FMO DATABASE

FMODB ID: 8563Y

Calculation Name: 5IP1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: C

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3092026.669592
FMO2-HF: Nuclear repulsion	2990682.177925
FMO2-HF: Total energy	-101344.491668
FMO2-MP2: Total energy	-101637.551853

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-29.66	-27.387	13.742	-8.356	-7.659	-0.072

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	C	4	VAL	0	0.017	0.007	3.850	1.029	2.752	-0.009	-0.850	-0.865	0.004
4	C	5	LYS	1	0.944	0.966	6.490	-0.739	-0.739	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.006	-0.004	10.123	-0.124	-0.124	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.036	-0.039	11.900	0.126	0.126	0.000	0.000	0.000	0.000
7	C	8	LYS	1	0.949	0.969	13.019	-0.002	-0.002	0.000	0.000	0.000	0.000
8	C	9	GLU	-1	-0.834	-0.903	13.325	-0.098	-0.098	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.029	0.005	8.564	0.060	0.060	0.000	0.000	0.000	0.000
10	C	11	ILE	0	-0.033	-0.006	9.705	-0.241	-0.241	0.000	0.000	0.000	0.000
11	C	12	VAL	0	0.024	0.006	12.239	-0.053	-0.053	0.000	0.000	0.000	0.000
12	C	13	ALA	0	-0.021	0.013	8.802	-0.012	-0.012	0.000	0.000	0.000	0.000
13	C	14	LEU	0	-0.014	-0.014	7.245	-0.028	-0.028	0.000	0.000	0.000	0.000
14	C	15	LEU	0	-0.035	-0.010	9.545	-0.031	-0.031	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.077	-0.059	12.127	0.116	0.116	0.000	0.000	0.000	0.000
16	C	17	GLN	0	0.004	0.012	9.052	0.175	0.175	0.000	0.000	0.000	0.000
17	C	18	GLY	0	0.019	0.022	9.977	-0.173	-0.173	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.869	0.922	4.237	-0.054	0.045	-0.001	-0.017	-0.081	0.000
19	C	20	ASP	-1	-0.880	-0.930	2.998	-3.102	-2.784	0.112	-0.208	-0.221	-0.001
20	C	21	LEU	0	-0.047	-0.029	2.451	-5.117	-2.054	2.294	-2.514	-2.843	-0.023
21	C	22	GLU	-1	-0.804	-0.884	1.749	-23.733	-26.605	11.347	-4.756	-3.719	-0.052
22	C	23	PHE	0	0.001	-0.015	4.576	1.089	1.031	-0.001	-0.011	0.070	0.000
23	C	24	GLU	-1	-0.902	-0.964	6.612	0.264	0.264	0.000	0.000	0.000	0.000
24	C	25	GLU	-1	-0.827	-0.878	8.250	0.059	0.059	0.000	0.000	0.000	0.000
25	C	26	ASN	0	-0.054	-0.040	9.354	0.037	0.037	0.000	0.000	0.000	0.000
26	C	27	GLN	0	-0.010	-0.011	13.116	0.060	0.060	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.017	-0.011	15.679	-0.009	-0.009	0.000	0.000	0.000	0.000
28	C	29	LEU	0	-0.017	0.007	18.377	0.015	0.015	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.004	-0.002	19.202	0.010	0.010	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.010	0.009	21.334	0.000	0.000	0.000	0.000	0.000	0.000
31	C	32	PHE	0	0.000	-0.018	25.109	0.013	0.013	0.000	0.000	0.000	0.000
32	C	33	ASN	0	0.078	0.047	26.272	0.020	0.020	0.000	0.000	0.000	0.000
33	C	34	PHE	0	0.004	-0.012	28.263	0.012	0.012	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.873	0.932	30.622	0.037	0.037	0.000	0.000	0.000	0.000
35	C	36	THR	0	0.029	0.001	27.878	0.012	0.012	0.000	0.000	0.000	0.000
36	C	37	PHE	0	0.049	0.012	30.728	0.007	0.007	0.000	0.000	0.000	0.000
37	C	38	CYS	0	-0.063	-0.026	32.633	0.007	0.007	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.018	0.010	32.409	0.005	0.005	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.916	-0.940	30.536	-0.028	-0.028	0.000	0.000	0.000	0.000
40	C	41	ASN	0	-0.083	-0.061	35.073	0.002	0.002	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.012	-0.010	38.270	0.000	0.000	0.000	0.000	0.000	0.000
42	C	43	ASP	-1	-0.793	-0.913	40.760	-0.004	-0.004	0.000	0.000	0.000	0.000
43	C	44	GLN	0	-0.023	0.009	40.996	0.002	0.002	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.029	-0.026	42.339	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.857	0.946	43.715	0.010	0.010	0.000	0.000	0.000	0.000
46	C	47	LYS	1	0.860	0.925	45.522	0.017	0.017	0.000	0.000	0.000	0.000
47	C	48	MET	0	-0.069	-0.018	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	49	SER	0	0.071	0.024	50.258	0.000	0.000	0.000	0.000	0.000	0.000
49	C	50	ILE	0	0.103	0.052	52.454	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	51	ILE	0	0.068	0.027	53.796	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	52	SER	0	0.024	0.027	52.822	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	53	CYS	0	-0.029	-0.005	49.715	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	54	LEU	0	0.036	0.018	50.856	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	55	THR	0	-0.021	-0.028	53.309	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	56	PHE	0	0.008	-0.003	45.203	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	57	LEU	0	-0.019	-0.021	47.772	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	58	LYS	1	0.866	0.960	50.634	0.031	0.031	0.000	0.000	0.000	0.000
58	C	59	ASN	0	-0.036	-0.023	53.133	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	60	ARG	1	0.825	0.916	43.729	0.065	0.065	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.056	0.009	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	62	SER	0	0.028	0.018	49.844	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	63	ILE	0	0.022	0.022	48.134	0.000	0.000	0.000	0.000	0.000	0.000
63	C	64	MET	0	-0.062	-0.021	43.144	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.919	0.946	46.644	0.054	0.054	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.006	0.004	48.804	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	67	ILE	0	-0.031	-0.022	43.283	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.882	0.932	41.708	0.081	0.081	0.000	0.000	0.000	0.000
68	C	69	GLN	0	0.011	0.019	44.715	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	70	SER	0	0.009	0.010	44.873	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.809	-0.906	40.146	-0.073	-0.073	0.000	0.000	0.000	0.000
71	C	72	PHE	0	-0.005	0.025	42.867	0.005	0.005	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.023	0.003	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.010	-0.009	42.106	0.003	0.003	0.000	0.000	0.000	0.000
74	C	75	GLY	0	0.037	0.018	44.125	0.000	0.000	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.920	0.946	40.288	0.008	0.008	0.000	0.000	0.000	0.000
76	C	77	ILE	0	0.010	0.024	38.702	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	78	THR	0	0.008	-0.008	38.139	0.000	0.000	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.089	-0.040	38.410	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.922	0.955	32.112	0.100	0.100	0.000	0.000	0.000	0.000
80	C	81	LYS	1	0.904	0.943	38.333	0.095	0.095	0.000	0.000	0.000	0.000
81	C	82	THR	0	-0.061	-0.045	33.814	0.000	0.000	0.000	0.000	0.000	0.000
82	C	83	SER	0	-0.037	-0.013	34.774	0.004	0.004	0.000	0.000	0.000	0.000
83	C	84	ASP	-1	-0.831	-0.884	30.535	-0.163	-0.163	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.924	0.941	23.844	0.242	0.242	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.042	-0.012	30.307	0.011	0.011	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.046	0.015	27.478	-0.017	-0.017	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.011	-0.018	26.136	0.005	0.005	0.000	0.000	0.000	0.000
88	C	89	THR	0	0.084	0.030	28.223	0.001	0.001	0.000	0.000	0.000	0.000
89	C	90	ASP	-1	-0.780	-0.852	31.075	-0.094	-0.094	0.000	0.000	0.000	0.000
90	C	91	MET	0	0.004	0.036	33.377	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	92	THR	0	0.036	0.002	34.921	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	93	PHE	0	0.073	0.027	37.832	0.003	0.003	0.000	0.000	0.000	0.000
93	C	94	ARG	1	0.930	0.951	37.636	0.103	0.103	0.000	0.000	0.000	0.000
94	C	95	ARG	1	0.804	0.925	30.232	0.109	0.109	0.000	0.000	0.000	0.000
95	C	96	LEU	0	0.088	0.037	37.835	0.004	0.004	0.000	0.000	0.000	0.000
96	C	97	ASP	-1	-0.774	-0.868	41.254	-0.058	-0.058	0.000	0.000	0.000	0.000
97	C	98	SER	0	-0.008	-0.018	38.816	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	LEU	0	0.006	0.006	37.868	0.004	0.004	0.000	0.000	0.000	0.000
99	C	100	ILE	0	-0.002	0.000	41.322	0.005	0.005	0.000	0.000	0.000	0.000
100	C	101	ARG	1	0.774	0.870	43.509	0.058	0.058	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.012	-0.015	39.608	0.002	0.002	0.000	0.000	0.000	0.000
102	C	103	ARG	1	0.817	0.896	43.045	0.021	0.021	0.000	0.000	0.000	0.000
103	C	104	LEU	0	-0.023	-0.006	45.528	0.003	0.003	0.000	0.000	0.000	0.000
104	C	105	VAL	0	0.006	-0.003	44.416	0.002	0.002	0.000	0.000	0.000	0.000
105	C	106	GLU	-1	-0.787	-0.878	44.135	-0.014	-0.014	0.000	0.000	0.000	0.000
106	C	107	GLU	-1	-0.765	-0.855	47.229	-0.009	-0.009	0.000	0.000	0.000	0.000
107	C	108	THR	0	-0.097	-0.057	49.540	0.001	0.001	0.000	0.000	0.000	0.000
108	C	109	GLY	0	-0.018	-0.006	50.801	0.000	0.000	0.000	0.000	0.000	0.000
109	C	110	ASN	0	0.001	0.007	51.695	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.060	0.018	54.853	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.779	-0.874	58.077	-0.011	-0.011	0.000	0.000	0.000	0.000
112	C	113	ASN	0	-0.063	-0.032	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.001	-0.002	54.148	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	115	ASN	0	0.011	-0.006	56.149	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.043	-0.017	58.095	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.029	-0.034	52.353	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	118	LYS	1	0.794	0.902	56.415	0.018	0.018	0.000	0.000	0.000	0.000
118	C	119	SER	0	0.005	-0.008	58.234	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.884	0.946	57.952	0.021	0.021	0.000	0.000	0.000	0.000
120	C	121	ILE	0	-0.014	-0.011	52.034	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.083	0.042	56.691	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	123	SER	0	-0.042	-0.009	59.347	0.000	0.000	0.000	0.000	0.000	0.000
123	C	124	HIS	0	-0.044	-0.039	53.314	0.000	0.000	0.000	0.000	0.000	0.000
124	C	125	PRO	0	0.043	0.005	55.514	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	LEU	0	-0.005	0.002	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	ILE	0	0.026	0.020	52.990	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	128	GLN	0	-0.035	-0.019	55.357	0.000	0.000	0.000	0.000	0.000	0.000
128	C	129	ALA	0	-0.005	0.004	55.084	0.000	0.000	0.000	0.000	0.000	0.000
129	C	130	TYR	0	-0.023	-0.046	47.915	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.029	0.033	54.874	0.000	0.000	0.000	0.000	0.000	0.000
131	C	132	LEU	0	-0.041	-0.032	52.460	0.001	0.001	0.000	0.000	0.000	0.000
132	C	133	PRO	0	0.022	-0.004	56.384	0.001	0.001	0.000	0.000	0.000	0.000
133	C	134	LEU	0	-0.079	-0.027	55.473	0.001	0.001	0.000	0.000	0.000	0.000
134	C	135	ASP	-1	-0.812	-0.894	57.575	-0.019	-0.019	0.000	0.000	0.000	0.000
135	C	136	ASP	-1	-0.721	-0.861	54.076	-0.024	-0.024	0.000	0.000	0.000	0.000
136	C	137	ALA	0	0.036	0.020	52.452	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.840	0.921	49.319	0.021	0.021	0.000	0.000	0.000	0.000
138	C	139	SER	0	0.020	-0.007	50.695	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	140	VAL	0	0.027	0.014	52.835	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.884	0.927	47.410	0.021	0.021	0.000	0.000	0.000	0.000
141	C	142	LEU	0	0.009	0.000	47.252	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.008	0.003	49.223	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	144	ILE	0	-0.032	-0.012	46.869	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	145	MET	0	-0.013	0.005	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	146	LEU	0	0.027	0.029	45.597	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	147	GLY	0	0.013	0.015	46.229	0.001	0.001	0.000	0.000	0.000	0.000
147	C	148	GLY	0	-0.008	-0.003	43.545	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	149	SER	0	-0.019	-0.011	37.299	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.039	0.008	38.157	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	151	PRO	0	0.017	0.005	33.932	0.003	0.003	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.043	-0.005	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	153	ILE	0	0.017	0.000	34.900	0.004	0.004	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.022	0.014	34.999	0.006	0.006	0.000	0.000	0.000	0.000
154	C	155	SER	0	0.014	0.013	30.615	0.003	0.003	0.000	0.000	0.000	0.000
155	C	156	VAL	0	-0.004	-0.004	33.096	0.006	0.006	0.000	0.000	0.000	0.000
156	C	157	ASP	-1	-0.758	-0.862	33.737	-0.031	-0.031	0.000	0.000	0.000	0.000
157	C	158	SER	0	-0.057	-0.030	36.409	0.003	0.003	0.000	0.000	0.000	0.000
158	C	159	PHE	0	0.051	0.015	38.328	0.000	0.000	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.767	-0.852	35.327	-0.046	-0.046	0.000	0.000	0.000	0.000
160	C	161	MET	0	0.007	0.001	37.973	-0.006	-0.006	0.000	0.000	0.000	0.000
161	C	162	ILE	0	0.014	0.012	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.038	-0.032	38.666	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	164	VAL	0	0.016	0.000	37.801	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	165	VAL	0	-0.007	0.012	39.896	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	166	LEU	0	0.011	0.007	43.637	0.000	0.000	0.000	0.000	0.000	0.000
166	C	167	ALA	0	-0.038	-0.020	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.010	0.002	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	169	TYR	0	0.002	-0.008	43.487	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	170	GLN	0	0.017	0.003	43.949	0.003	0.003	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.827	-0.891	42.770	-0.094	-0.094	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.019	-0.011	44.863	0.000	0.000	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.859	0.926	47.759	0.057	0.057	0.000	0.000	0.000	0.000
173	C	174	TYR	0	0.005	0.009	46.977	0.002	0.002	0.000	0.000	0.000	0.000
174	C	175	LYS	1	0.863	0.926	48.939	0.067	0.067	0.000	0.000	0.000	0.000
175	C	176	ASP	-1	-0.795	-0.893	52.200	-0.056	-0.056	0.000	0.000	0.000	0.000
176	C	177	LEU	0	-0.031	-0.010	49.254	0.002	0.002	0.000	0.000	0.000	0.000
177	C	178	GLY	0	-0.032	-0.001	52.126	0.000	0.000	0.000	0.000	0.000	0.000
178	C	179	ILE	0	-0.046	-0.019	45.824	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	180	ASP	-1	-0.799	-0.903	48.297	-0.090	-0.090	0.000	0.000	0.000	0.000
180	C	181	PRO	0	0.030	0.009	44.609	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	182	LYS	1	0.912	0.961	43.377	0.086	0.086	0.000	0.000	0.000	0.000
182	C	183	LYS	1	0.831	0.906	43.736	0.083	0.083	0.000	0.000	0.000	0.000
183	C	184	TYR	0	-0.052	-0.032	40.900	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	185	ASP	-1	-0.787	-0.874	38.877	-0.122	-0.122	0.000	0.000	0.000	0.000
185	C	186	THR	0	-0.026	-0.049	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	187	LYS	1	0.916	0.961	38.518	0.099	0.099	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.805	-0.879	34.112	-0.159	-0.159	0.000	0.000	0.000	0.000
188	C	189	ALA	0	-0.008	-0.006	35.036	-0.004	-0.004	0.000	0.000	0.000	0.000
189	C	190	LEU	0	0.002	-0.007	36.410	0.001	0.001	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.064	0.037	33.865	0.001	0.001	0.000	0.000	0.000	0.000
191	C	192	LYS	1	0.795	0.890	31.667	0.151	0.151	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.028	-0.012	32.066	0.000	0.000	0.000	0.000	0.000	0.000
193	C	194	CYS	0	-0.028	-0.020	33.202	0.006	0.006	0.000	0.000	0.000	0.000
194	C	195	THR	0	-0.002	-0.009	27.144	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	196	VAL	0	-0.034	-0.002	28.334	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.057	-0.029	29.623	0.007	0.007	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.955	0.979	24.503	0.172	0.172	0.000	0.000	0.000	0.000
198	C	199	SER	0	-0.043	-0.030	25.358	-0.018	-0.018	0.000	0.000	0.000	0.000
199	C	200	LYS	1	0.727	0.867	25.640	0.062	0.062	0.000	0.000	0.000	0.000
200	C	201	ALA	0	0.024	0.016	27.227	-0.007	-0.007	0.000	0.000	0.000	0.000
201	C	202	PHE	0	-0.045	-0.035	28.672	0.011	0.011	0.000	0.000	0.000	0.000
202	C	203	GLU	-1	-0.865	-0.937	32.001	-0.044	-0.044	0.000	0.000	0.000	0.000
203	C	204	MET	0	-0.085	-0.041	34.437	0.005	0.005	0.000	0.000	0.000	0.000
204	C	205	ASN	0	0.083	0.040	37.422	0.000	0.000	0.000	0.000	0.000	0.000
205	C	206	GLU	-1	-0.871	-0.946	39.596	-0.022	-0.022	0.000	0.000	0.000	0.000
206	C	207	ASP	-1	-0.873	-0.927	42.759	-0.014	-0.014	0.000	0.000	0.000	0.000
207	C	208	GLN	0	0.027	0.003	38.699	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	209	VAL	0	0.008	0.003	41.367	-0.003	-0.003	0.000	0.000	0.000	0.000
209	C	210	LYS	1	0.898	0.945	43.629	0.017	0.017	0.000	0.000	0.000	0.000
210	C	211	LYS	1	0.842	0.910	40.899	0.033	0.033	0.000	0.000	0.000	0.000
211	C	212	GLY	0	-0.015	-0.016	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	213	LYS	1	0.983	0.980	45.143	0.036	0.036	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.812	-0.884	48.315	-0.022	-0.022	0.000	0.000	0.000	0.000
214	C	215	TYR	0	-0.021	-0.015	45.410	0.001	0.001	0.000	0.000	0.000	0.000
215	C	216	ALA	0	0.030	0.006	47.517	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	217	ALA	0	0.002	0.020	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	218	ILE	0	0.002	0.004	51.987	0.000	0.000	0.000	0.000	0.000	0.000
218	C	219	LEU	0	-0.024	-0.005	47.824	0.000	0.000	0.000	0.000	0.000	0.000
219	C	220	SER	0	-0.029	-0.013	52.211	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.064	-0.030	54.221	0.001	0.001	0.000	0.000	0.000	0.000
221	C	222	SER	0	-0.072	-0.033	54.191	0.000	0.000	0.000	0.000	0.000	0.000
222	C	223	ASN	0	-0.021	-0.014	56.663	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	224	PRO	0	-0.024	0.000	54.016	0.001	0.001	0.000	0.000	0.000	0.000
224	C	225	ASN	0	0.017	-0.001	56.530	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	226	ALA	0	0.015	0.007	55.215	0.001	0.001	0.000	0.000	0.000	0.000
226	C	227	LYS	1	0.791	0.882	57.339	0.042	0.042	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.040	0.048	59.032	0.001	0.001	0.000	0.000	0.000	0.000
228	C	229	SER	0	-0.024	-0.013	60.017	0.002	0.002	0.000	0.000	0.000	0.000
229	C	230	VAL	0	0.122	0.047	61.710	0.000	0.000	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.009	0.006	64.062	0.001	0.001	0.000	0.000	0.000	0.000
231	C	232	MET	0	-0.042	-0.028	58.256	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	233	GLU	-1	-0.809	-0.920	63.603	-0.043	-0.043	0.000	0.000	0.000	0.000
233	C	234	HIS	0	-0.008	0.017	65.984	0.001	0.001	0.000	0.000	0.000	0.000
234	C	235	TYR	0	0.034	0.024	66.864	0.001	0.001	0.000	0.000	0.000	0.000
235	C	236	SER	0	-0.021	-0.015	65.089	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	237	GLU	-1	-0.843	-0.918	65.718	-0.043	-0.043	0.000	0.000	0.000	0.000
237	C	238	THR	0	0.042	-0.002	67.982	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	239	LEU	0	-0.020	-0.009	62.627	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	240	ASN	0	-0.017	-0.015	62.401	-0.004	-0.004	0.000	0.000	0.000	0.000
240	C	241	LYS	1	0.908	0.957	63.345	0.042	0.042	0.000	0.000	0.000	0.000
241	C	242	PHE	0	0.044	0.014	62.931	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	243	TYR	0	-0.006	-0.018	56.275	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	244	GLU	-1	-0.798	-0.867	59.256	-0.059	-0.059	0.000	0.000	0.000	0.000
244	C	245	MET	0	-0.024	0.001	60.915	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.026	-0.002	56.906	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	247	GLY	0	0.035	0.021	56.219	-0.003	-0.003	0.000	0.000	0.000	0.000
247	C	248	VAL	0	-0.074	-0.036	54.680	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	249	LYS	1	0.856	0.904	56.872	0.060	0.060	0.000	0.000	0.000	0.000
249	C	250	LYS	1	0.811	0.911	58.073	0.058	0.058	0.000	0.000	0.000	0.000
250	C	251	GLN	0	-0.018	0.000	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	252	ALA	0	0.041	0.017	60.107	0.002	0.002	0.000	0.000	0.000	0.000
252	C	253	LYS	1	0.964	0.984	62.201	0.040	0.040	0.000	0.000	0.000	0.000
253	C	254	LEU	0	-0.009	0.001	62.801	0.002	0.002	0.000	0.000	0.000	0.000
254	C	255	ALA	0	0.010	-0.005	65.023	0.000	0.000	0.000	0.000	0.000	0.000
255	C	256	GLU	-1	-0.947	-0.982	61.735	-0.044	-0.044	0.000	0.000	0.000	0.000
256	C	257	LEU	0	-0.004	0.024	66.465	0.001	0.001	0.000	0.000	0.000	0.000
257	C	258	ALA	0	-0.023	-0.009	67.664	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)