FMO DATABASE

FMODB ID: 52RVZ

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	OptHSide
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	-4844204.201472
FMO2-HF: Nuclear repulsion	4713997.298186
FMO2-HF: Total energy	-130206.903286
FMO2-MP2: Total energy	-130576.932409

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.
-155.256	-151.209	35.339	-17.965	-21.419	-0.204

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 : 0.868 / q_NPA : 0.916

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	-0.026	-0.011	3.823	3.337	5.013	-0.027	-0.740	-0.909	0.001
4	A	7	ARG	1	0.780	0.850	6.606	20.159	20.159	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.076	0.034	9.916	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.073	-0.029	12.663	0.618	0.618	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.021	0.021	16.184	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.008	-0.021	19.090	0.296	0.296	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.007	-0.007	22.457	0.602	0.602	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.782	-0.910	22.685	-11.347	-11.347	0.000	0.000	0.000	0.000
11	A	14	HIS	0	0.035	0.029	23.463	-0.573	-0.573	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.780	-0.872	20.232	-13.944	-13.944	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.015	0.002	18.653	-0.828	-0.828	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.010	0.000	18.509	-0.674	-0.674	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.825	0.908	18.763	14.269	14.269	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.039	-0.014	10.210	-1.433	-1.433	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.028	-0.031	14.384	-1.039	-1.039	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.035	0.028	15.092	-0.691	-0.691	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.045	0.021	11.842	-0.638	-0.638	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.806	0.862	10.099	17.367	17.367	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.849	-0.912	11.140	-19.655	-19.655	0.000	0.000	0.000	0.000
22	A	25	HIS	0	-0.007	0.010	13.691	0.405	0.405	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.009	0.021	8.421	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.904	0.949	5.654	31.844	31.844	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.088	-0.049	10.194	0.198	0.198	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.008	0.003	11.369	1.064	1.064	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.039	-0.003	6.198	-1.399	-1.399	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.011	0.037	6.300	2.045	2.045	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.015	-0.019	5.700	-5.721	-5.721	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.881	-0.929	3.200	-50.072	-49.251	0.033	-0.221	-0.633	-0.001
31	A	34	GLY	0	-0.032	-0.023	2.165	-33.673	-31.195	6.165	-3.940	-4.703	-0.051
32	A	35	PRO	0	-0.053	-0.021	2.209	-6.706	-5.431	6.708	-3.083	-4.900	-0.040
33	A	36	SER	0	-0.026	-0.026	3.056	10.483	11.530	0.031	-0.193	-0.885	0.000
34	A	37	VAL	0	0.018	0.019	5.079	0.267	0.233	-0.001	-0.008	0.044	0.000
35	A	38	ALA	0	-0.002	0.005	8.408	0.664	0.664	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.017	0.014	13.296	0.709	0.709	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.852	0.922	15.818	11.577	11.577	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.838	0.899	18.956	13.342	13.342	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.003	-0.003	22.058	0.046	0.046	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.042	-0.001	24.561	0.233	0.233	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.108	0.033	22.425	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.024	0.013	22.649	-0.402	-0.402	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.831	-0.893	23.611	-10.771	-10.771	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.039	0.000	18.732	-0.593	-0.593	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.944	0.961	19.943	10.152	10.152	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.020	0.020	17.586	-0.144	-0.144	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.018	0.003	14.280	-0.390	-0.390	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.020	0.023	15.665	-0.571	-0.571	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.037	-0.015	17.820	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	55	ASN	0	-0.020	-0.010	11.962	-0.889	-0.889	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.848	-0.905	13.409	-13.572	-13.572	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.021	-0.022	12.554	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.806	-0.863	8.504	-22.135	-22.135	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.038	0.024	11.337	0.127	0.127	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.017	0.002	12.992	0.289	0.289	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.028	0.000	16.416	-0.553	-0.553	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.061	-0.018	18.600	0.652	0.652	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.762	-0.871	22.092	-11.590	-11.590	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.056	0.013	25.299	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.032	-0.010	27.274	0.042	0.042	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.030	0.017	24.450	0.112	0.112	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.009	0.023	22.066	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.012	-0.009	24.061	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.794	-0.877	26.491	-9.982	-9.982	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.027	-0.021	21.076	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	71	TYR	0	0.019	0.010	22.597	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.016	0.009	23.999	0.036	0.036	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.033	0.060	25.225	-0.385	-0.385	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.028	-0.041	24.883	0.314	0.314	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.044	-0.040	22.177	-0.388	-0.388	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.019	-0.002	20.810	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.034	0.005	17.131	-0.808	-0.808	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.775	0.872	14.175	19.647	19.647	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.016	0.009	17.455	-0.773	-0.773	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.050	-0.029	13.091	-0.434	-0.434	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.001	-0.009	12.464	-0.834	-0.834	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.017	0.026	15.868	0.857	0.857	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.675	-0.811	18.032	-15.330	-15.330	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.009	-0.011	18.632	0.643	0.643	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.066	-0.065	22.491	0.079	0.079	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.044	0.028	25.584	0.036	0.036	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.043	-0.024	26.367	0.080	0.080	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.955	0.978	20.279	14.627	14.627	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.889	-0.940	24.002	-12.375	-12.375	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.871	-0.944	26.839	-10.560	-10.560	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.052	0.004	23.214	0.140	0.140	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.079	-0.054	25.359	0.266	0.266	0.000	0.000	0.000	0.000
88	A	93	THR	0	0.064	0.019	21.980	-0.380	-0.380	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.040	-0.023	24.927	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	95	TYR	0	-0.025	-0.010	28.191	0.330	0.330	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.019	-0.010	31.088	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.026	0.003	34.728	0.167	0.167	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.025	-0.005	37.397	0.014	0.014	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.063	0.021	40.594	0.043	0.043	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.003	-0.001	43.875	0.043	0.043	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.022	-0.002	46.197	0.089	0.089	0.000	0.000	0.000	0.000
97	A	102	LYS	1	1.001	0.998	49.919	5.529	5.529	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.831	0.890	52.524	6.023	6.023	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.859	-0.921	53.710	-5.682	-5.682	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.060	-0.016	54.166	0.077	0.077	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.013	-0.003	56.471	0.026	0.026	0.000	0.000	0.000	0.000
102	A	107	PHE	0	-0.038	-0.007	51.335	0.056	0.056	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.097	0.046	50.584	-0.200	-0.200	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.035	0.014	44.281	0.058	0.058	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.038	0.012	48.817	0.038	0.038	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.029	-0.009	51.099	0.083	0.083	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.015	0.008	48.187	0.095	0.095	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.937	0.986	52.501	5.726	5.726	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.006	-0.008	54.664	0.089	0.089	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.847	0.944	53.921	5.788	5.788	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.884	0.941	54.537	5.441	5.441	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.014	0.001	48.975	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.012	0.030	48.882	0.261	0.261	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.005	0.006	44.455	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	THR	0	0.023	-0.008	40.731	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.014	-0.020	42.306	0.022	0.022	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.005	0.008	41.849	-0.161	-0.161	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.027	0.016	39.495	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.925	0.982	37.038	7.667	7.667	0.000	0.000	0.000	0.000
120	A	125	SER	0	0.026	0.002	32.941	0.210	0.210	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.023	0.006	36.098	0.122	0.122	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.017	0.002	37.792	0.161	0.161	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.029	0.015	39.864	0.249	0.249	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.025	-0.012	35.705	0.272	0.272	0.000	0.000	0.000	0.000
125	A	130	ILE	0	0.030	0.024	34.379	0.038	0.038	0.000	0.000	0.000	0.000
126	A	131	PRO	0	0.021	0.022	38.423	0.074	0.074	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.004	-0.004	42.114	0.148	0.148	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.009	-0.003	40.027	0.108	0.108	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.057	-0.031	39.000	0.068	0.068	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.017	0.014	42.153	0.103	0.103	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.015	0.017	43.573	0.217	0.217	0.000	0.000	0.000	0.000
132	A	331	CYS	0	-0.006	-0.020	44.725	0.039	0.039	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.880	-0.924	47.963	-6.295	-6.295	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.092	-0.050	47.077	0.162	0.162	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.054	-0.016	51.090	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.853	-0.911	52.418	-5.962	-5.962	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.014	-0.008	53.948	0.084	0.084	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.885	0.927	48.449	6.207	6.207	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.850	0.956	44.695	6.594	6.594	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.061	0.013	48.644	0.111	0.111	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.020	-0.007	43.617	0.071	0.071	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.801	-0.900	46.959	-6.465	-6.465	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.960	0.989	48.987	5.843	5.843	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.024	-0.007	49.850	0.087	0.087	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.018	0.008	46.923	0.043	0.043	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.006	-0.013	50.342	0.046	0.046	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.043	-0.021	53.447	0.109	0.109	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.023	0.006	50.410	0.093	0.093	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.027	0.008	48.645	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.021	-0.008	54.387	0.059	0.059	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.019	-0.016	55.683	0.120	0.120	0.000	0.000	0.000	0.000
152	A	157	SER	0	-0.031	-0.020	50.864	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.134	-0.033	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.028	0.002	47.287	-0.151	-0.151	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.007	0.002	45.193	0.055	0.055	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.096	-0.056	43.775	-0.337	-0.337	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.050	0.037	45.979	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	163	ASH	0	-0.044	-0.064	48.044	0.089	0.089	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.001	-0.026	50.484	0.077	0.077	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.038	-0.013	53.562	0.113	0.113	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.849	-0.878	53.261	-5.647	-5.647	0.000	0.000	0.000	0.000
162	A	167	PHE	0	-0.045	-0.038	50.355	0.080	0.080	0.000	0.000	0.000	0.000
163	A	168	PRO	0	0.079	0.038	54.002	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	169	GLN	0	-0.045	-0.012	56.205	0.051	0.051	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.003	-0.012	49.457	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.081	-0.020	49.463	-0.206	-0.206	0.000	0.000	0.000	0.000
167	A	172	GLN	0	0.019	0.029	53.967	0.040	0.040	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.010	0.001	53.361	0.067	0.067	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.054	0.028	53.696	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.040	0.021	54.282	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.050	0.030	49.067	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.063	0.008	44.560	-0.118	-0.118	0.000	0.000	0.000	0.000
173	A	181	THR	0	0.026	0.005	44.279	0.081	0.081	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.005	0.019	46.959	0.079	0.079	0.000	0.000	0.000	0.000
175	A	183	ASN	0	-0.038	-0.018	48.969	0.236	0.236	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.080	0.038	49.020	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	185	TYR	0	-0.068	-0.068	49.420	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.010	0.007	41.844	-0.153	-0.153	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.044	-0.013	42.078	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.005	-0.035	36.907	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	189	SER	0	0.067	0.022	42.151	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.017	0.021	44.906	0.140	0.140	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.005	-0.009	44.821	0.148	0.148	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.030	0.014	45.271	0.101	0.101	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.818	0.880	47.180	6.164	6.164	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.011	0.020	48.697	0.123	0.123	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.853	0.929	50.689	6.161	6.161	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.814	-0.882	52.550	-5.842	-5.842	0.000	0.000	0.000	0.000
189	A	198	GLY	0	-0.034	0.000	54.782	0.124	0.124	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.019	-0.006	54.546	0.090	0.090	0.000	0.000	0.000	0.000
191	A	200	GLY	0	-0.013	-0.030	53.253	0.048	0.048	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.853	-0.917	53.763	-5.726	-5.726	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.027	-0.027	47.481	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.003	0.007	46.409	0.033	0.033	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.031	0.000	42.711	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	205	VAL	0	0.000	-0.013	40.953	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.920	0.974	32.815	9.347	9.347	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.073	0.030	32.968	0.260	0.260	0.000	0.000	0.000	0.000
199	A	208	SER	0	-0.057	-0.046	35.265	0.147	0.147	0.000	0.000	0.000	0.000
200	A	209	THR	0	0.027	0.016	37.400	0.115	0.115	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.014	0.019	40.399	0.132	0.132	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.015	-0.019	39.396	0.130	0.130	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.879	-0.920	37.235	-8.457	-8.457	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.089	-0.044	41.334	0.246	0.246	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.059	-0.008	44.534	0.215	0.215	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.012	0.021	45.011	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.018	-0.023	45.639	-0.192	-0.192	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.805	0.890	45.011	6.922	6.922	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.061	0.023	47.530	0.039	0.039	0.000	0.000	0.000	0.000
210	A	219	ASP	-1	-0.806	-0.906	49.054	-6.410	-6.410	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.840	0.891	43.206	7.445	7.445	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.848	-0.901	47.902	-6.676	-6.676	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.073	-0.015	50.324	0.068	0.068	0.000	0.000	0.000	0.000
214	A	223	TYR	0	-0.027	-0.028	48.216	0.075	0.075	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.768	-0.870	47.944	-6.181	-6.181	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.049	0.003	41.602	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.022	-0.010	45.523	0.103	0.103	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.082	-0.025	38.807	0.072	0.072	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.008	-0.009	39.744	0.169	0.169	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.875	-0.907	43.777	-7.015	-7.015	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.084	-0.055	45.779	0.188	0.188	0.000	0.000	0.000	0.000
222	A	231	THR	0	-0.016	-0.005	46.790	0.174	0.174	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.835	0.884	47.584	6.088	6.088	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.911	0.939	42.914	7.345	7.345	0.000	0.000	0.000	0.000
225	A	234	PRO	0	0.035	0.017	44.971	0.018	0.018	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.051	0.021	43.586	-0.162	-0.162	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.823	-0.915	41.082	-7.583	-7.583	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.869	-0.929	39.701	-7.526	-7.526	0.000	0.000	0.000	0.000
229	A	238	TYR	0	0.021	0.013	34.334	-0.235	-0.235	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.927	0.962	32.540	9.369	9.369	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.913	-0.947	36.160	-8.587	-8.587	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.046	-0.022	34.888	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.011	-0.014	39.060	0.052	0.052	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.022	-0.006	34.401	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.064	0.058	29.716	0.110	0.110	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.032	-0.024	29.528	-0.189	-0.189	0.000	0.000	0.000	0.000
237	A	247	PRO	0	-0.025	0.008	24.593	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.022	-0.025	25.520	0.086	0.086	0.000	0.000	0.000	0.000
239	A	249	HIS	0	-0.013	-0.021	21.544	0.616	0.616	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.064	-0.034	19.715	-0.401	-0.401	0.000	0.000	0.000	0.000
241	A	251	VAL	0	0.020	0.032	13.503	0.319	0.319	0.000	0.000	0.000	0.000
242	A	252	VAL	0	-0.019	-0.010	16.711	0.072	0.072	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.047	0.017	12.534	-0.816	-0.816	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.838	0.898	10.509	19.582	19.582	0.000	0.000	0.000	0.000
245	A	255	SER	0	-0.003	-0.024	14.992	-0.955	-0.955	0.000	0.000	0.000	0.000
246	A	256	MET	0	-0.020	-0.015	15.569	-0.810	-0.810	0.000	0.000	0.000	0.000
247	A	257	GLY	0	0.044	0.026	11.936	0.279	0.279	0.000	0.000	0.000	0.000
248	A	258	GLY	0	-0.020	0.000	11.293	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.885	0.926	5.501	24.323	24.323	0.000	0.000	0.000	0.000
250	A	260	GLU	-1	-0.806	-0.898	7.650	-24.674	-24.674	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.912	-0.962	6.736	-35.556	-35.556	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.012	0.026	2.109	-3.469	-5.131	6.798	-1.718	-3.417	-0.006
253	A	263	ILE	0	-0.042	-0.021	5.381	-0.902	-0.861	-0.001	0.000	-0.040	0.000
254	A	264	TRP	0	0.019	-0.004	8.300	1.176	1.176	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.818	-0.893	1.767	-135.462	-137.117	15.634	-8.061	-5.918	-0.107
256	A	266	LEU	0	0.003	-0.010	6.214	1.848	1.848	0.000	0.000	0.000	0.000
257	A	267	LEU	0	0.017	0.002	7.670	2.747	2.747	0.000	0.000	0.000	0.000
258	A	268	ASN	0	-0.011	0.012	9.433	4.246	4.246	0.000	0.000	0.000	0.000
259	A	269	GLN	0	0.034	-0.002	4.326	4.764	4.824	-0.001	-0.001	-0.058	0.000
260	A	270	ALA	0	-0.010	0.014	9.731	1.837	1.837	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.034	-0.016	12.313	3.067	3.067	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.909	-0.961	12.575	-18.558	-18.558	0.000	0.000	0.000	0.000
263	A	273	HIS	0	0.033	0.005	10.314	2.947	2.947	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.057	-0.038	13.047	1.021	1.021	0.000	0.000	0.000	0.000
265	A	275	GLY	0	0.029	0.011	17.364	0.527	0.527	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.762	0.859	18.736	13.391	13.391	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.908	-0.958	22.342	-12.643	-12.643	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.793	0.917	17.321	18.101	18.101	0.000	0.000	0.000	0.000
269	A	279	SER	0	0.049	0.032	19.093	0.103	0.103	0.000	0.000	0.000	0.000
270	A	280	LYS	1	0.918	0.955	21.165	12.599	12.599	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.885	-0.937	20.978	-12.702	-12.702	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.015	-0.003	16.697	-0.182	-0.182	0.000	0.000	0.000	0.000
273	A	283	GLN	0	-0.046	-0.018	20.054	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	284	LEU	0	0.010	0.018	15.492	0.146	0.146	0.000	0.000	0.000	0.000
275	A	285	PHE	0	-0.044	-0.024	18.017	0.184	0.184	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.028	0.022	22.295	0.809	0.809	0.000	0.000	0.000	0.000
277	A	287	SER	0	0.028	0.001	22.631	-0.680	-0.680	0.000	0.000	0.000	0.000
278	A	288	PRO	0	0.022	0.015	24.286	0.397	0.397	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.029	-0.026	22.780	0.554	0.554	0.000	0.000	0.000	0.000
280	A	290	GLY	0	0.019	0.006	26.672	0.244	0.244	0.000	0.000	0.000	0.000
281	A	291	LYS	1	0.831	0.896	26.568	10.464	10.464	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.858	-0.916	24.744	-11.287	-11.287	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.023	0.014	22.208	-0.132	-0.132	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.025	-0.010	16.501	-0.640	-0.640	0.000	0.000	0.000	0.000
285	A	295	PHE	0	-0.038	-0.031	14.546	-0.604	-0.604	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.834	0.914	20.710	12.410	12.410	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.744	-0.886	23.841	-12.396	-12.396	0.000	0.000	0.000	0.000
288	A	298	SER	0	-0.082	-0.033	25.748	-0.179	-0.179	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.003	0.017	21.602	0.175	0.175	0.000	0.000	0.000	0.000
290	A	300	HIS	0	-0.004	-0.010	22.473	-0.244	-0.244	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.001	0.002	18.269	-0.387	-0.387	0.000	0.000	0.000	0.000
292	A	302	PHE	0	-0.024	-0.024	14.495	0.484	0.484	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.018	0.012	16.760	-0.341	-0.341	0.000	0.000	0.000	0.000
294	A	304	LYS	1	0.949	0.976	10.891	25.593	25.593	0.000	0.000	0.000	0.000
295	A	305	VAL	0	-0.022	0.002	15.345	1.061	1.061	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.016	-0.002	16.933	-0.872	-0.872	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.006	-0.013	16.422	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.927	0.966	15.242	18.556	18.556	0.000	0.000	0.000	0.000
299	A	309	MET	0	0.033	0.049	19.899	0.770	0.770	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.771	-0.886	21.798	-11.732	-11.732	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.075	0.023	23.363	0.146	0.146	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.840	0.912	24.647	10.961	10.961	0.000	0.000	0.000	0.000
303	A	313	MET	0	-0.056	-0.016	26.361	0.210	0.210	0.000	0.000	0.000	0.000
304	A	314	TYR	0	-0.050	-0.042	22.110	0.066	0.066	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.075	-0.040	25.906	0.121	0.121	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.066	0.061	28.654	0.212	0.212	0.000	0.000	0.000	0.000
307	A	317	TYR	0	0.007	-0.020	31.597	0.122	0.122	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.814	-0.898	34.614	-8.913	-8.913	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.027	-0.008	30.066	0.221	0.221	0.000	0.000	0.000	0.000
310	A	320	VAL	0	-0.021	-0.009	30.941	0.070	0.070	0.000	0.000	0.000	0.000
311	A	321	THR	0	-0.022	-0.019	33.590	0.169	0.169	0.000	0.000	0.000	0.000
312	A	322	ALA	0	-0.013	0.008	36.671	0.187	0.187	0.000	0.000	0.000	0.000
313	A	323	ILE	0	-0.005	-0.015	31.639	0.145	0.145	0.000	0.000	0.000	0.000
314	A	324	ARG	1	0.864	0.922	34.667	8.368	8.368	0.000	0.000	0.000	0.000
315	A	325	ASN	0	-0.028	-0.003	37.096	0.159	0.159	0.000	0.000	0.000	0.000
316	A	326	LEU	0	-0.048	-0.023	38.274	0.175	0.175	0.000	0.000	0.000	0.000
317	A	327	ARG	1	0.756	0.856	30.603	9.352	9.352	0.000	0.000	0.000	0.000
318	A	328	GLU	-1	-0.833	-0.921	36.919	-8.057	-8.057	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.064	-0.026	40.566	0.173	0.173	0.000	0.000	0.000	0.000
320	A	330	THR	0	-0.020	-0.015	42.881	0.194	0.194	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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