FMO DATABASE

FMODB ID: 6R33Z

Calculation Name: 2O3O-B-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O3O

Chain ID: B

ChEMBL ID:

UniProt ID: Q45612

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3047218.632323
FMO2-HF: Nuclear repulsion	2948137.090081
FMO2-HF: Total energy	-99081.542242
FMO2-MP2: Total energy	-99371.093391

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(B:34:LYS)

Summations of interaction energy for fragment #1(B:34:LYS)

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.
-712.708	-717.765	64.581	-23.969	-35.555	-0.339

Interaction energy analysis for fragmet #1(B:34:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.535 / q_NPA : 1.764

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	B	36	TYR	-1	-0.781	-0.907	1.922	-188.207	-188.375	32.522	-12.029	-20.326	-0.175
4	B	37	GLU	-1	-0.845	-0.922	1.834	-240.432	-245.498	31.927	-12.329	-14.532	-0.163
5	B	38	VAL	0	-0.048	-0.006	3.091	15.455	15.365	0.132	0.432	-0.474	-0.001
7	B	40	LYS	0	0.063	0.037	3.675	2.581	2.848	0.000	-0.043	-0.223	0.000
6	B	39	ILE	0	0.021	0.015	6.193	5.948	5.948	0.000	0.000	0.000	0.000
8	B	41	ASN	0	-0.051	-0.030	6.800	12.185	12.185	0.000	0.000	0.000	0.000
9	B	42	ASP	-1	-0.854	-0.917	8.692	-48.161	-48.161	0.000	0.000	0.000	0.000
10	B	43	VAL	0	0.027	0.017	10.172	4.910	4.910	0.000	0.000	0.000	0.000
11	B	44	GLU	-1	-0.798	-0.894	10.116	-46.799	-46.799	0.000	0.000	0.000	0.000
12	B	45	HIS	0	-0.122	-0.077	11.946	6.155	6.155	0.000	0.000	0.000	0.000
13	B	46	ASP	-1	-0.906	-0.945	14.595	-35.494	-35.494	0.000	0.000	0.000	0.000
14	B	47	MET	0	-0.025	-0.011	14.929	2.069	2.069	0.000	0.000	0.000	0.000
15	B	48	LYS	1	0.885	0.945	16.564	36.012	36.012	0.000	0.000	0.000	0.000
16	B	49	ALA	0	-0.047	-0.010	18.580	2.038	2.038	0.000	0.000	0.000	0.000
17	B	50	ASP	-1	-0.814	-0.894	20.251	-27.032	-27.032	0.000	0.000	0.000	0.000
18	B	51	HIS	1	0.809	0.894	21.651	26.741	26.741	0.000	0.000	0.000	0.000
19	B	52	ILE	0	0.049	0.043	19.045	0.972	0.972	0.000	0.000	0.000	0.000
20	B	53	THR	0	-0.059	-0.024	19.562	-1.303	-1.303	0.000	0.000	0.000	0.000
21	B	54	TYR	0	-0.038	-0.052	13.732	1.303	1.303	0.000	0.000	0.000	0.000
22	B	55	GLU	-1	-0.940	-0.970	19.112	-25.633	-25.633	0.000	0.000	0.000	0.000
23	B	56	GLY	0	-0.064	-0.042	19.493	0.117	0.117	0.000	0.000	0.000	0.000
24	B	57	LEU	0	-0.035	-0.002	15.313	0.304	0.304	0.000	0.000	0.000	0.000
25	B	58	ASN	0	-0.005	-0.002	14.499	-2.805	-2.805	0.000	0.000	0.000	0.000
26	B	59	LYS	1	0.860	0.904	9.586	49.938	49.938	0.000	0.000	0.000	0.000
27	B	60	GLU	-1	-0.914	-0.942	9.508	-55.434	-55.434	0.000	0.000	0.000	0.000
28	B	61	ALA	0	0.023	0.011	9.927	2.710	2.710	0.000	0.000	0.000	0.000
29	B	62	THR	0	-0.056	-0.035	11.813	3.315	3.315	0.000	0.000	0.000	0.000
30	B	63	GLU	-1	-0.840	-0.908	15.322	-33.182	-33.182	0.000	0.000	0.000	0.000
31	B	64	GLY	0	0.008	0.004	17.746	1.190	1.190	0.000	0.000	0.000	0.000
32	B	65	TYR	0	-0.024	-0.025	20.430	0.003	0.003	0.000	0.000	0.000	0.000
33	B	66	ARG	1	0.890	0.957	20.945	27.109	27.109	0.000	0.000	0.000	0.000
34	B	67	ILE	0	-0.019	-0.014	25.015	0.532	0.532	0.000	0.000	0.000	0.000
35	B	68	THR	0	-0.005	-0.004	28.552	0.328	0.328	0.000	0.000	0.000	0.000
36	B	69	ALA	0	-0.006	0.005	32.055	0.134	0.134	0.000	0.000	0.000	0.000
37	B	70	ASN	0	0.009	0.005	35.254	-0.392	-0.392	0.000	0.000	0.000	0.000
38	B	71	GLN	0	-0.062	-0.045	38.873	-0.240	-0.240	0.000	0.000	0.000	0.000
39	B	72	LYS	1	0.856	0.951	40.894	13.672	13.672	0.000	0.000	0.000	0.000
40	B	73	SER	0	0.001	-0.009	43.634	0.126	0.126	0.000	0.000	0.000	0.000
41	B	74	PHE	0	-0.056	-0.022	45.591	0.121	0.121	0.000	0.000	0.000	0.000
42	B	75	SER	0	0.001	-0.032	49.626	0.279	0.279	0.000	0.000	0.000	0.000
43	B	76	LYS	1	0.886	0.906	52.897	10.358	10.358	0.000	0.000	0.000	0.000
44	B	77	GLU	-1	-0.917	-0.954	55.401	-10.944	-10.944	0.000	0.000	0.000	0.000
45	B	78	GLU	-1	-0.800	-0.871	49.095	-12.640	-12.640	0.000	0.000	0.000	0.000
46	B	79	ILE	0	-0.019	-0.008	53.027	-0.046	-0.046	0.000	0.000	0.000	0.000
47	B	80	GLU	-1	-0.899	-0.949	54.844	-10.246	-10.246	0.000	0.000	0.000	0.000
48	B	81	ALA	0	-0.012	0.005	55.339	0.160	0.160	0.000	0.000	0.000	0.000
49	B	82	LEU	0	-0.048	-0.007	51.501	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	83	LYS	1	0.960	0.973	55.685	10.488	10.488	0.000	0.000	0.000	0.000
51	B	84	ASP	-1	-0.924	-0.972	57.105	-10.506	-10.506	0.000	0.000	0.000	0.000
52	B	85	GLN	0	0.006	0.021	53.051	-0.232	-0.232	0.000	0.000	0.000	0.000
53	B	86	LYS	1	0.932	0.957	57.419	10.264	10.264	0.000	0.000	0.000	0.000
54	B	87	PRO	0	0.052	0.024	55.564	-0.132	-0.132	0.000	0.000	0.000	0.000
55	B	88	LEU	0	-0.082	-0.048	54.773	0.220	0.220	0.000	0.000	0.000	0.000
56	B	89	MET	0	-0.012	0.013	52.137	-0.134	-0.134	0.000	0.000	0.000	0.000
57	B	90	ASP	-1	-0.897	-0.937	55.034	-10.883	-10.883	0.000	0.000	0.000	0.000
58	B	91	MET	0	-0.045	-0.027	55.031	-0.192	-0.192	0.000	0.000	0.000	0.000
59	B	92	PRO	0	-0.019	-0.005	53.300	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	93	SER	0	-0.050	-0.038	55.203	0.156	0.156	0.000	0.000	0.000	0.000
61	B	94	ASP	-1	-0.902	-0.948	56.014	-10.621	-10.621	0.000	0.000	0.000	0.000
62	B	95	ASP	-1	-0.950	-0.964	56.045	-10.941	-10.941	0.000	0.000	0.000	0.000
63	B	96	HIS	0	-0.044	-0.011	51.894	-0.318	-0.318	0.000	0.000	0.000	0.000
64	B	97	LYS	1	0.962	0.965	47.148	13.057	13.057	0.000	0.000	0.000	0.000
65	B	98	VAL	0	0.003	0.016	49.728	-0.146	-0.146	0.000	0.000	0.000	0.000
66	B	99	THR	0	0.030	0.008	44.306	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	100	SER	0	-0.038	-0.021	44.952	-0.320	-0.320	0.000	0.000	0.000	0.000
68	B	101	LEU	0	-0.003	0.014	46.799	0.360	0.360	0.000	0.000	0.000	0.000
69	B	102	LYS	1	0.856	0.893	48.634	12.295	12.295	0.000	0.000	0.000	0.000
70	B	103	MET	0	0.011	0.027	51.294	0.284	0.284	0.000	0.000	0.000	0.000
71	B	104	LYS	1	0.875	0.935	53.043	10.358	10.358	0.000	0.000	0.000	0.000
72	B	105	PHE	0	0.055	0.024	51.568	0.137	0.137	0.000	0.000	0.000	0.000
73	B	106	ALA	0	-0.024	-0.014	57.132	0.141	0.141	0.000	0.000	0.000	0.000
74	B	107	ASN	0	-0.042	-0.033	60.342	0.138	0.138	0.000	0.000	0.000	0.000
75	B	108	PRO	0	0.012	0.006	57.120	-0.145	-0.145	0.000	0.000	0.000	0.000
76	B	109	ILE	0	-0.005	-0.002	53.412	0.149	0.149	0.000	0.000	0.000	0.000
77	B	110	ALA	0	-0.013	-0.002	54.141	-0.166	-0.166	0.000	0.000	0.000	0.000
78	B	111	LEU	0	0.017	0.019	48.485	-0.116	-0.116	0.000	0.000	0.000	0.000
79	B	112	SER	0	-0.015	-0.008	50.443	0.223	0.223	0.000	0.000	0.000	0.000
80	B	113	LYS	1	0.874	0.916	50.727	11.144	11.144	0.000	0.000	0.000	0.000
81	B	114	LYS	1	0.910	0.934	48.777	11.863	11.863	0.000	0.000	0.000	0.000
82	B	115	ASP	-1	-0.832	-0.902	46.785	-13.368	-13.368	0.000	0.000	0.000	0.000
83	B	116	ILE	0	-0.038	-0.011	45.348	0.033	0.033	0.000	0.000	0.000	0.000
84	B	117	GLU	-1	-0.904	-0.962	40.177	-15.188	-15.188	0.000	0.000	0.000	0.000
85	B	118	ASP	-1	-0.856	-0.917	42.826	-14.489	-14.489	0.000	0.000	0.000	0.000
86	B	119	ASP	-1	-0.805	-0.906	44.862	-12.285	-12.285	0.000	0.000	0.000	0.000
87	B	120	ALA	0	-0.037	-0.019	44.786	0.129	0.129	0.000	0.000	0.000	0.000
88	B	121	GLN	0	0.009	-0.002	39.970	-0.301	-0.301	0.000	0.000	0.000	0.000
89	B	122	ALA	0	0.010	0.024	44.100	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	123	LEU	0	-0.024	0.003	47.305	0.206	0.206	0.000	0.000	0.000	0.000
91	B	124	VAL	0	0.012	0.000	42.982	0.179	0.179	0.000	0.000	0.000	0.000
92	B	125	SER	0	-0.028	-0.031	44.183	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	126	SER	0	-0.083	-0.052	45.960	0.206	0.206	0.000	0.000	0.000	0.000
94	B	127	LYS	1	0.879	0.939	49.600	11.792	11.792	0.000	0.000	0.000	0.000
95	B	128	ILE	0	-0.015	0.017	46.201	0.183	0.183	0.000	0.000	0.000	0.000
96	B	129	GLN	0	0.060	0.022	47.307	-0.202	-0.202	0.000	0.000	0.000	0.000
97	B	130	ASP	-1	-0.843	-0.931	42.352	-14.326	-14.326	0.000	0.000	0.000	0.000
98	B	131	GLY	0	0.038	0.023	42.250	-0.394	-0.394	0.000	0.000	0.000	0.000
99	B	132	GLU	-1	-0.827	-0.914	40.759	-14.878	-14.878	0.000	0.000	0.000	0.000
100	B	133	LYS	1	0.819	0.904	38.063	14.612	14.612	0.000	0.000	0.000	0.000
101	B	134	TYR	0	-0.059	-0.024	37.022	-0.530	-0.530	0.000	0.000	0.000	0.000
102	B	135	LYS	1	0.921	0.981	31.395	19.119	19.119	0.000	0.000	0.000	0.000
103	B	136	LEU	0	0.033	0.016	36.852	-0.038	-0.038	0.000	0.000	0.000	0.000
104	B	137	TRP	0	-0.036	-0.007	30.030	-0.649	-0.649	0.000	0.000	0.000	0.000
105	B	138	LYS	1	0.920	0.946	35.996	15.685	15.685	0.000	0.000	0.000	0.000
106	B	139	VAL	0	0.064	0.046	38.650	0.390	0.390	0.000	0.000	0.000	0.000
107	B	140	ASP	-1	-0.815	-0.886	41.586	-14.807	-14.807	0.000	0.000	0.000	0.000
108	B	141	LYS	1	0.976	0.961	43.239	13.851	13.851	0.000	0.000	0.000	0.000
109	B	142	SER	0	-0.093	-0.047	44.305	0.289	0.289	0.000	0.000	0.000	0.000
110	B	143	LYS	1	0.953	0.971	42.042	14.621	14.621	0.000	0.000	0.000	0.000
111	B	144	LYS	1	0.861	0.958	46.889	12.098	12.098	0.000	0.000	0.000	0.000
112	B	145	GLU	-1	-0.859	-0.945	44.083	-13.586	-13.586	0.000	0.000	0.000	0.000
113	B	146	ILE	0	-0.021	-0.002	42.730	-0.197	-0.197	0.000	0.000	0.000	0.000
114	B	147	ILE	0	-0.010	0.006	38.530	0.139	0.139	0.000	0.000	0.000	0.000
115	B	148	PHE	0	0.056	0.016	38.521	-0.266	-0.266	0.000	0.000	0.000	0.000
116	B	149	PHE	0	0.001	-0.002	32.700	0.137	0.137	0.000	0.000	0.000	0.000
117	B	150	GLN	0	0.030	0.017	36.073	0.184	0.184	0.000	0.000	0.000	0.000
118	B	151	THR	0	-0.086	-0.059	32.662	-0.609	-0.609	0.000	0.000	0.000	0.000
119	B	152	TYR	0	0.001	-0.011	28.086	0.830	0.830	0.000	0.000	0.000	0.000
120	B	153	GLU	-1	-0.886	-0.948	27.172	-22.278	-22.278	0.000	0.000	0.000	0.000
121	B	154	GLY	0	0.003	0.010	29.118	-0.474	-0.474	0.000	0.000	0.000	0.000
122	B	155	HIS	1	0.827	0.912	24.748	23.012	23.012	0.000	0.000	0.000	0.000
123	B	156	TYR	0	-0.016	-0.029	28.901	0.401	0.401	0.000	0.000	0.000	0.000
124	B	157	ILE	0	0.019	0.020	28.866	-0.770	-0.770	0.000	0.000	0.000	0.000
125	B	158	TYR	0	-0.011	-0.002	25.582	1.058	1.058	0.000	0.000	0.000	0.000
126	B	159	GLN	0	0.008	-0.003	30.376	0.289	0.289	0.000	0.000	0.000	0.000
127	B	160	LYS	1	0.956	0.986	32.152	18.440	18.440	0.000	0.000	0.000	0.000
128	B	161	THR	0	0.010	0.005	35.144	0.169	0.169	0.000	0.000	0.000	0.000
129	B	162	ASP	-1	-0.922	-0.955	36.835	-16.340	-16.340	0.000	0.000	0.000	0.000
130	B	163	ASN	0	-0.001	-0.025	39.657	0.228	0.228	0.000	0.000	0.000	0.000
131	B	164	PRO	0	0.049	0.009	40.915	-0.279	-0.279	0.000	0.000	0.000	0.000
132	B	165	SER	0	-0.003	0.002	40.666	-0.075	-0.075	0.000	0.000	0.000	0.000
133	B	166	ASN	0	-0.037	-0.017	35.405	-0.622	-0.622	0.000	0.000	0.000	0.000
134	B	167	MET	0	-0.015	0.018	36.885	-0.340	-0.340	0.000	0.000	0.000	0.000
135	B	168	ILE	0	0.054	0.039	33.344	0.343	0.343	0.000	0.000	0.000	0.000
136	B	169	GLY	0	0.027	0.023	37.486	0.123	0.123	0.000	0.000	0.000	0.000
137	B	170	GLN	0	-0.077	-0.035	37.349	-0.184	-0.184	0.000	0.000	0.000	0.000
138	B	171	VAL	0	0.048	0.026	39.822	0.376	0.376	0.000	0.000	0.000	0.000
139	B	172	VAL	0	-0.009	-0.006	42.106	-0.255	-0.255	0.000	0.000	0.000	0.000
140	B	173	LEU	0	0.014	0.015	44.393	0.398	0.398	0.000	0.000	0.000	0.000
141	B	174	HIS	1	0.817	0.898	46.902	12.905	12.905	0.000	0.000	0.000	0.000
142	B	175	LEU	0	0.027	0.006	48.374	0.248	0.248	0.000	0.000	0.000	0.000
143	B	176	ASN	0	-0.026	-0.038	51.675	-0.083	-0.083	0.000	0.000	0.000	0.000
144	B	177	GLY	0	0.010	0.017	54.897	0.034	0.034	0.000	0.000	0.000	0.000
145	B	178	LYS	1	0.887	0.938	55.711	10.351	10.351	0.000	0.000	0.000	0.000
146	B	179	ASN	0	-0.009	-0.002	50.796	0.077	0.077	0.000	0.000	0.000	0.000
147	B	180	GLU	-1	-0.867	-0.929	53.086	-10.761	-10.761	0.000	0.000	0.000	0.000
148	B	181	VAL	0	0.023	0.005	49.986	-0.045	-0.045	0.000	0.000	0.000	0.000
149	B	182	VAL	0	-0.031	-0.011	52.736	0.213	0.213	0.000	0.000	0.000	0.000
150	B	183	SER	0	-0.012	-0.021	52.819	0.112	0.112	0.000	0.000	0.000	0.000
151	B	184	TYR	0	-0.029	-0.018	47.620	-0.231	-0.231	0.000	0.000	0.000	0.000
152	B	185	ASP	-1	-0.776	-0.846	46.000	-12.668	-12.668	0.000	0.000	0.000	0.000
153	B	186	GLN	0	0.004	-0.031	43.790	0.088	0.088	0.000	0.000	0.000	0.000
154	B	187	THR	0	-0.020	-0.008	40.873	0.208	0.208	0.000	0.000	0.000	0.000
155	B	188	THR	0	0.010	0.017	40.726	-0.107	-0.107	0.000	0.000	0.000	0.000
156	B	189	LEU	0	-0.019	0.000	34.769	0.071	0.071	0.000	0.000	0.000	0.000
157	B	190	GLU	-1	-0.836	-0.934	38.655	-14.276	-14.276	0.000	0.000	0.000	0.000
158	B	191	THR	0	-0.006	-0.011	38.049	-0.259	-0.259	0.000	0.000	0.000	0.000
159	B	192	PHE	0	0.023	0.009	32.322	-0.174	-0.174	0.000	0.000	0.000	0.000
160	B	193	LYS	1	0.829	0.921	32.868	17.320	17.320	0.000	0.000	0.000	0.000
161	B	194	GLN	0	0.048	0.028	27.199	-0.419	-0.419	0.000	0.000	0.000	0.000
162	B	195	ILE	0	-0.057	-0.028	27.224	0.410	0.410	0.000	0.000	0.000	0.000
163	B	196	GLN	0	0.030	0.013	22.565	0.053	0.053	0.000	0.000	0.000	0.000
164	B	197	LYS	1	0.835	0.920	18.932	29.465	29.465	0.000	0.000	0.000	0.000
165	B	198	GLU	-1	-0.819	-0.912	17.846	-28.776	-28.776	0.000	0.000	0.000	0.000
166	B	199	SER	0	0.037	0.032	11.906	1.027	1.027	0.000	0.000	0.000	0.000
167	B	200	LEU	0	-0.062	-0.037	14.648	1.615	1.615	0.000	0.000	0.000	0.000
168	B	201	ILE	0	0.051	0.031	11.535	-1.753	-1.753	0.000	0.000	0.000	0.000
169	B	202	THR	0	-0.039	-0.043	9.885	4.464	4.464	0.000	0.000	0.000	0.000
170	B	203	GLU	-1	-0.903	-0.983	12.384	-31.241	-31.241	0.000	0.000	0.000	0.000
171	B	204	MET	0	-0.005	0.014	10.234	3.333	3.333	0.000	0.000	0.000	0.000
172	B	205	ASP	-1	-0.728	-0.829	8.140	-58.205	-58.205	0.000	0.000	0.000	0.000
173	B	206	ALA	0	-0.044	-0.025	10.941	1.824	1.824	0.000	0.000	0.000	0.000
174	B	207	VAL	0	-0.023	-0.024	14.397	2.371	2.371	0.000	0.000	0.000	0.000
175	B	208	GLU	-1	-0.865	-0.945	8.804	-56.359	-56.359	0.000	0.000	0.000	0.000
176	B	209	LEU	0	-0.034	-0.007	12.986	1.160	1.160	0.000	0.000	0.000	0.000
177	B	210	LEU	0	-0.023	-0.022	14.316	1.913	1.913	0.000	0.000	0.000	0.000
178	B	211	TYR	0	-0.027	-0.029	15.239	0.946	0.946	0.000	0.000	0.000	0.000
179	B	212	TYR	0	0.028	0.020	13.494	0.865	0.865	0.000	0.000	0.000	0.000
180	B	213	GLN	0	-0.087	-0.049	15.771	0.893	0.893	0.000	0.000	0.000	0.000
181	B	214	ASN	0	-0.047	-0.018	18.871	1.578	1.578	0.000	0.000	0.000	0.000
182	B	215	GLN	0	-0.091	-0.058	20.593	2.257	2.257	0.000	0.000	0.000	0.000
183	B	216	LEU	0	-0.014	0.005	18.916	0.885	0.885	0.000	0.000	0.000	0.000
184	B	217	LYS	0	0.001	0.011	22.684	0.050	0.050	0.000	0.000	0.000	0.000
185	B	218	GLU	-1	-0.883	-0.927	23.941	-24.201	-24.201	0.000	0.000	0.000	0.000
186	B	219	TYR	0	-0.126	-0.075	24.607	0.929	0.929	0.000	0.000	0.000	0.000
187	B	220	SER	0	-0.040	-0.015	23.471	0.388	0.388	0.000	0.000	0.000	0.000
188	B	221	THR	0	-0.008	-0.010	23.309	-0.972	-0.972	0.000	0.000	0.000	0.000
189	B	222	VAL	0	0.018	-0.006	18.888	1.004	1.004	0.000	0.000	0.000	0.000
190	B	223	LYS	1	0.814	0.907	22.149	21.034	21.034	0.000	0.000	0.000	0.000
191	B	224	SER	0	-0.073	-0.040	22.722	0.744	0.744	0.000	0.000	0.000	0.000
192	B	225	CYS	0	0.053	0.068	17.428	0.420	0.420	0.000	0.000	0.000	0.000
193	B	226	LYS	1	0.905	0.946	20.959	22.924	22.924	0.000	0.000	0.000	0.000
194	B	227	PHE	0	0.085	0.049	19.885	0.459	0.459	0.000	0.000	0.000	0.000
195	B	228	GLY	0	-0.051	-0.040	22.736	1.334	1.334	0.000	0.000	0.000	0.000
196	B	229	TYR	0	0.019	0.027	24.233	-0.920	-0.920	0.000	0.000	0.000	0.000
197	B	230	VAL	0	0.014	0.013	25.679	0.677	0.677	0.000	0.000	0.000	0.000
198	B	231	ALA	0	0.009	-0.001	28.056	-0.220	-0.220	0.000	0.000	0.000	0.000
199	B	232	GLN	0	-0.023	-0.007	25.095	-0.964	-0.964	0.000	0.000	0.000	0.000
200	B	233	TYR	0	-0.004	-0.011	28.730	0.048	0.048	0.000	0.000	0.000	0.000
201	B	234	PRO	0	-0.012	0.005	32.598	-0.098	-0.098	0.000	0.000	0.000	0.000
202	B	235	LEU	0	0.034	0.000	33.493	-0.015	-0.015	0.000	0.000	0.000	0.000
203	B	236	THR	0	0.010	-0.002	37.045	0.127	0.127	0.000	0.000	0.000	0.000
204	B	237	SER	0	-0.028	-0.010	40.190	0.093	0.093	0.000	0.000	0.000	0.000
205	B	238	THR	0	-0.027	-0.005	34.540	0.033	0.033	0.000	0.000	0.000	0.000
206	B	239	GLN	0	0.043	0.016	33.878	-0.485	-0.485	0.000	0.000	0.000	0.000
207	B	240	VAL	0	0.019	0.005	28.348	-0.100	-0.100	0.000	0.000	0.000	0.000
208	B	241	LEU	0	-0.045	-0.020	28.664	-0.080	-0.080	0.000	0.000	0.000	0.000
209	B	242	ALA	0	0.047	0.022	23.341	-0.316	-0.316	0.000	0.000	0.000	0.000
210	B	243	PRO	0	0.011	0.012	20.627	0.760	0.760	0.000	0.000	0.000	0.000
211	B	244	VAL	0	-0.038	-0.023	20.968	-0.672	-0.672	0.000	0.000	0.000	0.000
212	B	245	TRP	0	0.055	0.010	15.580	2.176	2.176	0.000	0.000	0.000	0.000
213	B	246	ARG	1	0.911	0.958	20.243	21.643	21.643	0.000	0.000	0.000	0.000
214	B	247	ILE	0	0.029	0.018	17.841	0.466	0.466	0.000	0.000	0.000	0.000
215	B	248	THR	0	-0.079	-0.036	22.383	1.301	1.301	0.000	0.000	0.000	0.000
216	B	249	VAL	0	0.053	0.032	22.186	-0.764	-0.764	0.000	0.000	0.000	0.000
217	B	250	GLU	-1	-0.826	-0.905	25.125	-19.284	-19.284	0.000	0.000	0.000	0.000
218	B	251	TYR	-1	-0.744	-0.887	27.294	-21.202	-21.202	0.000	0.000	0.000	0.000
219	B	252	GLU	-1	-0.804	-0.921	29.526	-17.072	-17.072	0.000	0.000	0.000	0.000
220	B	253	LYS	0	-0.032	-0.004	31.089	0.577	0.577	0.000	0.000	0.000	0.000
221	B	254	LYS	1	0.855	0.910	35.373	15.952	15.952	0.000	0.000	0.000	0.000
222	B	255	VAL	0	0.007	0.009	39.135	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	256	ASN	0	-0.004	0.001	42.260	0.012	0.012	0.000	0.000	0.000	0.000
224	B	257	GLY	0	-0.004	-0.002	43.950	0.319	0.319	0.000	0.000	0.000	0.000
225	B	258	GLU	-1	-0.851	-0.928	38.553	-16.419	-16.419	0.000	0.000	0.000	0.000
226	B	259	LYS	1	0.872	0.947	35.021	17.534	17.534	0.000	0.000	0.000	0.000
227	B	260	LYS	1	0.802	0.896	37.200	16.701	16.701	0.000	0.000	0.000	0.000
228	B	261	THR	0	-0.001	0.027	32.315	0.057	0.057	0.000	0.000	0.000	0.000
229	B	262	VAL	0	-0.059	-0.032	32.781	0.654	0.654	0.000	0.000	0.000	0.000
230	B	263	GLN	0	-0.022	-0.014	29.395	-0.343	-0.343	0.000	0.000	0.000	0.000
231	B	264	GLU	-1	-0.862	-0.923	26.495	-21.868	-21.868	0.000	0.000	0.000	0.000
232	B	265	TYR	0	-0.118	-0.088	26.505	-0.176	-0.176	0.000	0.000	0.000	0.000
233	B	266	PHE	0	0.081	0.051	22.466	0.106	0.106	0.000	0.000	0.000	0.000
234	B	267	THR	0	-0.119	-0.086	22.846	0.670	0.670	0.000	0.000	0.000	0.000
235	B	268	VAL	0	0.041	0.046	16.517	0.410	0.410	0.000	0.000	0.000	0.000
236	B	269	ASN	0	-0.001	-0.014	19.198	0.895	0.895	0.000	0.000	0.000	0.000
237	B	270	ALA	0	0.028	0.008	16.981	-1.394	-1.394	0.000	0.000	0.000	0.000
238	B	271	LEU	0	-0.060	-0.023	16.090	-1.387	-1.387	0.000	0.000	0.000	0.000
239	B	272	GLU	-1	-0.877	-0.928	9.695	-52.429	-52.429	0.000	0.000	0.000	0.000
240	B	273	SER	0	-0.064	-0.051	14.421	2.246	2.246	0.000	0.000	0.000	0.000
241	B	274	THR	0	-0.033	-0.009	10.818	0.779	0.779	0.000	0.000	0.000	0.000
242	B	275	ILE	0	-0.017	-0.004	9.228	1.461	1.461	0.000	0.000	0.000	0.000
243	B	276	LEU	0	-0.063	-0.034	13.325	0.460	0.460	0.000	0.000	0.000	0.000
244	B	277	ASP	-2	-1.890	-1.932	15.937	-63.998	-63.998	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:LYS)