FMO DATABASE

FMODB ID: 49QVN

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	OptH
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	-4844043.767283
FMO2-HF: Nuclear repulsion	4713838.87877
FMO2-HF: Total energy	-130204.888513
FMO2-MP2: Total energy	-130575.080188

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.
-129.541	-128.282	32.404	-14.484	-19.177	-0.16

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 : 0.915 / q_NPA : 0.943

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	-0.038	-0.013	3.823	2.929	4.656	-0.030	-0.763	-0.933	0.001
4	A	7	ARG	1	0.793	0.893	6.609	20.176	20.176	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.077	0.036	9.916	0.102	0.102	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.094	-0.042	12.663	0.453	0.453	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.036	0.028	16.184	0.056	0.056	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.015	-0.019	19.090	0.271	0.271	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.029	-0.024	22.459	0.582	0.582	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.888	-0.962	22.685	-10.911	-10.911	0.000	0.000	0.000	0.000
11	A	14	HIS	0	0.069	0.041	23.309	-0.555	-0.555	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.789	-0.886	20.225	-13.538	-13.538	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.012	0.001	18.645	-0.776	-0.776	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.030	0.014	18.297	-0.701	-0.701	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.844	0.916	18.458	13.662	13.662	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.038	-0.012	10.210	-1.173	-1.173	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.029	-0.036	14.166	-0.964	-0.964	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.038	0.032	14.893	-0.655	-0.655	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.041	0.007	11.551	-0.588	-0.588	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.862	0.922	9.906	17.587	17.587	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.894	-0.966	10.950	-19.345	-19.345	0.000	0.000	0.000	0.000
22	A	25	HIS	0	0.013	0.017	13.512	0.271	0.271	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.033	0.042	8.761	0.063	0.063	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.930	0.961	5.924	30.736	30.736	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.099	-0.080	10.059	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.004	0.009	11.185	1.000	1.000	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.041	-0.009	5.912	-0.779	-0.779	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.005	0.042	6.269	1.783	1.783	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.020	-0.020	5.732	-5.410	-5.410	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.890	-0.933	3.176	-55.327	-53.867	0.047	-0.585	-0.922	-0.003
31	A	34	GLY	0	0.002	0.002	1.744	-52.474	-55.456	15.600	-6.513	-6.104	-0.092
32	A	35	PRO	0	-0.047	-0.032	2.159	-9.698	-11.773	11.207	-3.683	-5.449	-0.042
33	A	36	SER	0	-0.034	-0.010	3.188	9.199	10.297	0.034	-0.184	-0.948	-0.001
34	A	37	VAL	0	0.033	0.024	4.858	0.334	0.310	-0.001	-0.007	0.032	0.000
35	A	38	ALA	0	-0.016	0.000	8.191	0.407	0.407	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.016	0.014	13.341	0.658	0.658	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.941	0.973	15.818	11.493	11.493	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.899	0.939	18.821	13.385	13.385	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.003	-0.008	22.058	0.057	0.057	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.052	0.024	24.557	0.253	0.253	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.101	0.034	22.466	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.019	0.005	22.659	-0.364	-0.364	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.839	-0.926	23.473	-10.694	-10.694	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.027	0.006	18.746	-0.586	-0.586	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.966	0.981	19.962	10.041	10.041	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.025	0.024	17.505	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.032	0.004	14.181	-0.424	-0.424	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.024	0.027	15.665	-0.641	-0.641	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.028	-0.011	17.820	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	55	ASN	0	-0.023	-0.020	12.194	-0.959	-0.959	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.924	-0.964	13.409	-13.760	-13.760	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.041	-0.033	12.557	-0.261	-0.261	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.807	-0.908	8.322	-22.252	-22.252	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.027	0.014	11.431	0.221	0.221	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.000	0.001	12.998	0.202	0.202	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.041	0.015	16.418	-0.453	-0.453	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.043	-0.013	18.597	0.563	0.563	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.759	-0.870	22.092	-11.011	-11.011	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.046	0.006	25.301	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.048	-0.015	27.276	0.028	0.028	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.038	0.018	24.478	0.079	0.079	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.010	0.024	22.259	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.004	-0.016	24.069	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.796	-0.902	26.319	-9.825	-9.825	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.024	-0.020	21.066	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	71	TYR	0	0.000	0.001	22.615	-0.206	-0.206	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.031	0.007	24.016	0.013	0.013	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.047	0.065	25.245	-0.374	-0.374	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.063	-0.057	24.931	0.304	0.304	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.031	-0.027	22.194	-0.468	-0.468	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.002	0.004	20.833	-0.235	-0.235	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.037	0.002	17.097	-0.774	-0.774	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.816	0.914	14.086	18.991	18.991	0.000	0.000	0.000	0.000
74	A	79	PRO	0	-0.001	0.004	17.466	-0.708	-0.708	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.023	-0.022	12.849	-0.361	-0.361	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.002	0.002	13.052	-0.645	-0.645	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.004	0.015	16.377	0.715	0.715	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.667	-0.816	18.647	-14.286	-14.286	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.004	-0.003	19.601	0.579	0.579	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.068	-0.058	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.031	0.025	26.327	0.043	0.043	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.037	-0.020	27.388	0.053	0.053	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.964	0.976	21.772	13.348	13.348	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.908	-0.944	25.047	-11.473	-11.473	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.904	-0.961	27.878	-9.992	-9.992	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.080	-0.021	24.211	0.112	0.112	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.004	-0.009	26.375	0.113	0.113	0.000	0.000	0.000	0.000
88	A	93	THR	0	0.055	0.016	22.885	-0.259	-0.259	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.022	-0.013	25.702	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	95	TYR	0	-0.016	-0.003	28.848	0.298	0.298	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.027	0.001	32.096	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.035	-0.003	35.319	0.154	0.154	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.021	-0.001	37.669	0.012	0.012	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.058	0.020	41.085	0.036	0.036	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.011	-0.008	44.473	0.043	0.043	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.037	0.009	46.771	0.081	0.081	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.995	0.992	50.513	5.377	5.377	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.864	0.932	51.968	6.038	6.038	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.892	-0.944	54.564	-5.491	-5.491	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.083	-0.027	54.602	0.077	0.077	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.011	-0.007	57.162	0.022	0.022	0.000	0.000	0.000	0.000
102	A	107	PHE	0	-0.026	-0.007	51.898	0.046	0.046	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.100	0.049	51.067	-0.226	-0.226	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.042	0.021	44.663	0.049	0.049	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.033	0.016	49.087	0.051	0.051	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.022	-0.002	51.211	0.076	0.076	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.015	-0.005	48.288	0.087	0.087	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.955	0.994	52.502	5.568	5.568	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.008	-0.012	54.667	0.087	0.087	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.871	0.972	53.952	5.649	5.649	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.914	0.968	54.530	5.339	5.339	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.018	-0.003	48.987	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.015	0.039	48.701	0.238	0.238	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.000	0.007	44.347	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	THR	0	0.015	-0.009	40.806	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.006	-0.016	42.313	0.024	0.024	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.001	0.016	41.846	-0.152	-0.152	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.013	0.010	39.498	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.924	0.971	37.033	7.490	7.490	0.000	0.000	0.000	0.000
120	A	125	SER	0	0.024	-0.006	32.942	0.187	0.187	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.038	0.013	36.097	0.112	0.112	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.026	-0.002	37.789	0.154	0.154	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.031	0.015	39.863	0.231	0.231	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.041	0.011	35.722	0.258	0.258	0.000	0.000	0.000	0.000
125	A	130	ILE	0	0.027	0.018	34.279	0.033	0.033	0.000	0.000	0.000	0.000
126	A	131	PRO	0	0.011	0.018	38.425	0.068	0.068	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.006	0.004	42.116	0.137	0.137	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.005	-0.005	40.034	0.098	0.098	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.064	-0.031	38.992	0.062	0.062	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.017	0.013	42.159	0.095	0.095	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.021	0.021	43.549	0.193	0.193	0.000	0.000	0.000	0.000
132	A	331	CYS	0	-0.024	-0.029	44.740	0.054	0.054	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.879	-0.921	47.973	-6.129	-6.129	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.112	-0.055	46.934	0.149	0.149	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.055	-0.011	51.098	0.023	0.023	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.907	-0.964	52.488	-5.826	-5.826	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.021	-0.014	53.979	0.091	0.091	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.960	0.976	48.693	6.070	6.070	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.853	0.946	45.042	6.414	6.414	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.035	0.001	48.654	0.110	0.110	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.034	-0.005	43.599	0.068	0.068	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.823	-0.915	47.078	-6.364	-6.364	0.000	0.000	0.000	0.000
143	A	148	LYS	1	1.000	1.006	48.991	5.652	5.652	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.005	0.012	49.847	0.082	0.082	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.002	0.000	47.178	0.036	0.036	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.017	-0.015	50.346	0.046	0.046	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.011	-0.010	53.450	0.130	0.130	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.041	0.001	50.333	0.088	0.088	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.016	0.003	48.749	0.003	0.003	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.001	-0.015	54.389	0.043	0.043	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.041	-0.029	55.687	0.113	0.113	0.000	0.000	0.000	0.000
152	A	157	SER	0	-0.028	-0.012	50.832	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.148	-0.041	50.390	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.039	0.011	47.321	-0.140	-0.140	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.013	0.004	45.091	0.049	0.049	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.092	-0.059	43.762	-0.313	-0.313	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.060	0.038	45.978	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	163	ASH	0	-0.052	-0.079	48.043	0.087	0.087	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.001	-0.027	50.485	0.077	0.077	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.036	-0.002	53.561	0.137	0.137	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.846	-0.870	53.266	-5.574	-5.574	0.000	0.000	0.000	0.000
162	A	167	PHE	0	-0.035	-0.036	50.626	0.077	0.077	0.000	0.000	0.000	0.000
163	A	168	PRO	0	0.075	0.040	54.003	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	169	GLN	0	-0.055	-0.021	56.019	0.038	0.038	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.013	-0.011	49.579	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.083	-0.018	49.458	-0.194	-0.194	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.009	0.008	53.964	0.048	0.048	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.005	-0.002	53.042	0.068	0.068	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.058	0.030	53.691	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.044	0.021	54.277	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.046	0.028	49.062	-0.112	-0.112	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.061	0.014	44.553	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	181	THR	0	0.033	0.004	44.357	0.072	0.072	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.004	0.019	46.947	0.077	0.077	0.000	0.000	0.000	0.000
175	A	183	ASN	0	-0.038	-0.008	48.915	0.226	0.226	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.092	0.037	49.010	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	185	TYR	0	-0.082	-0.084	49.391	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.019	0.003	41.601	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.042	-0.012	42.078	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.005	-0.026	36.801	0.014	0.014	0.000	0.000	0.000	0.000
181	A	189	SER	0	0.061	0.034	42.147	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.028	0.024	45.059	0.130	0.130	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.012	-0.004	44.854	0.137	0.137	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.025	0.012	45.604	0.089	0.089	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.800	0.881	47.469	5.983	5.983	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.008	0.013	49.325	0.114	0.114	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.916	0.967	51.368	6.158	6.158	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.826	-0.893	52.975	-5.689	-5.689	0.000	0.000	0.000	0.000
189	A	198	GLY	0	-0.046	-0.009	55.129	0.117	0.117	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.021	-0.006	54.472	0.085	0.085	0.000	0.000	0.000	0.000
191	A	200	GLY	0	-0.027	-0.042	53.249	0.043	0.043	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.837	-0.902	53.763	-5.586	-5.586	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.034	-0.026	47.578	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.001	0.003	46.583	0.028	0.028	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.030	-0.001	42.738	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	205	VAL	0	0.000	-0.011	41.032	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.916	0.971	33.430	8.834	8.834	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.098	0.031	33.729	0.241	0.241	0.000	0.000	0.000	0.000
199	A	208	SER	0	0.000	0.011	36.002	0.149	0.149	0.000	0.000	0.000	0.000
200	A	209	THR	0	0.013	0.001	38.044	0.100	0.100	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.015	0.022	40.875	0.132	0.132	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.021	-0.022	40.188	0.130	0.130	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.935	-0.968	37.466	-8.168	-8.168	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.118	-0.074	41.937	0.203	0.203	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.069	-0.016	45.240	0.203	0.203	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.015	0.019	45.877	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.034	-0.039	46.657	-0.145	-0.145	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.859	0.929	46.578	6.550	6.550	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.055	0.024	48.539	0.030	0.030	0.000	0.000	0.000	0.000
210	A	219	ASP	-1	-0.800	-0.892	49.819	-6.147	-6.147	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.859	0.918	44.578	7.139	7.139	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.822	-0.896	48.847	-6.416	-6.416	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.083	-0.027	51.301	0.022	0.022	0.000	0.000	0.000	0.000
214	A	223	TYR	0	-0.015	-0.019	48.956	0.070	0.070	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.773	-0.890	48.848	-6.019	-6.019	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.043	0.007	42.404	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.019	-0.007	46.195	0.092	0.092	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.103	-0.039	39.676	0.063	0.063	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.014	-0.008	40.172	0.158	0.158	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.900	-0.935	44.295	-6.804	-6.804	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.097	-0.064	46.519	0.163	0.163	0.000	0.000	0.000	0.000
222	A	231	THR	0	0.004	0.011	47.715	0.147	0.147	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.820	0.874	48.430	5.922	5.922	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.960	0.975	44.002	6.990	6.990	0.000	0.000	0.000	0.000
225	A	234	PRO	0	0.027	0.014	45.870	0.018	0.018	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.051	0.022	44.527	-0.143	-0.143	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.859	-0.953	42.060	-7.307	-7.307	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.926	-0.968	40.661	-7.286	-7.286	0.000	0.000	0.000	0.000
229	A	238	TYR	0	0.014	0.000	35.359	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.923	0.966	33.709	8.731	8.731	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.890	-0.931	37.028	-8.206	-8.206	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.048	-0.021	35.937	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.021	-0.018	39.525	0.041	0.041	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.033	-0.004	34.453	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.055	0.053	30.607	0.127	0.127	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.031	-0.025	29.482	-0.177	-0.177	0.000	0.000	0.000	0.000
237	A	247	PRO	0	-0.023	0.001	24.713	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.018	-0.026	25.568	0.076	0.076	0.000	0.000	0.000	0.000
239	A	249	HIS	0	-0.033	-0.034	21.871	0.477	0.477	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.046	-0.019	19.592	-0.330	-0.330	0.000	0.000	0.000	0.000
241	A	251	VAL	0	-0.004	0.014	13.501	0.217	0.217	0.000	0.000	0.000	0.000
242	A	252	VAL	0	-0.012	-0.008	16.724	0.098	0.098	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.045	0.015	12.568	-0.769	-0.769	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.822	0.888	10.660	19.198	19.198	0.000	0.000	0.000	0.000
245	A	255	SER	0	-0.017	-0.035	15.013	-0.844	-0.844	0.000	0.000	0.000	0.000
246	A	256	MET	0	-0.019	-0.013	15.286	-0.772	-0.772	0.000	0.000	0.000	0.000
247	A	257	GLY	0	0.052	0.027	11.852	0.207	0.207	0.000	0.000	0.000	0.000
248	A	258	GLY	0	-0.029	-0.006	11.293	-0.259	-0.259	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.938	0.971	5.254	24.376	24.440	-0.001	-0.001	-0.061	0.000
250	A	260	GLU	-1	-0.835	-0.916	7.661	-23.301	-23.301	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.904	-0.962	6.883	-31.836	-31.836	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.007	0.029	2.150	-2.746	-3.616	5.343	-1.262	-3.211	-0.006
253	A	263	ILE	0	-0.041	-0.019	5.544	-0.284	-0.284	0.000	0.000	0.000	0.000
254	A	264	TRP	0	0.007	-0.008	8.295	0.933	0.933	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.883	-0.936	2.863	-73.269	-70.408	0.205	-1.486	-1.581	-0.017
256	A	266	LEU	0	0.022	-0.007	6.464	1.293	1.293	0.000	0.000	0.000	0.000
257	A	267	LEU	0	0.012	-0.001	7.601	2.096	2.096	0.000	0.000	0.000	0.000
258	A	268	ASN	0	0.027	0.017	10.495	3.169	3.169	0.000	0.000	0.000	0.000
259	A	269	GLN	0	0.015	-0.005	5.698	3.911	3.911	0.000	0.000	0.000	0.000
260	A	270	ALA	0	-0.017	0.011	10.570	1.276	1.276	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.039	-0.016	12.499	2.513	2.513	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.939	-0.975	13.107	-18.365	-18.365	0.000	0.000	0.000	0.000
263	A	273	HIS	0	0.015	-0.008	11.055	2.643	2.643	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.066	-0.041	12.884	0.758	0.758	0.000	0.000	0.000	0.000
265	A	275	GLY	0	0.027	0.011	17.599	0.478	0.478	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.795	0.907	19.144	12.429	12.429	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.923	-0.963	22.922	-11.864	-11.864	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.842	0.941	18.852	15.796	15.796	0.000	0.000	0.000	0.000
269	A	279	SER	0	0.059	0.042	19.205	0.072	0.072	0.000	0.000	0.000	0.000
270	A	280	LYS	1	0.952	0.953	21.410	11.591	11.591	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.920	-0.945	20.425	-12.629	-12.629	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.029	-0.005	16.131	-0.253	-0.253	0.000	0.000	0.000	0.000
273	A	283	GLN	0	-0.028	-0.002	19.856	-0.209	-0.209	0.000	0.000	0.000	0.000
274	A	284	LEU	0	0.017	0.019	15.150	0.143	0.143	0.000	0.000	0.000	0.000
275	A	285	PHE	0	-0.060	-0.028	18.393	0.150	0.150	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.028	0.021	22.181	0.737	0.737	0.000	0.000	0.000	0.000
277	A	287	SER	0	0.022	-0.002	22.406	-0.625	-0.625	0.000	0.000	0.000	0.000
278	A	288	PRO	0	0.018	0.015	24.074	0.401	0.401	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.020	-0.026	22.750	0.538	0.538	0.000	0.000	0.000	0.000
280	A	290	GLY	0	0.014	0.007	26.448	0.216	0.216	0.000	0.000	0.000	0.000
281	A	291	LYS	1	0.914	0.954	26.339	9.532	9.532	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.869	-0.912	24.760	-10.807	-10.807	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.046	0.010	22.034	-0.136	-0.136	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.054	-0.027	16.333	-0.570	-0.570	0.000	0.000	0.000	0.000
285	A	295	PHE	0	-0.031	-0.037	14.598	-0.484	-0.484	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.828	0.923	20.695	11.836	11.836	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.766	-0.923	23.672	-11.945	-11.945	0.000	0.000	0.000	0.000
288	A	298	SER	0	-0.115	-0.059	25.555	-0.144	-0.144	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.011	0.008	21.955	0.192	0.192	0.000	0.000	0.000	0.000
290	A	300	HIS	0	-0.030	-0.034	23.109	-0.266	-0.266	0.000	0.000	0.000	0.000
291	A	301	GLY	0	-0.009	-0.006	18.902	-0.327	-0.327	0.000	0.000	0.000	0.000
292	A	302	PHE	0	-0.020	-0.023	15.437	0.396	0.396	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.010	0.011	17.772	-0.231	-0.231	0.000	0.000	0.000	0.000
294	A	304	LYS	1	0.955	0.979	11.808	22.447	22.447	0.000	0.000	0.000	0.000
295	A	305	VAL	0	-0.016	-0.003	16.246	0.897	0.897	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.013	-0.011	17.684	-0.766	-0.766	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.022	-0.009	17.033	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.936	0.968	15.409	17.580	17.580	0.000	0.000	0.000	0.000
299	A	309	MET	0	0.018	0.043	20.384	0.716	0.716	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.771	-0.896	21.817	-11.392	-11.392	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.078	0.026	23.446	0.171	0.171	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.849	0.914	24.659	10.427	10.427	0.000	0.000	0.000	0.000
303	A	313	MET	0	-0.059	-0.008	26.566	0.158	0.158	0.000	0.000	0.000	0.000
304	A	314	TYR	0	-0.023	-0.026	22.478	0.053	0.053	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.070	-0.038	26.179	0.123	0.123	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.072	0.066	28.659	0.207	0.207	0.000	0.000	0.000	0.000
307	A	317	TYR	0	0.028	-0.014	31.786	0.093	0.093	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.818	-0.893	34.623	-8.630	-8.630	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.033	0.001	30.249	0.193	0.193	0.000	0.000	0.000	0.000
310	A	320	VAL	0	-0.026	-0.015	30.935	0.055	0.055	0.000	0.000	0.000	0.000
311	A	321	THR	0	-0.026	-0.028	33.600	0.147	0.147	0.000	0.000	0.000	0.000
312	A	322	ALA	0	-0.014	0.003	36.677	0.171	0.171	0.000	0.000	0.000	0.000
313	A	323	ILE	0	-0.011	-0.012	31.551	0.132	0.132	0.000	0.000	0.000	0.000
314	A	324	ARG	1	0.842	0.902	34.574	8.163	8.163	0.000	0.000	0.000	0.000
315	A	325	ASN	0	-0.009	0.005	37.109	0.158	0.158	0.000	0.000	0.000	0.000
316	A	326	LEU	0	-0.053	-0.027	38.335	0.160	0.160	0.000	0.000	0.000	0.000
317	A	327	ARG	1	0.776	0.887	30.566	9.117	9.117	0.000	0.000	0.000	0.000
318	A	328	GLU	-1	-0.828	-0.911	37.035	-7.875	-7.875	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.057	-0.025	40.581	0.160	0.160	0.000	0.000	0.000	0.000
320	A	330	THR	0	-0.026	-0.015	42.982	0.168	0.168	0.000	0.000	0.000	0.000

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