FMO DATABASE

FMODB ID: 6ZJ7Z

Calculation Name: 2IWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: open form-penicillin g

Ligand 3-letter code: PNM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IWC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A0B0

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3764894.133877
FMO2-HF: Nuclear repulsion	3658968.066324
FMO2-HF: Total energy	-105926.067553
FMO2-MP2: Total energy	-106236.522296

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:331:GLY)

Summations of interaction energy for fragment #1(A:331: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.
-50.294	-49.42	-0.01	-0.34	-0.524	-0.001

Interaction energy analysis for fragmet #1(A:331:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.923

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	333	MET	0	0.063	0.029	3.844	2.453	3.327	-0.010	-0.340	-0.524	-0.001
4	A	334	SER	0	0.006	0.003	6.890	1.851	1.851	0.000	0.000	0.000	0.000
5	A	335	ALA	0	0.069	0.031	5.887	3.206	3.206	0.000	0.000	0.000	0.000
6	A	336	HIS	0	0.029	0.005	6.709	3.665	3.665	0.000	0.000	0.000	0.000
7	A	337	VAL	0	-0.023	-0.014	9.298	2.516	2.516	0.000	0.000	0.000	0.000
8	A	338	GLN	0	-0.046	-0.027	10.519	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	339	GLN	0	0.043	0.038	10.072	2.765	2.765	0.000	0.000	0.000	0.000
10	A	340	ASP	-1	-0.814	-0.880	13.339	-16.694	-16.694	0.000	0.000	0.000	0.000
11	A	341	LYS	1	0.895	0.950	16.005	18.138	18.138	0.000	0.000	0.000	0.000
12	A	342	TYR	0	0.005	0.009	17.382	-0.304	-0.304	0.000	0.000	0.000	0.000
13	A	343	GLU	-1	-0.945	-0.980	16.558	-15.865	-15.865	0.000	0.000	0.000	0.000
14	A	344	THR	0	0.027	0.014	19.595	0.446	0.446	0.000	0.000	0.000	0.000
15	A	345	ASN	0	-0.023	-0.014	23.076	0.056	0.056	0.000	0.000	0.000	0.000
16	A	346	VAL	0	0.017	0.023	25.677	0.472	0.472	0.000	0.000	0.000	0.000
17	A	347	SER	0	0.001	-0.005	28.642	0.100	0.100	0.000	0.000	0.000	0.000
18	A	348	TYR	0	-0.002	-0.008	29.839	0.216	0.216	0.000	0.000	0.000	0.000
19	A	349	LYS	1	0.946	0.975	33.814	7.846	7.846	0.000	0.000	0.000	0.000
20	A	350	LYS	1	0.967	0.975	34.847	8.358	8.358	0.000	0.000	0.000	0.000
21	A	351	LEU	0	0.025	0.014	36.267	0.281	0.281	0.000	0.000	0.000	0.000
22	A	352	ASN	0	-0.017	-0.024	35.943	-0.216	-0.216	0.000	0.000	0.000	0.000
23	A	353	GLN	0	0.050	0.022	38.136	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	354	LEU	0	0.021	0.008	38.168	0.148	0.148	0.000	0.000	0.000	0.000
25	A	355	ALA	0	0.023	0.021	37.914	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	356	PRO	0	-0.028	-0.017	38.902	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	357	TYR	0	-0.082	-0.041	40.255	0.102	0.102	0.000	0.000	0.000	0.000
28	A	358	PHE	0	0.024	0.013	35.014	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	359	LYS	1	0.935	0.968	36.964	7.271	7.271	0.000	0.000	0.000	0.000
30	A	360	GLY	0	-0.026	-0.013	37.634	0.131	0.131	0.000	0.000	0.000	0.000
31	A	361	PHE	0	-0.018	-0.004	33.499	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	362	ASP	-1	-0.808	-0.871	28.801	-10.817	-10.817	0.000	0.000	0.000	0.000
33	A	363	GLY	0	-0.040	-0.031	30.274	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	364	SER	0	-0.059	-0.039	29.857	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	365	PHE	0	0.039	0.014	31.837	0.110	0.110	0.000	0.000	0.000	0.000
36	A	366	VAL	0	-0.005	0.006	29.609	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	367	LEU	0	0.017	0.007	33.076	0.162	0.162	0.000	0.000	0.000	0.000
38	A	368	TYR	0	0.016	-0.007	33.706	-0.274	-0.274	0.000	0.000	0.000	0.000
39	A	369	ASN	0	-0.004	0.009	35.847	0.191	0.191	0.000	0.000	0.000	0.000
40	A	370	GLU	-1	-0.743	-0.839	38.586	-8.083	-8.083	0.000	0.000	0.000	0.000
41	A	371	ARG	1	0.796	0.876	39.627	6.725	6.725	0.000	0.000	0.000	0.000
42	A	372	GLU	-1	-0.898	-0.953	41.331	-7.089	-7.089	0.000	0.000	0.000	0.000
43	A	373	GLN	0	-0.058	-0.011	36.893	-0.274	-0.274	0.000	0.000	0.000	0.000
44	A	374	ALA	0	-0.009	0.013	36.139	-0.241	-0.241	0.000	0.000	0.000	0.000
45	A	375	TYR	0	0.025	-0.014	29.890	0.138	0.138	0.000	0.000	0.000	0.000
46	A	376	SER	0	-0.103	-0.067	34.474	0.318	0.318	0.000	0.000	0.000	0.000
47	A	377	ILE	0	0.033	0.028	29.668	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	378	TYR	0	-0.036	0.000	33.708	0.214	0.214	0.000	0.000	0.000	0.000
49	A	379	ASN	0	0.010	-0.012	29.742	-0.394	-0.394	0.000	0.000	0.000	0.000
50	A	380	GLU	-1	-0.827	-0.900	26.465	-12.120	-12.120	0.000	0.000	0.000	0.000
51	A	381	PRO	0	0.061	0.042	24.809	-0.304	-0.304	0.000	0.000	0.000	0.000
52	A	382	GLU	-1	-0.788	-0.881	24.436	-12.720	-12.720	0.000	0.000	0.000	0.000
53	A	383	SER	0	-0.088	-0.050	26.448	0.016	0.016	0.000	0.000	0.000	0.000
54	A	384	LYS	1	0.853	0.910	22.352	12.372	12.372	0.000	0.000	0.000	0.000
55	A	385	GLN	0	-0.001	0.003	19.257	-1.023	-1.023	0.000	0.000	0.000	0.000
56	A	386	ARG	1	0.774	0.871	16.119	17.431	17.431	0.000	0.000	0.000	0.000
57	A	387	TYR	0	-0.063	-0.076	20.818	-0.431	-0.431	0.000	0.000	0.000	0.000
58	A	388	SER	0	0.051	0.046	23.063	0.211	0.211	0.000	0.000	0.000	0.000
59	A	389	PRO	0	0.013	0.031	23.745	0.511	0.511	0.000	0.000	0.000	0.000
60	A	390	ASN	0	0.031	0.003	26.699	0.589	0.589	0.000	0.000	0.000	0.000
61	A	391	SER	0	-0.022	-0.026	28.810	0.112	0.112	0.000	0.000	0.000	0.000
62	A	392	THR	0	-0.035	-0.022	29.413	0.147	0.147	0.000	0.000	0.000	0.000
63	A	393	TYR	0	0.044	0.014	25.414	0.104	0.104	0.000	0.000	0.000	0.000
64	A	394	LYS	1	0.816	0.904	29.220	9.105	9.105	0.000	0.000	0.000	0.000
65	A	395	ILE	0	0.017	0.016	32.242	0.203	0.203	0.000	0.000	0.000	0.000
66	A	396	TYR	0	0.072	0.016	28.773	0.201	0.201	0.000	0.000	0.000	0.000
67	A	397	LEU	0	0.008	0.015	28.845	0.048	0.048	0.000	0.000	0.000	0.000
68	A	398	ALA	0	0.023	0.002	30.827	0.146	0.146	0.000	0.000	0.000	0.000
69	A	399	LEU	0	-0.061	-0.019	32.412	0.197	0.197	0.000	0.000	0.000	0.000
70	A	400	MET	0	0.030	0.020	25.929	0.108	0.108	0.000	0.000	0.000	0.000
71	A	401	ALA	0	-0.003	0.010	31.645	0.088	0.088	0.000	0.000	0.000	0.000
72	A	402	PHE	0	-0.083	-0.053	34.485	0.291	0.291	0.000	0.000	0.000	0.000
73	A	403	ASP	-1	-0.837	-0.884	32.939	-9.170	-9.170	0.000	0.000	0.000	0.000
74	A	404	GLN	0	-0.006	-0.003	31.487	0.097	0.097	0.000	0.000	0.000	0.000
75	A	405	ASN	0	-0.094	-0.046	34.686	0.306	0.306	0.000	0.000	0.000	0.000
76	A	406	LEU	0	-0.017	0.010	33.993	0.181	0.181	0.000	0.000	0.000	0.000
77	A	407	LEU	0	-0.029	-0.004	37.589	0.205	0.205	0.000	0.000	0.000	0.000
78	A	408	SER	0	0.057	0.008	39.983	0.041	0.041	0.000	0.000	0.000	0.000
79	A	409	LEU	0	0.005	-0.016	42.742	0.067	0.067	0.000	0.000	0.000	0.000
80	A	410	ASN	0	-0.017	-0.010	45.144	0.000	0.000	0.000	0.000	0.000	0.000
81	A	411	HIS	0	-0.001	0.024	44.620	0.043	0.043	0.000	0.000	0.000	0.000
82	A	412	THR	0	0.018	0.001	42.249	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	413	GLU	-1	-0.927	-0.954	43.182	-6.589	-6.589	0.000	0.000	0.000	0.000
84	A	414	GLN	0	-0.013	-0.010	37.986	-0.113	-0.113	0.000	0.000	0.000	0.000
85	A	415	GLN	0	-0.009	0.000	43.761	0.026	0.026	0.000	0.000	0.000	0.000
86	A	416	TRP	0	-0.018	-0.016	43.886	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	417	ASP	-1	-0.857	-0.936	41.436	-7.481	-7.481	0.000	0.000	0.000	0.000
88	A	418	LYS	1	0.875	0.924	44.508	6.322	6.322	0.000	0.000	0.000	0.000
89	A	419	HIS	0	-0.009	0.023	40.800	0.077	0.077	0.000	0.000	0.000	0.000
90	A	420	GLN	0	-0.033	-0.022	44.407	0.025	0.025	0.000	0.000	0.000	0.000
91	A	421	TYR	0	0.043	0.024	38.239	-0.217	-0.217	0.000	0.000	0.000	0.000
92	A	422	PRO	0	-0.005	-0.009	40.690	0.203	0.203	0.000	0.000	0.000	0.000
93	A	423	PHE	0	0.002	0.009	38.979	0.179	0.179	0.000	0.000	0.000	0.000
94	A	424	LYS	1	0.963	0.978	44.468	6.616	6.616	0.000	0.000	0.000	0.000
95	A	425	GLU	-1	-0.861	-0.937	45.011	-6.899	-6.899	0.000	0.000	0.000	0.000
96	A	426	TRP	0	-0.015	-0.009	36.613	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	427	ASN	0	-0.053	-0.016	43.721	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	428	GLN	0	-0.026	-0.014	46.117	0.162	0.162	0.000	0.000	0.000	0.000
99	A	429	ASP	-1	-0.797	-0.896	45.943	-6.736	-6.736	0.000	0.000	0.000	0.000
100	A	430	GLN	0	-0.043	-0.005	42.502	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	431	ASN	0	0.030	0.012	44.297	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	432	LEU	0	0.072	0.035	38.322	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	433	ASN	0	0.033	0.003	41.461	-0.223	-0.223	0.000	0.000	0.000	0.000
104	A	434	SER	0	-0.040	-0.030	43.784	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	435	SER	0	0.048	0.018	39.757	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	436	MET	0	-0.006	0.017	35.976	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	437	LYS	1	0.913	0.956	39.681	6.558	6.558	0.000	0.000	0.000	0.000
108	A	438	TYR	0	0.019	-0.004	42.127	0.063	0.063	0.000	0.000	0.000	0.000
109	A	439	SER	0	0.022	0.016	36.434	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	440	VAL	0	-0.012	0.009	37.481	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	441	ASN	0	0.007	0.008	33.330	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	442	TRP	0	0.021	0.017	35.148	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	443	TYR	0	-0.021	-0.021	36.647	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	444	TYR	0	0.027	-0.013	32.921	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	445	GLU	-1	-0.861	-0.926	31.454	-9.784	-9.784	0.000	0.000	0.000	0.000
116	A	446	ASN	0	-0.020	-0.022	32.458	-0.350	-0.350	0.000	0.000	0.000	0.000
117	A	447	LEU	0	-0.017	0.012	33.266	0.014	0.014	0.000	0.000	0.000	0.000
118	A	448	ASN	0	0.039	0.020	26.815	-0.339	-0.339	0.000	0.000	0.000	0.000
119	A	449	LYS	1	0.886	0.954	29.680	9.458	9.458	0.000	0.000	0.000	0.000
120	A	450	HIS	0	-0.061	-0.034	31.611	0.152	0.152	0.000	0.000	0.000	0.000
121	A	451	LEU	0	0.004	0.019	28.922	0.113	0.113	0.000	0.000	0.000	0.000
122	A	452	ARG	1	0.908	0.950	25.169	11.406	11.406	0.000	0.000	0.000	0.000
123	A	453	GLN	0	0.068	0.022	20.278	-0.761	-0.761	0.000	0.000	0.000	0.000
124	A	454	ASP	-1	-0.836	-0.933	21.540	-14.256	-14.256	0.000	0.000	0.000	0.000
125	A	455	GLU	-1	-0.893	-0.936	23.038	-11.277	-11.277	0.000	0.000	0.000	0.000
126	A	456	VAL	0	-0.028	-0.012	23.437	0.008	0.008	0.000	0.000	0.000	0.000
127	A	457	LYS	1	0.853	0.923	17.901	15.765	15.765	0.000	0.000	0.000	0.000
128	A	458	SER	0	0.025	0.024	21.254	-0.259	-0.259	0.000	0.000	0.000	0.000
129	A	459	TYR	0	-0.011	-0.060	23.398	0.016	0.016	0.000	0.000	0.000	0.000
130	A	460	LEU	0	-0.083	-0.048	21.273	0.195	0.195	0.000	0.000	0.000	0.000
131	A	461	ASP	-1	-0.878	-0.919	19.871	-15.104	-15.104	0.000	0.000	0.000	0.000
132	A	462	LEU	0	-0.034	-0.015	21.094	0.274	0.274	0.000	0.000	0.000	0.000
133	A	463	ILE	0	-0.109	-0.065	24.469	0.443	0.443	0.000	0.000	0.000	0.000
134	A	464	GLU	-1	-0.914	-0.947	21.101	-13.306	-13.306	0.000	0.000	0.000	0.000
135	A	465	TYR	0	-0.027	-0.026	21.736	0.432	0.432	0.000	0.000	0.000	0.000
136	A	466	GLY	0	-0.013	-0.018	20.034	-0.367	-0.367	0.000	0.000	0.000	0.000
137	A	467	ASN	0	-0.062	-0.049	14.849	0.437	0.437	0.000	0.000	0.000	0.000
138	A	468	GLU	-1	-0.907	-0.948	15.354	-17.503	-17.503	0.000	0.000	0.000	0.000
139	A	469	GLU	-1	-0.870	-0.912	12.043	-22.780	-22.780	0.000	0.000	0.000	0.000
140	A	470	ILE	0	-0.065	-0.017	16.346	0.662	0.662	0.000	0.000	0.000	0.000
141	A	471	SER	0	-0.049	-0.048	14.711	0.848	0.848	0.000	0.000	0.000	0.000
142	A	472	GLY	0	-0.033	-0.013	17.383	0.034	0.034	0.000	0.000	0.000	0.000
143	A	473	ASN	0	-0.041	-0.025	18.978	0.270	0.270	0.000	0.000	0.000	0.000
144	A	474	GLU	-1	-0.880	-0.932	22.694	-10.887	-10.887	0.000	0.000	0.000	0.000
145	A	475	ASN	0	-0.031	-0.045	25.595	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	476	TYR	0	0.000	-0.009	21.158	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	477	TRP	0	0.017	0.009	22.236	-0.446	-0.446	0.000	0.000	0.000	0.000
148	A	478	ASN	0	-0.061	-0.034	24.813	0.446	0.446	0.000	0.000	0.000	0.000
149	A	479	GLU	-1	-0.782	-0.884	24.450	-12.440	-12.440	0.000	0.000	0.000	0.000
150	A	480	SER	0	-0.033	-0.004	21.459	-0.348	-0.348	0.000	0.000	0.000	0.000
151	A	481	SER	0	-0.050	-0.039	16.752	0.077	0.077	0.000	0.000	0.000	0.000
152	A	482	LEU	0	-0.004	0.042	17.732	-0.566	-0.566	0.000	0.000	0.000	0.000
153	A	483	LYS	1	0.817	0.865	17.118	18.028	18.028	0.000	0.000	0.000	0.000
154	A	484	ILE	0	0.023	0.015	20.040	-0.452	-0.452	0.000	0.000	0.000	0.000
155	A	485	SER	0	-0.016	-0.025	22.389	0.429	0.429	0.000	0.000	0.000	0.000
156	A	486	ALA	0	-0.002	-0.013	24.087	0.328	0.328	0.000	0.000	0.000	0.000
157	A	487	ILE	0	-0.014	-0.013	25.293	0.409	0.409	0.000	0.000	0.000	0.000
158	A	488	GLU	-1	-0.684	-0.788	21.092	-14.229	-14.229	0.000	0.000	0.000	0.000
159	A	489	GLN	0	0.035	0.013	25.837	0.410	0.410	0.000	0.000	0.000	0.000
160	A	490	VAL	0	-0.035	-0.014	28.579	0.325	0.325	0.000	0.000	0.000	0.000
161	A	491	ASN	0	0.040	0.030	26.094	0.717	0.717	0.000	0.000	0.000	0.000
162	A	492	LEU	0	0.026	0.022	25.293	0.283	0.283	0.000	0.000	0.000	0.000
163	A	493	LEU	0	-0.006	-0.001	29.430	0.321	0.321	0.000	0.000	0.000	0.000
164	A	494	LYS	1	0.926	0.976	31.231	9.996	9.996	0.000	0.000	0.000	0.000
165	A	495	ASN	0	0.023	0.010	28.287	0.499	0.499	0.000	0.000	0.000	0.000
166	A	496	MET	0	0.014	0.018	32.331	0.119	0.119	0.000	0.000	0.000	0.000
167	A	497	LYS	1	0.749	0.841	34.289	7.806	7.806	0.000	0.000	0.000	0.000
168	A	498	GLN	0	-0.070	-0.060	35.470	0.039	0.039	0.000	0.000	0.000	0.000
169	A	499	HIS	1	0.829	0.927	36.129	8.129	8.129	0.000	0.000	0.000	0.000
170	A	500	ASN	0	0.029	0.025	31.696	0.200	0.200	0.000	0.000	0.000	0.000
171	A	501	MET	0	-0.059	-0.016	28.879	-0.137	-0.137	0.000	0.000	0.000	0.000
172	A	502	HIS	0	-0.025	-0.017	30.579	0.127	0.127	0.000	0.000	0.000	0.000
173	A	503	PHE	0	0.017	0.026	29.540	0.166	0.166	0.000	0.000	0.000	0.000
174	A	504	ASP	-1	-0.832	-0.911	34.781	-7.717	-7.717	0.000	0.000	0.000	0.000
175	A	505	ASN	0	-0.007	-0.021	38.598	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	506	LYS	1	0.961	0.973	40.681	6.856	6.856	0.000	0.000	0.000	0.000
177	A	507	ALA	0	0.015	0.023	37.887	0.102	0.102	0.000	0.000	0.000	0.000
178	A	508	ILE	0	0.018	0.000	35.975	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	509	GLU	-1	-0.971	-0.975	38.824	-6.813	-6.813	0.000	0.000	0.000	0.000
180	A	510	LYS	1	0.848	0.918	41.439	7.144	7.144	0.000	0.000	0.000	0.000
181	A	511	VAL	0	0.029	0.018	35.875	0.067	0.067	0.000	0.000	0.000	0.000
182	A	512	GLU	-1	-0.720	-0.807	39.341	-7.422	-7.422	0.000	0.000	0.000	0.000
183	A	513	ASN	0	-0.019	-0.013	40.882	0.124	0.124	0.000	0.000	0.000	0.000
184	A	514	SER	0	-0.090	-0.044	40.048	0.056	0.056	0.000	0.000	0.000	0.000
185	A	515	MET	0	-0.031	-0.006	36.347	-0.089	-0.089	0.000	0.000	0.000	0.000
186	A	516	THR	0	-0.005	-0.014	41.106	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	517	LEU	0	-0.052	-0.009	41.229	0.153	0.153	0.000	0.000	0.000	0.000
188	A	518	LYS	1	0.880	0.919	45.394	6.640	6.640	0.000	0.000	0.000	0.000
189	A	519	GLN	0	0.033	0.034	47.586	-0.216	-0.216	0.000	0.000	0.000	0.000
190	A	520	LYS	1	0.854	0.943	50.149	6.255	6.255	0.000	0.000	0.000	0.000
191	A	521	ASP	-1	-0.866	-0.934	52.465	-5.655	-5.655	0.000	0.000	0.000	0.000
192	A	522	THR	0	-0.059	-0.044	52.740	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	523	TYR	0	-0.027	-0.055	47.600	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	524	LYS	1	0.856	0.956	44.151	7.043	7.043	0.000	0.000	0.000	0.000
195	A	525	TYR	0	-0.070	-0.061	41.685	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	526	VAL	0	0.027	0.007	39.620	0.113	0.113	0.000	0.000	0.000	0.000
197	A	527	GLY	0	0.035	0.016	37.902	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	528	LYS	1	0.826	0.917	34.959	8.837	8.837	0.000	0.000	0.000	0.000
199	A	529	THR	0	0.024	0.016	35.261	-0.240	-0.240	0.000	0.000	0.000	0.000
200	A	530	GLY	0	-0.017	-0.013	32.103	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	531	THR	0	0.011	0.000	32.642	0.078	0.078	0.000	0.000	0.000	0.000
202	A	532	GLY	0	0.009	0.030	29.022	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	533	ILE	0	-0.027	-0.020	29.997	0.128	0.128	0.000	0.000	0.000	0.000
204	A	534	VAL	0	0.030	0.011	26.082	-0.353	-0.353	0.000	0.000	0.000	0.000
205	A	535	ASN	0	-0.049	-0.033	28.901	0.365	0.365	0.000	0.000	0.000	0.000
206	A	536	HIS	0	-0.010	-0.011	30.600	0.318	0.318	0.000	0.000	0.000	0.000
207	A	537	LYS	1	0.866	0.954	32.623	9.630	9.630	0.000	0.000	0.000	0.000
208	A	538	GLU	-1	-0.845	-0.928	32.373	-8.849	-8.849	0.000	0.000	0.000	0.000
209	A	539	ALA	0	0.019	0.018	29.191	0.103	0.103	0.000	0.000	0.000	0.000
210	A	540	ASN	0	-0.062	-0.037	26.330	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	541	GLY	0	0.035	0.028	29.542	0.213	0.213	0.000	0.000	0.000	0.000
212	A	542	TRP	0	-0.049	-0.046	25.707	0.042	0.042	0.000	0.000	0.000	0.000
213	A	543	PHE	0	0.008	-0.015	32.382	0.240	0.240	0.000	0.000	0.000	0.000
214	A	544	VAL	0	0.007	0.012	30.779	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	545	GLY	0	0.044	0.002	34.239	0.144	0.144	0.000	0.000	0.000	0.000
216	A	546	TYR	0	-0.028	-0.049	36.553	-0.235	-0.235	0.000	0.000	0.000	0.000
217	A	547	VAL	0	-0.021	0.005	39.266	0.149	0.149	0.000	0.000	0.000	0.000
218	A	548	GLU	-1	-0.827	-0.898	42.567	-7.214	-7.214	0.000	0.000	0.000	0.000
219	A	549	THR	0	0.024	-0.015	44.522	0.107	0.107	0.000	0.000	0.000	0.000
220	A	550	LYS	1	0.882	0.924	47.619	5.810	5.810	0.000	0.000	0.000	0.000
221	A	551	ASP	-1	-0.856	-0.903	48.631	-6.438	-6.438	0.000	0.000	0.000	0.000
222	A	552	ASN	0	-0.018	-0.012	43.009	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	553	THR	0	0.014	0.009	39.844	0.129	0.129	0.000	0.000	0.000	0.000
224	A	554	TYR	0	-0.021	-0.010	39.868	-0.141	-0.141	0.000	0.000	0.000	0.000
225	A	555	TYR	0	-0.010	-0.026	35.041	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	556	PHE	0	-0.028	-0.020	35.342	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	557	ALA	0	0.003	0.002	31.025	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	558	THR	0	-0.044	-0.031	32.796	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	559	HIS	1	0.853	0.922	27.006	11.174	11.174	0.000	0.000	0.000	0.000
230	A	560	LEU	0	-0.043	-0.022	31.080	0.184	0.184	0.000	0.000	0.000	0.000
231	A	561	LYS	1	0.875	0.942	25.025	11.893	11.893	0.000	0.000	0.000	0.000
232	A	562	GLY	0	-0.001	-0.012	29.763	0.299	0.299	0.000	0.000	0.000	0.000
233	A	563	GLU	-1	-0.886	-0.925	30.754	-9.637	-9.637	0.000	0.000	0.000	0.000
234	A	564	ASP	-1	-0.786	-0.903	32.485	-8.788	-8.788	0.000	0.000	0.000	0.000
235	A	565	ASN	0	-0.067	-0.037	35.132	0.220	0.220	0.000	0.000	0.000	0.000
236	A	566	ALA	0	-0.026	0.001	32.444	0.156	0.156	0.000	0.000	0.000	0.000
237	A	567	ASN	0	-0.023	-0.023	33.208	-0.216	-0.216	0.000	0.000	0.000	0.000
238	A	568	GLY	0	0.055	0.002	35.418	0.022	0.022	0.000	0.000	0.000	0.000
239	A	569	GLU	-1	-0.918	-0.950	36.130	-7.252	-7.252	0.000	0.000	0.000	0.000
240	A	570	LYS	1	0.899	0.954	37.658	7.769	7.769	0.000	0.000	0.000	0.000
241	A	571	ALA	0	0.056	0.019	35.012	0.070	0.070	0.000	0.000	0.000	0.000
242	A	572	GLN	0	-0.009	0.008	37.022	-0.066	-0.066	0.000	0.000	0.000	0.000
243	A	573	GLN	0	-0.027	-0.022	39.887	0.105	0.105	0.000	0.000	0.000	0.000
244	A	574	ILE	0	-0.040	-0.014	37.990	0.173	0.173	0.000	0.000	0.000	0.000
245	A	575	SER	0	0.027	0.002	38.070	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	576	GLU	-1	-0.842	-0.887	40.103	-7.021	-7.021	0.000	0.000	0.000	0.000
247	A	577	ARG	1	0.898	0.958	43.524	7.076	7.076	0.000	0.000	0.000	0.000
248	A	578	ILE	0	-0.006	0.000	38.549	0.113	0.113	0.000	0.000	0.000	0.000
249	A	579	LEU	0	0.012	-0.003	40.574	0.068	0.068	0.000	0.000	0.000	0.000
250	A	580	LYS	1	0.931	0.971	43.864	6.601	6.601	0.000	0.000	0.000	0.000
251	A	581	GLU	-1	-0.911	-0.948	45.164	-6.598	-6.598	0.000	0.000	0.000	0.000
252	A	582	MET	0	-0.112	-0.054	40.139	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	583	GLU	-1	-0.956	-0.969	46.128	-6.099	-6.099	0.000	0.000	0.000	0.000
254	A	584	LEU	0	-0.044	-0.025	43.068	0.029	0.029	0.000	0.000	0.000	0.000
255	A	585	ILE	-1	-0.868	-0.896	44.831	-6.370	-6.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:331:GLY)