061	0.061	0.000	0.000	0.000	0.000
252	A	1079	ALA	0	-0.011	-0.009	81.464	0.048	0.048	0.000	0.000	0.000	0.000
253	A	1080	ASN	0	-0.017	-0.019	83.566	0.031	0.031	0.000	0.000	0.000	0.000
254	A	1081	GLU	-1	-0.907	-0.936	86.005	-3.683	-3.683	0.000	0.000	0.000	0.000
255	A	1082	GLY	0	-0.002	-0.002	87.523	0.038	0.038	0.000	0.000	0.000	0.000
256	A	1083	LYS	1	0.865	0.949	85.472	3.713	3.713	0.000	0.000	0.000	0.000
257	A	1084	VAL	0	0.032	0.007	82.882	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	1085	LYS	1	0.880	0.938	82.867	3.865	3.865	0.000	0.000	0.000	0.000
259	A	1086	GLU	-1	-0.822	-0.927	83.261	-3.805	-3.805	0.000	0.000	0.000	0.000
260	A	1087	ALA	0	0.020	0.002	80.174	-0.056	-0.056	0.000	0.000	0.000	0.000
261	A	1088	GLN	0	0.040	0.034	78.493	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	1089	ALA	0	0.057	0.032	77.335	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	1090	ALA	0	0.005	0.006	76.902	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	1091	ALA	0	0.005	0.002	74.259	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	1092	GLU	-1	-0.927	-0.958	72.680	-4.433	-4.433	0.000	0.000	0.000	0.000
266	A	1093	GLN	0	0.018	0.014	71.943	-0.102	-0.102	0.000	0.000	0.000	0.000
267	A	1094	LEU	0	0.040	0.026	71.300	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	1095	LYS	1	0.847	0.941	68.020	4.506	4.506	0.000	0.000	0.000	0.000
269	A	1096	THR	0	-0.017	-0.025	67.174	-0.104	-0.104	0.000	0.000	0.000	0.000
270	A	1097	THR	0	-0.029	-0.022	66.805	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	1098	ARG	1	0.871	0.925	64.980	4.736	4.736	0.000	0.000	0.000	0.000
272	A	1099	ASN	0	0.018	0.002	62.684	-0.116	-0.116	0.000	0.000	0.000	0.000
273	A	1100	ALA	0	0.004	0.012	61.372	-0.107	-0.107	0.000	0.000	0.000	0.000
274	A	1101	TYR	0	-0.021	-0.007	60.457	-0.092	-0.092	0.000	0.000	0.000	0.000
275	A	1102	ILE	0	0.026	0.027	58.056	-0.126	-0.126	0.000	0.000	0.000	0.000
276	A	1103	GLN	0	0.017	0.012	55.763	-0.247	-0.247	0.000	0.000	0.000	0.000
277	A	1104	LYS	1	0.841	0.911	54.796	5.550	5.550	0.000	0.000	0.000	0.000
278	A	1105	TYR	0	0.054	0.020	54.253	-0.168	-0.168	0.000	0.000	0.000	0.000
279	A	1106	LEU	0	0.056	0.028	51.038	-0.136	-0.136	0.000	0.000	0.000	0.000
280	A	304	LYS	1	0.889	0.943	49.873	6.027	6.027	0.000	0.000	0.000	0.000
281	A	305	ILE	0	-0.013	-0.004	49.001	-0.176	-0.176	0.000	0.000	0.000	0.000
282	A	306	THR	0	0.048	0.032	49.273	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	307	GLY	0	-0.070	-0.040	46.786	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	308	ARG	1	0.872	0.939	45.044	6.694	6.694	0.000	0.000	0.000	0.000
285	A	309	GLU	-1	-0.811	-0.913	44.262	-7.256	-7.256	0.000	0.000	0.000	0.000
286	A	310	ARG	1	0.939	0.980	43.945	6.885	6.885	0.000	0.000	0.000	0.000
287	A	311	LYS	1	0.836	0.911	36.396	8.523	8.523	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.035	0.020	39.697	-0.282	-0.282	0.000	0.000	0.000	0.000
289	A	313	MET	0	0.041	0.012	39.601	-0.306	-0.306	0.000	0.000	0.000	0.000
290	A	314	ARG	1	0.925	0.967	36.995	8.103	8.103	0.000	0.000	0.000	0.000
291	A	315	VAL	0	-0.010	-0.009	34.303	-0.270	-0.270	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.039	0.020	34.597	-0.297	-0.297	0.000	0.000	0.000	0.000
293	A	317	ALA	0	0.009	0.006	34.796	-0.238	-0.238	0.000	0.000	0.000	0.000
294	A	318	VAL	0	-0.034	-0.012	30.383	-0.270	-0.270	0.000	0.000	0.000	0.000
295	A	319	VAL	0	0.010	0.011	30.267	-0.433	-0.433	0.000	0.000	0.000	0.000
296	A	320	VAL	0	0.025	0.011	29.948	-0.364	-0.364	0.000	0.000	0.000	0.000
297	A	321	GLY	0	0.005	0.004	30.062	-0.232	-0.232	0.000	0.000	0.000	0.000
298	A	322	ALA	0	0.012	-0.004	25.968	-0.407	-0.407	0.000	0.000	0.000	0.000
299	A	323	PHE	0	0.026	0.004	25.287	-0.566	-0.566	0.000	0.000	0.000	0.000
300	A	324	LEU	0	0.015	0.010	25.965	-0.441	-0.441	0.000	0.000	0.000	0.000
301	A	325	VAL	0	-0.022	-0.005	22.716	-0.355	-0.355	0.000	0.000	0.000	0.000
302	A	326	CYS	0	-0.053	-0.021	21.415	-0.735	-0.735	0.000	0.000	0.000	0.000
303	A	327	TRP	0	0.058	0.022	21.291	-0.711	-0.711	0.000	0.000	0.000	0.000
304	A	328	THR	0	-0.036	-0.034	23.788	0.220	0.220	0.000	0.000	0.000	0.000
305	A	329	PRO	0	-0.030	-0.017	19.890	0.026	0.026	0.000	0.000	0.000	0.000
306	A	330	PHE	0	0.047	0.030	19.404	-0.269	-0.269	0.000	0.000	0.000	0.000
307	A	331	PHE	0	0.050	0.015	21.149	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	332	VAL	0	0.017	0.022	24.041	0.301	0.301	0.000	0.000	0.000	0.000
309	A	333	VAL	0	0.007	0.017	18.448	0.204	0.204	0.000	0.000	0.000	0.000
310	A	334	HIS	1	0.816	0.892	21.225	13.935	13.935	0.000	0.000	0.000	0.000
311	A	335	ILE	0	0.032	0.021	23.086	0.287	0.287	0.000	0.000	0.000	0.000
312	A	336	THR	0	0.000	-0.021	24.448	0.387	0.387	0.000	0.000	0.000	0.000
313	A	337	ARG	1	0.854	0.913	18.722	15.958	15.958	0.000	0.000	0.000	0.000
314	A	338	ALA	0	-0.049	-0.015	23.603	-0.043	-0.043	0.000	0.000	0.000	0.000
315	A	339	LEU	0	-0.001	-0.004	26.278	0.399	0.399	0.000	0.000	0.000	0.000
316	A	340	CYS	0	-0.044	-0.003	25.136	0.747	0.747	0.000	0.000	0.000	0.000
317	A	341	PRO	0	0.015	-0.006	25.991	-0.452	-0.452	0.000	0.000	0.000	0.000
318	A	342	ALA	0	-0.020	0.003	25.609	-0.380	-0.380	0.000	0.000	0.000	0.000
319	A	344	PHE	0	0.003	0.003	19.997	-0.483	-0.483	0.000	0.000	0.000	0.000
320	A	345	VAL	0	0.056	0.023	18.155	-0.119	-0.119	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.026	-0.017	15.104	-0.602	-0.602	0.000	0.000	0.000	0.000
322	A	347	PRO	0	0.078	0.034	12.016	-0.353	-0.353	0.000	0.000	0.000	0.000
323	A	348	ARG	1	0.995	1.001	9.111	26.502	26.502	0.000	0.000	0.000	0.000
324	A	349	LEU	0	0.013	0.006	10.994	-0.635	-0.635	0.000	0.000	0.000	0.000
325	A	350	VAL	0	0.024	0.021	14.245	0.489	0.489	0.000	0.000	0.000	0.000
326	A	351	SER	0	0.028	0.024	9.971	-0.516	-0.516	0.000	0.000	0.000	0.000
327	A	352	ALA	0	-0.023	-0.012	11.820	0.104	0.104	0.000	0.000	0.000	0.000
328	A	353	VAL	0	-0.020	-0.016	12.827	0.857	0.857	0.000	0.000	0.000	0.000
329	A	354	THR	0	-0.019	-0.019	14.666	0.560	0.560	0.000	0.000	0.000	0.000
330	A	355	TRP	0	-0.002	0.015	8.319	-0.601	-0.601	0.000	0.000	0.000	0.000
331	A	356	LEU	0	-0.021	-0.011	14.732	0.752	0.752	0.000	0.000	0.000	0.000
332	A	357	GLY	0	0.054	0.024	17.317	0.831	0.831	0.000	0.000	0.000	0.000
333	A	358	TYR	0	-0.057	-0.068	16.432	0.309	0.309	0.000	0.000	0.000	0.000
334	A	359	VAL	0	-0.005	0.003	16.410	0.373	0.373	0.000	0.000	0.000	0.000
335	A	360	ASN	0	-0.013	0.001	19.262	0.959	0.959	0.000	0.000	0.000	0.000
336	A	361	SER	0	0.022	0.014	22.417	0.425	0.425	0.000	0.000	0.000	0.000
337	A	362	ALA	0	0.003	0.006	20.976	0.372	0.372	0.000	0.000	0.000	0.000
338	A	363	LEU	0	-0.032	-0.025	21.906	0.417	0.417	0.000	0.000	0.000	0.000
339	A	364	ASN	0	-0.042	-0.023	24.472	0.856	0.856	0.000	0.000	0.000	0.000
340	A	365	PRO	0	0.057	0.032	26.133	0.406	0.406	0.000	0.000	0.000	0.000
341	A	366	ILE	0	0.033	0.032	24.111	0.341	0.341	0.000	0.000	0.000	0.000
342	A	367	ILE	0	-0.044	-0.023	27.506	0.402	0.402	0.000	0.000	0.000	0.000
343	A	368	TYR	0	-0.049	-0.045	30.034	0.505	0.505	0.000	0.000	0.000	0.000
344	A	369	THR	0	-0.012	-0.008	29.747	0.342	0.342	0.000	0.000	0.000	0.000
345	A	370	ILE	0	-0.014	-0.004	27.759	0.160	0.160	0.000	0.000	0.000	0.000
346	A	371	PHE	0	-0.018	0.000	27.130	0.244	0.244	0.000	0.000	0.000	0.000
347	A	372	ASN	0	-0.034	-0.018	32.458	0.570	0.570	0.000	0.000	0.000	0.000
348	A	373	ALA	0	0.048	0.025	35.077	-0.125	-0.125	0.000	0.000	0.000	0.000
349	A	374	GLU	-1	-0.859	-0.917	37.837	-7.204	-7.204	0.000	0.000	0.000	0.000
350	A	375	PHE	0	-0.009	-0.013	36.377	0.196	0.196	0.000	0.000	0.000	0.000
351	A	376	ARG	1	0.842	0.907	37.266	7.472	7.472	0.000	0.000	0.000	0.000
352	A	377	SER	0	-0.046	-0.008	38.145	0.067	0.067	0.000	0.000	0.000	0.000
353	A	378	VAL	-1	-0.906	-0.942	33.231	-9.300	-9.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:GLY)