FMO DATABASE

FMODB ID: YZ942

Calculation Name: 1BP5-A-Xray372

Preferred Name: Serotransferrin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BP5

Chain ID: A

ChEMBL ID: CHEMBL4865

UniProt ID: P02787

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	OptAll
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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4845760.717872
FMO2-HF: Nuclear repulsion	4715552.605945
FMO2-HF: Total energy	-130208.111927
FMO2-MP2: Total energy	-130577.814022

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(A:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-154.086	-154.603	37.795	-17.652	-19.625	-0.206

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.911

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	6	VAL	0	-0.025	-0.006	3.883	3.215	4.606	-0.017	-0.649	-0.726	0.001
4	A	7	ARG	1	0.773	0.840	6.857	19.827	19.827	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.077	0.035	10.153	0.115	0.115	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.055	-0.017	12.583	0.627	0.627	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.029	0.023	16.262	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.008	-0.020	19.469	0.316	0.316	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.003	0.005	22.896	0.533	0.533	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.782	-0.906	22.821	-11.356	-11.356	0.000	0.000	0.000	0.000
11	A	14	HIS	0	0.047	0.041	23.352	-0.626	-0.626	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.800	-0.886	20.549	-13.733	-13.733	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.010	0.000	18.742	-0.812	-0.812	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.031	-0.023	18.722	-0.624	-0.624	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.824	0.923	18.982	14.021	14.021	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.046	-0.027	10.499	-1.410	-1.410	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.003	-0.007	14.617	-1.360	-1.360	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.035	0.026	15.460	-0.627	-0.627	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.035	0.010	11.788	-0.655	-0.655	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.769	0.839	10.543	16.632	16.632	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.825	-0.875	11.133	-19.548	-19.548	0.000	0.000	0.000	0.000
22	A	25	HIS	0	-0.016	-0.004	13.529	0.022	0.022	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.010	0.018	8.786	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.896	0.940	5.313	34.068	34.068	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.081	-0.041	10.156	0.417	0.417	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.012	-0.007	11.936	0.999	0.999	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.033	-0.007	6.187	-1.469	-1.469	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.016	0.032	6.938	1.657	1.657	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.017	-0.037	5.326	-4.914	-4.914	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.895	-0.933	2.992	-50.498	-49.411	0.085	-0.350	-0.821	-0.002
31	A	34	GLY	0	0.020	0.008	2.180	-32.584	-30.312	5.937	-3.667	-4.541	-0.049
32	A	35	PRO	0	-0.073	-0.020	2.514	-4.797	-1.797	1.903	-1.764	-3.139	-0.025
33	A	36	SER	0	-0.011	-0.022	3.430	10.224	10.967	0.007	-0.195	-0.555	0.000
34	A	37	VAL	0	0.028	0.010	5.419	0.052	0.052	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.007	-0.003	8.558	0.735	0.735	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.023	0.020	13.621	0.832	0.832	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.847	0.916	16.123	11.421	11.421	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.822	0.888	19.507	12.970	12.970	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.021	0.008	22.586	0.073	0.073	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.022	-0.014	25.013	0.239	0.239	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.103	0.029	22.310	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.023	0.018	22.592	-0.425	-0.425	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.825	-0.880	23.544	-10.814	-10.814	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.026	0.004	18.658	-0.604	-0.604	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.914	0.937	19.816	10.107	10.107	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.038	0.026	17.518	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.055	-0.004	14.309	-0.516	-0.516	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.010	0.012	15.870	-0.532	-0.532	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.029	-0.014	18.293	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	55	ASN	0	-0.020	-0.002	12.318	-0.815	-0.815	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.807	-0.869	13.718	-13.447	-13.447	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.024	-0.025	12.707	-0.537	-0.537	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.788	-0.845	8.638	-22.264	-22.264	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.018	0.014	11.369	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.010	0.001	13.103	0.366	0.366	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.001	-0.015	16.426	-0.570	-0.570	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.042	-0.011	18.784	0.632	0.632	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.746	-0.866	22.285	-11.647	-11.647	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.027	0.006	25.770	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.031	-0.004	27.264	0.086	0.086	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.044	0.015	24.609	0.083	0.083	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.008	0.009	22.306	-0.269	-0.269	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.021	0.012	24.184	-0.180	-0.180	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.782	-0.870	26.689	-10.012	-10.012	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.027	-0.011	21.055	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	71	TYR	0	0.012	0.010	22.412	-0.224	-0.224	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.039	-0.005	24.061	0.098	0.098	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.021	0.027	25.604	-0.318	-0.318	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.016	-0.022	25.130	0.301	0.301	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.028	-0.027	22.279	-0.375	-0.375	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.025	-0.009	20.944	-0.385	-0.385	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.017	0.010	17.202	-0.775	-0.775	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.790	0.882	14.598	19.490	19.490	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.023	0.009	17.921	-0.745	-0.745	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.041	-0.029	13.326	-0.384	-0.384	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.001	-0.004	12.317	-1.004	-1.004	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.025	0.021	15.718	0.692	0.692	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.706	-0.827	18.554	-15.100	-15.100	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.021	-0.004	18.860	0.578	0.578	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.040	-0.046	22.736	0.035	0.035	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.015	0.016	25.987	0.099	0.099	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.031	-0.016	27.110	0.142	0.142	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.918	0.940	20.329	14.596	14.596	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.869	-0.930	24.103	-12.455	-12.455	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.867	-0.929	26.966	-10.406	-10.406	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.047	0.007	23.287	0.177	0.177	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.052	-0.049	25.395	0.183	0.183	0.000	0.000	0.000	0.000
88	A	93	THR	0	0.030	0.001	21.806	-0.229	-0.229	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.026	-0.017	24.754	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	95	TYR	0	-0.032	-0.025	28.093	0.330	0.330	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.040	0.008	30.979	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.022	-0.008	34.654	0.191	0.191	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.018	-0.002	37.224	0.029	0.029	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.047	0.016	40.681	0.053	0.053	0.000	0.000	0.000	0.000
95	A	100	VAL	0	0.015	0.014	43.819	0.057	0.057	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.030	0.005	46.144	0.090	0.090	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.995	1.000	49.909	5.560	5.560	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.817	0.886	52.643	5.994	5.994	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.838	-0.913	53.447	-5.667	-5.667	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.057	-0.016	54.008	0.080	0.080	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.021	0.010	56.439	0.033	0.033	0.000	0.000	0.000	0.000
102	A	107	PHE	0	-0.066	-0.031	51.351	0.052	0.052	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.107	0.051	50.691	-0.173	-0.173	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.037	0.016	44.248	0.052	0.052	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.039	0.009	48.859	0.041	0.041	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.028	-0.007	51.015	0.096	0.096	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.008	0.008	48.118	0.101	0.101	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.913	0.968	52.510	5.772	5.772	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.028	-0.017	54.674	0.079	0.079	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.846	0.946	54.047	5.786	5.786	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.871	0.932	54.808	5.441	5.441	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.012	0.011	49.398	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.001	0.007	49.039	0.246	0.246	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.007	-0.009	44.659	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.009	-0.005	41.112	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.011	-0.026	42.684	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	0.013	42.060	-0.158	-0.158	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.016	0.013	39.554	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.931	0.993	37.069	7.558	7.558	0.000	0.000	0.000	0.000
120	A	125	SER	0	0.013	-0.001	32.865	0.207	0.207	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.027	0.009	36.072	0.116	0.116	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.012	0.011	38.081	0.168	0.168	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.027	0.010	40.125	0.263	0.263	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.003	-0.023	35.823	0.268	0.268	0.000	0.000	0.000	0.000
125	A	130	ILE	0	0.044	0.021	34.755	0.025	0.025	0.000	0.000	0.000	0.000
126	A	131	PRO	0	0.010	0.020	38.802	0.079	0.079	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.010	-0.009	42.564	0.146	0.146	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.013	0.009	40.414	0.101	0.101	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.040	-0.023	39.254	0.051	0.051	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	0.007	42.426	0.097	0.097	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.030	-0.022	43.940	0.208	0.208	0.000	0.000	0.000	0.000
132	A	331	CYS	0	-0.011	-0.023	45.123	0.024	0.024	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.842	-0.903	48.477	-6.323	-6.323	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.049	-0.019	47.032	0.167	0.167	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.068	-0.024	51.132	0.031	0.031	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.839	-0.896	52.832	-5.939	-5.939	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.025	0.012	53.745	0.084	0.084	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.839	0.903	48.551	6.203	6.203	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.866	0.941	44.846	6.547	6.547	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.077	0.031	48.861	0.113	0.113	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.011	0.000	43.633	0.071	0.071	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.810	-0.913	47.189	-6.464	-6.464	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.950	0.975	49.259	5.860	5.860	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.030	-0.006	49.589	0.090	0.090	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.012	0.002	47.168	0.049	0.049	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.002	-0.007	50.568	0.059	0.059	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.021	-0.007	53.715	0.095	0.095	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.026	0.001	50.575	0.084	0.084	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.039	0.016	48.969	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.016	-0.007	54.670	0.066	0.066	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.029	-0.025	56.041	0.116	0.116	0.000	0.000	0.000	0.000
152	A	157	SER	0	-0.040	-0.017	51.058	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.122	-0.024	50.422	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.036	0.008	47.241	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.003	0.000	45.243	0.039	0.039	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.096	-0.068	43.866	-0.339	-0.339	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.041	0.039	45.966	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	163	ASH	0	-0.047	-0.070	47.838	0.100	0.100	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.005	-0.034	50.519	0.084	0.084	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.028	-0.007	53.570	0.112	0.112	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.840	-0.875	53.694	-5.613	-5.613	0.000	0.000	0.000	0.000
162	A	167	PHE	0	-0.031	-0.024	50.403	0.062	0.062	0.000	0.000	0.000	0.000
163	A	168	PRO	0	0.064	0.033	54.194	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	169	GLN	0	-0.042	-0.014	56.368	0.071	0.071	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.005	-0.017	49.382	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.062	-0.008	49.621	-0.199	-0.199	0.000	0.000	0.000	0.000
167	A	172	GLN	0	0.021	0.021	54.209	0.055	0.055	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.009	0.008	53.627	0.078	0.078	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.051	0.028	53.877	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.037	0.020	54.524	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.031	0.024	49.097	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.057	0.007	44.799	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	181	THR	0	0.014	-0.005	44.648	0.091	0.091	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.011	0.025	47.326	0.078	0.078	0.000	0.000	0.000	0.000
175	A	183	ASN	0	-0.015	-0.011	49.131	0.223	0.223	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.052	0.027	49.339	-0.157	-0.157	0.000	0.000	0.000	0.000
177	A	185	TYR	0	-0.066	-0.061	49.301	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.003	0.007	41.880	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.030	-0.017	42.101	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.015	-0.028	36.703	0.023	0.023	0.000	0.000	0.000	0.000
181	A	189	SER	0	0.077	0.007	42.200	0.021	0.021	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.007	0.027	44.933	0.157	0.157	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.003	-0.011	44.978	0.156	0.156	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.032	0.007	45.459	0.095	0.095	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.817	0.890	47.333	6.155	6.155	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.007	0.007	48.765	0.115	0.115	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.868	0.938	50.874	6.113	6.113	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.820	-0.882	52.770	-5.829	-5.829	0.000	0.000	0.000	0.000
189	A	198	GLY	0	-0.033	-0.005	55.176	0.127	0.127	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.029	-0.007	54.997	0.083	0.083	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.005	-0.019	53.933	0.048	0.048	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.839	-0.912	53.768	-5.775	-5.775	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.019	-0.019	47.630	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.004	0.003	46.542	0.040	0.040	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.031	-0.004	43.072	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	205	VAL	0	0.009	-0.009	41.000	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.888	0.957	32.966	9.294	9.294	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.087	0.043	32.974	0.256	0.256	0.000	0.000	0.000	0.000
199	A	208	SER	0	-0.035	-0.035	35.466	0.120	0.120	0.000	0.000	0.000	0.000
200	A	209	THR	0	0.004	0.004	37.578	0.119	0.119	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.026	0.020	40.577	0.157	0.157	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.010	-0.012	39.533	0.124	0.124	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.895	-0.932	37.556	-8.405	-8.405	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.077	-0.030	41.466	0.211	0.211	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.045	-0.003	44.900	0.207	0.207	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.038	0.031	45.256	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.036	-0.027	45.436	-0.206	-0.206	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.831	0.884	45.029	6.930	6.930	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.022	0.014	47.993	0.040	0.040	0.000	0.000	0.000	0.000
210	A	219	ASP	-1	-0.823	-0.916	49.177	-6.492	-6.492	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.855	0.915	43.447	7.383	7.383	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.841	-0.907	48.224	-6.685	-6.685	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.065	-0.024	50.360	0.120	0.120	0.000	0.000	0.000	0.000
214	A	223	TYR	0	-0.048	-0.029	48.447	0.091	0.091	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.774	-0.867	47.888	-6.193	-6.193	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.060	-0.018	41.552	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.017	0.005	45.654	0.086	0.086	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.104	-0.031	38.825	0.060	0.060	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.019	-0.004	39.782	0.157	0.157	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.848	-0.895	43.768	-7.008	-7.008	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.076	-0.045	45.666	0.203	0.203	0.000	0.000	0.000	0.000
222	A	231	THR	0	-0.032	-0.021	46.554	0.180	0.180	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.808	0.867	47.477	6.130	6.130	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.911	0.952	42.512	7.411	7.411	0.000	0.000	0.000	0.000
225	A	234	PRO	0	0.046	0.021	45.402	0.025	0.025	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.022	0.010	43.746	-0.179	-0.179	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.802	-0.901	41.077	-7.563	-7.563	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.876	-0.927	39.777	-7.508	-7.508	0.000	0.000	0.000	0.000
229	A	238	TYR	0	0.033	0.013	34.296	-0.214	-0.214	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.891	0.946	31.704	9.659	9.659	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.900	-0.942	35.984	-8.570	-8.570	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.060	-0.035	35.134	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.016	-0.014	38.998	0.072	0.072	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.044	0.004	34.038	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.052	0.048	29.528	0.134	0.134	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.021	-0.007	30.058	-0.243	-0.243	0.000	0.000	0.000	0.000
237	A	247	PRO	0	-0.013	0.005	24.845	0.013	0.013	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.029	-0.022	25.953	0.128	0.128	0.000	0.000	0.000	0.000
239	A	249	HIS	0	0.002	-0.020	21.560	0.547	0.547	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.080	-0.030	19.550	-0.263	-0.263	0.000	0.000	0.000	0.000
241	A	251	VAL	0	0.038	0.037	13.547	0.418	0.418	0.000	0.000	0.000	0.000
242	A	252	VAL	0	-0.016	-0.009	16.870	0.017	0.017	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.039	0.014	12.799	-0.696	-0.696	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.827	0.882	10.755	19.519	19.519	0.000	0.000	0.000	0.000
245	A	255	SER	0	-0.020	-0.022	15.453	-0.998	-0.998	0.000	0.000	0.000	0.000
246	A	256	MET	0	0.008	0.006	15.887	-0.525	-0.525	0.000	0.000	0.000	0.000
247	A	257	GLY	0	0.031	0.014	11.996	0.215	0.215	0.000	0.000	0.000	0.000
248	A	258	GLY	0	-0.018	0.007	11.620	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.875	0.925	5.616	24.785	24.785	0.000	0.000	0.000	0.000
250	A	260	GLU	-1	-0.814	-0.906	8.182	-23.924	-23.924	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.891	-0.942	6.374	-35.128	-35.128	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.031	0.014	2.181	-3.025	-3.199	4.056	-1.090	-2.793	-0.005
253	A	263	ILE	0	-0.023	-0.008	5.413	-0.345	-0.345	0.000	0.000	0.000	0.000
254	A	264	TRP	0	0.037	0.008	8.603	1.367	1.367	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.842	-0.908	1.744	-142.326	-151.211	25.825	-9.938	-7.002	-0.126
256	A	266	LEU	0	0.008	-0.009	6.090	1.698	1.698	0.000	0.000	0.000	0.000
257	A	267	LEU	0	-0.001	-0.002	7.850	2.656	2.656	0.000	0.000	0.000	0.000
258	A	268	ASN	0	0.000	0.009	9.555	4.323	4.323	0.000	0.000	0.000	0.000
259	A	269	GLN	0	0.052	0.009	4.727	4.247	4.296	-0.001	0.001	-0.048	0.000
260	A	270	ALA	0	-0.003	0.003	9.933	2.136	2.136	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.033	-0.020	12.598	3.063	3.063	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.845	-0.920	12.776	-17.701	-17.701	0.000	0.000	0.000	0.000
263	A	273	HIS	0	0.024	0.019	10.395	2.635	2.635	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.017	-0.022	13.267	1.083	1.083	0.000	0.000	0.000	0.000
265	A	275	GLY	0	0.025	0.018	17.270	0.697	0.697	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.775	0.865	18.816	13.131	13.131	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.904	-0.957	22.248	-12.629	-12.629	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.741	0.892	17.439	18.006	18.006	0.000	0.000	0.000	0.000
269	A	279	SER	0	0.041	0.023	19.406	0.125	0.125	0.000	0.000	0.000	0.000
270	A	280	LYS	1	0.894	0.937	21.464	12.499	12.499	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.884	-0.929	20.962	-12.680	-12.680	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.001	0.001	16.715	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	283	GLN	0	-0.057	-0.033	20.278	0.033	0.033	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.014	0.002	15.483	0.208	0.208	0.000	0.000	0.000	0.000
275	A	285	PHE	0	-0.037	-0.021	18.334	0.189	0.189	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.047	0.020	22.514	0.552	0.552	0.000	0.000	0.000	0.000
277	A	287	SER	0	0.035	0.006	22.979	-0.633	-0.633	0.000	0.000	0.000	0.000
278	A	288	PRO	0	0.017	0.016	24.181	0.412	0.412	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.019	-0.011	22.803	0.508	0.508	0.000	0.000	0.000	0.000
280	A	290	GLY	0	0.007	-0.005	26.900	0.193	0.193	0.000	0.000	0.000	0.000
281	A	291	LYS	1	0.801	0.876	27.397	10.725	10.725	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.863	-0.937	25.185	-11.227	-11.227	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.016	0.018	22.568	-0.250	-0.250	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.020	-0.006	16.708	-0.579	-0.579	0.000	0.000	0.000	0.000
285	A	295	PHE	0	-0.030	-0.028	14.567	-0.680	-0.680	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.816	0.912	20.793	12.397	12.397	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.764	-0.873	24.138	-12.451	-12.451	0.000	0.000	0.000	0.000
288	A	298	SER	0	-0.019	-0.013	25.637	-0.096	-0.096	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.025	0.004	22.106	0.198	0.198	0.000	0.000	0.000	0.000
290	A	300	HIS	0	0.008	0.000	22.874	-0.245	-0.245	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.015	0.008	18.508	-0.337	-0.337	0.000	0.000	0.000	0.000
292	A	302	PHE	0	-0.018	-0.022	14.684	0.457	0.457	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.026	0.015	16.692	-0.565	-0.565	0.000	0.000	0.000	0.000
294	A	304	LYS	1	0.895	0.957	9.917	27.375	27.375	0.000	0.000	0.000	0.000
295	A	305	VAL	0	-0.013	0.010	15.379	1.068	1.068	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.026	0.007	16.825	-0.861	-0.861	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.016	-0.009	16.035	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.917	0.958	14.782	18.898	18.898	0.000	0.000	0.000	0.000
299	A	309	MET	0	0.018	0.033	19.945	0.822	0.822	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.768	-0.866	21.794	-11.736	-11.736	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.058	0.011	23.557	0.138	0.138	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.827	0.888	24.938	11.071	11.071	0.000	0.000	0.000	0.000
303	A	313	MET	0	-0.044	-0.017	26.381	0.183	0.183	0.000	0.000	0.000	0.000
304	A	314	TYR	0	-0.041	-0.048	22.225	0.091	0.091	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.043	-0.021	25.972	0.067	0.067	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.048	0.051	28.846	0.280	0.280	0.000	0.000	0.000	0.000
307	A	317	TYR	0	0.002	-0.014	31.788	0.057	0.057	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.810	-0.896	34.531	-8.801	-8.801	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.013	-0.017	30.088	0.242	0.242	0.000	0.000	0.000	0.000
310	A	320	VAL	0	-0.017	-0.008	31.047	0.052	0.052	0.000	0.000	0.000	0.000
311	A	321	THR	0	-0.024	-0.022	33.636	0.176	0.176	0.000	0.000	0.000	0.000
312	A	322	ALA	0	-0.021	0.002	36.745	0.184	0.184	0.000	0.000	0.000	0.000
313	A	323	ILE	0	-0.016	-0.018	31.684	0.138	0.138	0.000	0.000	0.000	0.000
314	A	324	ARG	1	0.845	0.906	35.063	8.340	8.340	0.000	0.000	0.000	0.000
315	A	325	ASN	0	-0.017	-0.013	37.183	0.117	0.117	0.000	0.000	0.000	0.000
316	A	326	LEU	0	-0.057	-0.030	38.197	0.193	0.193	0.000	0.000	0.000	0.000
317	A	327	ARG	1	0.749	0.854	30.932	9.337	9.337	0.000	0.000	0.000	0.000
318	A	328	GLU	-1	-0.812	-0.900	36.994	-8.058	-8.058	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.026	0.012	40.704	0.176	0.176	0.000	0.000	0.000	0.000
320	A	330	THR	0	-0.012	-0.008	43.438	0.212	0.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)