FMO DATABASE

FMODB ID: 2JQZR

Calculation Name: 1URP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1URP

Chain ID: C

ChEMBL ID:

UniProt ID: P02925

Base Structure: X-ray

Registration Date: 2023-09-20

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3268713.275475
FMO2-HF: Nuclear repulsion	3169848.0314
FMO2-HF: Total energy	-98865.244075
FMO2-MP2: Total energy	-99157.803098

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:1:LYS)

Summations of interaction energy for fragment #1(C:1: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.
-87.135	-78.607	4.214	-5.112	-7.63	-0.047

Interaction energy analysis for fragmet #1(C:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.931 / q_NPA : 0.982

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	3	THR	0	-0.079	-0.050	3.636	-7.321	-5.038	0.009	-1.098	-1.194	0.003
4	C	4	ILE	0	0.004	0.023	5.758	3.848	3.848	0.000	0.000	0.000	0.000
5	C	5	ALA	0	-0.004	0.005	8.795	-1.253	-1.253	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.009	-0.007	11.423	0.915	0.915	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.005	0.011	14.190	0.108	0.108	0.000	0.000	0.000	0.000
8	C	8	VAL	0	-0.016	-0.012	17.508	0.484	0.484	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.015	0.008	19.648	0.538	0.538	0.000	0.000	0.000	0.000
10	C	10	THR	0	0.004	-0.014	22.879	0.548	0.548	0.000	0.000	0.000	0.000
11	C	11	LEU	0	0.030	0.008	17.852	-0.523	-0.523	0.000	0.000	0.000	0.000
12	C	12	ASN	0	-0.022	-0.016	22.264	0.214	0.214	0.000	0.000	0.000	0.000
13	C	13	ASN	0	0.001	0.011	24.980	0.398	0.398	0.000	0.000	0.000	0.000
14	C	14	PRO	0	0.079	0.026	24.250	-0.587	-0.587	0.000	0.000	0.000	0.000
15	C	15	PHE	0	0.026	0.021	23.458	-0.632	-0.632	0.000	0.000	0.000	0.000
16	C	16	PHE	0	0.027	-0.004	21.840	-0.419	-0.419	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.006	0.011	19.386	-0.897	-0.897	0.000	0.000	0.000	0.000
18	C	18	SER	0	0.025	0.011	18.550	-0.877	-0.877	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.026	0.005	17.446	-0.825	-0.825	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.930	0.965	14.296	18.477	18.477	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.915	-0.965	14.098	-20.306	-20.306	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.017	-0.016	13.934	-1.410	-1.410	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.001	0.005	12.903	-1.012	-1.012	0.000	0.000	0.000	0.000
24	C	24	GLN	0	-0.035	-0.022	7.334	0.507	0.507	0.000	0.000	0.000	0.000
25	C	25	LYS	1	0.957	0.974	9.127	17.021	17.021	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.906	-0.955	9.841	-25.450	-25.450	0.000	0.000	0.000	0.000
27	C	27	ALA	0	0.011	0.004	7.007	-1.369	-1.369	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.891	-0.943	5.087	-48.983	-48.983	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.847	0.930	5.668	19.527	19.527	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.038	-0.019	7.963	0.667	0.667	0.000	0.000	0.000	0.000
31	C	31	GLY	0	-0.033	0.004	3.572	0.445	0.630	0.001	-0.049	-0.136	0.000
32	C	32	TYR	0	-0.060	-0.064	2.759	-13.583	-10.772	0.473	-1.539	-1.745	-0.017
33	C	33	ASN	0	-0.027	-0.025	2.387	-25.773	-22.607	3.725	-2.400	-4.492	-0.033
34	C	34	LEU	0	0.001	-0.001	3.928	5.772	5.855	0.006	-0.026	-0.063	0.000
35	C	35	VAL	0	-0.026	-0.009	7.677	0.905	0.905	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.006	-0.003	9.920	1.257	1.257	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.031	-0.015	13.397	0.496	0.496	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.807	-0.907	16.607	-13.765	-13.765	0.000	0.000	0.000	0.000
39	C	39	SER	0	0.034	0.011	20.019	0.172	0.172	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.064	-0.038	22.959	0.687	0.687	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.012	-0.021	25.555	0.411	0.411	0.000	0.000	0.000	0.000
42	C	42	ASN	0	0.008	0.011	26.778	0.555	0.555	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.083	0.036	26.787	-0.399	-0.399	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.026	0.023	27.001	-0.247	-0.247	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.889	0.949	23.211	11.921	11.921	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.789	-0.892	22.541	-12.900	-12.900	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.022	-0.010	22.284	-0.489	-0.489	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.004	-0.001	23.231	-0.247	-0.247	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.018	-0.018	18.674	-0.426	-0.426	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.014	-0.008	18.305	-0.788	-0.788	0.000	0.000	0.000	0.000
51	C	51	GLN	0	-0.008	-0.010	18.751	-0.362	-0.362	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.871	-0.928	17.422	-15.726	-15.726	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.044	-0.031	12.915	-0.828	-0.828	0.000	0.000	0.000	0.000
54	C	54	THR	0	-0.066	-0.036	14.495	-0.489	-0.489	0.000	0.000	0.000	0.000
55	C	55	VAL	0	0.002	0.003	16.210	-0.260	-0.260	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.855	0.941	12.307	19.721	19.721	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.006	0.016	11.419	-1.385	-1.385	0.000	0.000	0.000	0.000
58	C	58	THR	0	-0.046	-0.032	10.214	-1.951	-1.951	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.958	0.988	6.873	27.640	27.640	0.000	0.000	0.000	0.000
60	C	60	ILE	0	0.026	-0.001	11.033	1.487	1.487	0.000	0.000	0.000	0.000
61	C	61	LEU	0	-0.018	-0.006	12.700	-1.115	-1.115	0.000	0.000	0.000	0.000
62	C	62	LEU	0	-0.003	0.009	13.379	1.029	1.029	0.000	0.000	0.000	0.000
63	C	63	ILE	0	0.016	-0.009	16.120	-0.152	-0.152	0.000	0.000	0.000	0.000
64	C	64	ASN	0	0.022	0.011	19.222	0.403	0.403	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.004	0.001	21.675	0.073	0.073	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.062	-0.026	24.692	0.330	0.330	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.850	-0.922	26.978	-9.413	-9.413	0.000	0.000	0.000	0.000
68	C	68	SER	0	-0.037	-0.035	28.988	-0.176	-0.176	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.867	-0.936	30.099	-9.213	-9.213	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.068	-0.037	30.093	0.012	0.012	0.000	0.000	0.000	0.000
71	C	71	VAL	0	-0.008	0.014	24.510	-0.108	-0.108	0.000	0.000	0.000	0.000
72	C	72	GLY	0	0.002	-0.001	26.585	-0.270	-0.270	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.030	-0.036	27.753	-0.107	-0.107	0.000	0.000	0.000	0.000
74	C	74	ALA	0	0.043	0.022	23.351	-0.132	-0.132	0.000	0.000	0.000	0.000
75	C	75	VAL	0	0.008	0.010	22.993	-0.451	-0.451	0.000	0.000	0.000	0.000
76	C	76	LYS	1	0.959	0.975	23.529	9.662	9.662	0.000	0.000	0.000	0.000
77	C	77	MET	0	-0.030	-0.004	22.550	0.091	0.091	0.000	0.000	0.000	0.000
78	C	78	ALA	0	0.047	0.029	19.300	-0.201	-0.201	0.000	0.000	0.000	0.000
79	C	79	ASN	0	-0.024	-0.020	20.414	0.250	0.250	0.000	0.000	0.000	0.000
80	C	80	GLN	0	-0.022	-0.007	22.973	-0.081	-0.081	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.026	0.000	18.864	0.161	0.161	0.000	0.000	0.000	0.000
82	C	82	ASN	0	-0.043	-0.025	18.502	-0.583	-0.583	0.000	0.000	0.000	0.000
83	C	83	ILE	0	-0.040	0.006	14.534	-0.579	-0.579	0.000	0.000	0.000	0.000
84	C	84	PRO	0	0.006	0.004	15.351	0.641	0.641	0.000	0.000	0.000	0.000
85	C	85	VAL	0	0.028	0.019	16.959	-0.785	-0.785	0.000	0.000	0.000	0.000
86	C	86	ILE	0	0.004	0.014	15.769	0.492	0.492	0.000	0.000	0.000	0.000
87	C	87	THR	0	-0.021	-0.032	19.208	-0.326	-0.326	0.000	0.000	0.000	0.000
88	C	88	LEU	0	-0.003	0.002	17.108	-0.145	-0.145	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.904	-0.963	21.794	-11.853	-11.853	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.866	0.921	25.021	11.956	11.956	0.000	0.000	0.000	0.000
91	C	91	GLN	0	0.005	-0.008	25.742	-0.334	-0.334	0.000	0.000	0.000	0.000
92	C	92	ALA	0	0.069	0.043	25.841	0.138	0.138	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.062	-0.019	27.830	0.007	0.007	0.000	0.000	0.000	0.000
94	C	94	LYS	1	0.901	0.941	30.374	9.255	9.255	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.014	-0.003	27.196	-0.239	-0.239	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.969	-0.989	25.095	-11.033	-11.033	0.000	0.000	0.000	0.000
97	C	97	VAL	0	-0.005	0.003	22.575	-0.522	-0.522	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.031	-0.017	19.850	0.358	0.358	0.000	0.000	0.000	0.000
99	C	99	SER	0	-0.030	-0.034	20.431	0.170	0.170	0.000	0.000	0.000	0.000
100	C	100	HIS	0	0.025	0.047	21.794	-0.544	-0.544	0.000	0.000	0.000	0.000
101	C	101	ILE	0	-0.005	0.003	18.984	0.302	0.302	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.021	0.002	22.786	-0.134	-0.134	0.000	0.000	0.000	0.000
103	C	103	SER	0	0.053	0.007	25.520	-0.297	-0.297	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.856	-0.932	27.586	-10.057	-10.057	0.000	0.000	0.000	0.000
105	C	105	ASN	0	0.025	0.012	30.291	0.373	0.373	0.000	0.000	0.000	0.000
106	C	106	VAL	0	0.020	0.033	33.198	0.299	0.299	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.022	0.023	31.549	0.355	0.355	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.026	-0.009	33.836	0.218	0.218	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.014	0.001	35.057	0.220	0.220	0.000	0.000	0.000	0.000
110	C	110	LYS	1	0.893	0.955	38.041	8.338	8.338	0.000	0.000	0.000	0.000
111	C	111	ILE	0	-0.011	-0.010	34.316	0.232	0.232	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.009	-0.002	38.563	0.197	0.197	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.038	0.011	40.541	0.213	0.213	0.000	0.000	0.000	0.000
114	C	114	ASP	-1	-0.817	-0.906	41.007	-7.647	-7.647	0.000	0.000	0.000	0.000
115	C	115	TYR	0	-0.063	-0.029	41.421	0.193	0.193	0.000	0.000	0.000	0.000
116	C	116	ILE	0	0.059	0.012	43.438	0.160	0.160	0.000	0.000	0.000	0.000
117	C	117	ALA	0	0.020	0.027	46.422	0.178	0.178	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.881	0.956	42.932	7.600	7.600	0.000	0.000	0.000	0.000
119	C	119	LYS	1	0.855	0.923	45.963	7.050	7.050	0.000	0.000	0.000	0.000
120	C	120	ALA	0	0.009	0.002	49.051	0.123	0.123	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.014	0.005	50.768	0.153	0.153	0.000	0.000	0.000	0.000
122	C	122	GLU	-1	-0.867	-0.956	50.298	-6.676	-6.676	0.000	0.000	0.000	0.000
123	C	123	GLY	0	-0.041	-0.017	52.702	0.122	0.122	0.000	0.000	0.000	0.000
124	C	124	ALA	0	-0.056	-0.009	51.641	0.101	0.101	0.000	0.000	0.000	0.000
125	C	125	LYS	1	0.863	0.903	53.408	5.422	5.422	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.012	-0.005	49.158	-0.034	-0.034	0.000	0.000	0.000	0.000
127	C	127	ILE	0	0.023	0.008	49.869	0.071	0.071	0.000	0.000	0.000	0.000
128	C	128	GLU	-1	-0.855	-0.931	43.649	-7.492	-7.492	0.000	0.000	0.000	0.000
129	C	129	LEU	0	-0.018	-0.018	45.286	0.102	0.102	0.000	0.000	0.000	0.000
130	C	130	GLN	0	0.014	-0.021	43.095	-0.226	-0.226	0.000	0.000	0.000	0.000
131	C	131	GLY	0	0.044	0.006	40.156	0.078	0.078	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.028	-0.004	38.635	0.148	0.148	0.000	0.000	0.000	0.000
133	C	133	ALA	0	0.052	0.028	40.483	-0.168	-0.168	0.000	0.000	0.000	0.000
134	C	134	GLY	0	-0.003	-0.003	40.447	-0.008	-0.008	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.022	-0.012	35.944	-0.262	-0.262	0.000	0.000	0.000	0.000
136	C	136	SER	0	-0.002	-0.015	31.747	0.173	0.173	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.035	0.024	33.400	0.052	0.052	0.000	0.000	0.000	0.000
138	C	138	ALA	0	0.040	0.023	34.904	0.074	0.074	0.000	0.000	0.000	0.000
139	C	139	ARG	1	0.924	0.970	34.209	9.008	9.008	0.000	0.000	0.000	0.000
140	C	140	GLU	-1	-0.878	-0.957	32.354	-9.883	-9.883	0.000	0.000	0.000	0.000
141	C	141	ARG	1	0.815	0.891	32.474	9.516	9.516	0.000	0.000	0.000	0.000
142	C	142	GLY	0	0.031	0.024	37.846	0.142	0.142	0.000	0.000	0.000	0.000
143	C	143	GLU	-1	-0.964	-0.989	37.727	-8.336	-8.336	0.000	0.000	0.000	0.000
144	C	144	GLY	0	0.044	0.011	38.652	0.104	0.104	0.000	0.000	0.000	0.000
145	C	145	PHE	0	-0.009	-0.009	39.403	0.138	0.138	0.000	0.000	0.000	0.000
146	C	146	GLN	0	0.013	0.002	42.427	0.282	0.282	0.000	0.000	0.000	0.000
147	C	147	GLN	0	-0.025	-0.005	38.180	0.111	0.111	0.000	0.000	0.000	0.000
148	C	148	ALA	0	-0.040	-0.007	42.960	0.129	0.129	0.000	0.000	0.000	0.000
149	C	149	VAL	0	-0.008	0.003	44.611	0.167	0.167	0.000	0.000	0.000	0.000
150	C	150	ALA	0	0.010	0.008	46.810	0.178	0.178	0.000	0.000	0.000	0.000
151	C	151	ALA	0	-0.069	-0.032	45.624	0.136	0.136	0.000	0.000	0.000	0.000
152	C	152	HIS	1	0.779	0.873	44.582	7.167	7.167	0.000	0.000	0.000	0.000
153	C	153	LYS	1	0.953	0.977	49.456	6.271	6.271	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.029	0.002	46.389	0.098	0.098	0.000	0.000	0.000	0.000
155	C	155	ASN	0	0.003	0.005	51.758	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	156	VAL	0	0.003	-0.011	49.635	-0.024	-0.024	0.000	0.000	0.000	0.000
157	C	157	LEU	0	-0.010	0.014	52.556	0.052	0.052	0.000	0.000	0.000	0.000
158	C	158	ALA	0	-0.008	-0.008	53.073	0.081	0.081	0.000	0.000	0.000	0.000
159	C	159	SER	0	0.000	-0.006	47.505	-0.131	-0.131	0.000	0.000	0.000	0.000
160	C	160	GLN	0	0.003	-0.005	48.908	0.082	0.082	0.000	0.000	0.000	0.000
161	C	161	PRO	0	0.000	0.038	45.769	-0.105	-0.105	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.032	0.002	45.037	0.148	0.148	0.000	0.000	0.000	0.000
163	C	163	ASP	-1	-0.890	-0.965	42.742	-7.225	-7.225	0.000	0.000	0.000	0.000
164	C	164	PHE	0	-0.035	-0.046	37.317	-0.152	-0.152	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.795	-0.889	40.109	-7.432	-7.432	0.000	0.000	0.000	0.000
166	C	166	ARG	1	0.846	0.932	40.765	7.853	7.853	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.003	-0.001	44.461	0.175	0.175	0.000	0.000	0.000	0.000
168	C	168	LYS	1	0.895	0.939	45.530	7.179	7.179	0.000	0.000	0.000	0.000
169	C	169	GLY	0	0.029	0.015	46.316	0.111	0.111	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.045	-0.005	47.170	0.104	0.104	0.000	0.000	0.000	0.000
171	C	171	ASN	0	-0.026	-0.025	50.004	0.206	0.206	0.000	0.000	0.000	0.000
172	C	172	VAL	0	-0.008	-0.004	49.376	0.140	0.140	0.000	0.000	0.000	0.000
173	C	173	MET	0	0.033	0.028	50.081	0.052	0.052	0.000	0.000	0.000	0.000
174	C	174	GLN	0	0.004	-0.007	52.005	0.130	0.130	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.029	-0.012	55.065	0.198	0.198	0.000	0.000	0.000	0.000
176	C	176	LEU	0	-0.004	-0.012	51.573	0.093	0.093	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.015	-0.008	54.919	0.065	0.065	0.000	0.000	0.000	0.000
178	C	178	THR	0	-0.094	-0.035	56.859	0.113	0.113	0.000	0.000	0.000	0.000
179	C	179	ALA	0	-0.008	0.004	58.601	0.094	0.094	0.000	0.000	0.000	0.000
180	C	180	HIS	0	-0.013	-0.002	56.618	0.082	0.082	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.050	0.033	57.753	-0.101	-0.101	0.000	0.000	0.000	0.000
182	C	182	ASP	-1	-0.864	-0.922	59.484	-5.495	-5.495	0.000	0.000	0.000	0.000
183	C	183	VAL	0	-0.007	-0.006	52.963	-0.048	-0.048	0.000	0.000	0.000	0.000
184	C	184	GLN	0	0.001	0.000	53.958	0.031	0.031	0.000	0.000	0.000	0.000
185	C	185	ALA	0	-0.031	-0.017	48.749	-0.070	-0.070	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.010	0.002	46.642	0.049	0.049	0.000	0.000	0.000	0.000
187	C	187	PHE	0	-0.005	0.004	39.246	-0.162	-0.162	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.011	0.011	42.893	0.103	0.103	0.000	0.000	0.000	0.000
189	C	189	GLN	0	0.006	-0.002	39.079	-0.290	-0.290	0.000	0.000	0.000	0.000
190	C	190	ASN	0	0.030	0.013	37.003	-0.062	-0.062	0.000	0.000	0.000	0.000
191	C	191	ASP	-1	-0.678	-0.817	36.220	-8.625	-8.625	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.840	-0.903	38.370	-7.876	-7.876	0.000	0.000	0.000	0.000
193	C	193	MET	0	-0.016	0.030	40.818	0.283	0.283	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.023	0.015	42.048	0.218	0.218	0.000	0.000	0.000	0.000
195	C	195	LEU	0	-0.022	-0.017	40.433	0.225	0.225	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.003	-0.010	44.437	0.187	0.187	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.025	-0.011	46.575	0.192	0.192	0.000	0.000	0.000	0.000
198	C	198	LEU	0	0.003	0.000	45.307	0.153	0.153	0.000	0.000	0.000	0.000
199	C	199	ARG	1	0.868	0.955	48.656	6.568	6.568	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.038	0.001	50.524	0.148	0.148	0.000	0.000	0.000	0.000
201	C	201	LEU	0	0.006	0.004	50.411	0.138	0.138	0.000	0.000	0.000	0.000
202	C	202	GLN	0	-0.057	-0.025	52.291	0.017	0.017	0.000	0.000	0.000	0.000
203	C	203	THR	0	-0.062	-0.030	54.264	0.117	0.117	0.000	0.000	0.000	0.000
204	C	204	ALA	0	-0.021	-0.001	56.671	0.116	0.116	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.030	-0.003	57.757	0.091	0.091	0.000	0.000	0.000	0.000
206	C	206	LYS	1	0.896	0.944	56.092	5.677	5.677	0.000	0.000	0.000	0.000
207	C	207	SER	0	-0.005	-0.021	52.775	-0.093	-0.093	0.000	0.000	0.000	0.000
208	C	208	ASP	-1	-0.932	-0.962	52.651	-5.857	-5.857	0.000	0.000	0.000	0.000
209	C	209	VAL	0	-0.025	0.006	51.396	-0.028	-0.028	0.000	0.000	0.000	0.000
210	C	210	MET	0	-0.043	-0.008	47.020	-0.164	-0.164	0.000	0.000	0.000	0.000
211	C	211	VAL	0	0.041	0.013	44.632	0.003	0.003	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.040	-0.021	40.874	-0.093	-0.093	0.000	0.000	0.000	0.000
213	C	213	GLY	0	0.027	0.006	40.121	0.074	0.074	0.000	0.000	0.000	0.000
214	C	214	PHE	0	-0.030	-0.036	32.651	-0.062	-0.062	0.000	0.000	0.000	0.000
215	C	215	ASP	-1	-0.862	-0.947	32.688	-9.533	-9.533	0.000	0.000	0.000	0.000
216	C	216	GLY	0	-0.018	0.001	31.684	-0.379	-0.379	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.029	-0.008	32.326	-0.154	-0.154	0.000	0.000	0.000	0.000
218	C	218	PRO	0	0.037	0.012	32.314	0.187	0.187	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.870	-0.940	34.728	-8.118	-8.118	0.000	0.000	0.000	0.000
220	C	220	GLY	0	-0.011	-0.006	37.207	0.255	0.255	0.000	0.000	0.000	0.000
221	C	221	GLU	-1	-0.883	-0.966	32.326	-9.797	-9.797	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.925	0.972	36.902	8.080	8.080	0.000	0.000	0.000	0.000
223	C	223	ALA	0	-0.028	-0.018	39.206	0.230	0.230	0.000	0.000	0.000	0.000
224	C	224	VAL	0	0.008	0.023	38.929	0.216	0.216	0.000	0.000	0.000	0.000
225	C	225	ASN	0	-0.038	-0.022	36.912	0.144	0.144	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.931	-0.975	41.141	-7.326	-7.326	0.000	0.000	0.000	0.000
227	C	227	GLY	0	-0.078	-0.029	44.164	0.196	0.196	0.000	0.000	0.000	0.000
228	C	228	LYS	1	0.865	0.945	44.653	7.322	7.322	0.000	0.000	0.000	0.000
229	C	229	LEU	0	-0.006	-0.006	40.784	0.101	0.101	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.005	0.008	43.403	-0.084	-0.084	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.024	-0.024	39.885	-0.084	-0.084	0.000	0.000	0.000	0.000
232	C	232	THR	0	-0.003	-0.020	35.569	0.018	0.018	0.000	0.000	0.000	0.000
233	C	233	ILE	0	-0.006	0.015	33.094	-0.046	-0.046	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.034	0.020	30.404	-0.061	-0.061	0.000	0.000	0.000	0.000
235	C	235	GLN	0	0.019	0.033	27.595	-0.460	-0.460	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.011	-0.009	24.019	-0.046	-0.046	0.000	0.000	0.000	0.000
237	C	237	PRO	0	0.031	0.016	22.235	-0.530	-0.530	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.915	-0.968	18.611	-16.560	-16.560	0.000	0.000	0.000	0.000
239	C	239	GLN	0	0.034	0.013	18.212	-1.488	-1.488	0.000	0.000	0.000	0.000
240	C	240	ILE	0	-0.036	-0.002	19.549	-0.443	-0.443	0.000	0.000	0.000	0.000
241	C	241	GLY	0	0.019	0.012	16.789	-0.350	-0.350	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.013	0.006	14.653	-1.207	-1.207	0.000	0.000	0.000	0.000
243	C	243	LYS	1	0.887	0.941	15.279	15.400	15.400	0.000	0.000	0.000	0.000
244	C	244	GLY	0	0.031	0.006	16.669	0.028	0.028	0.000	0.000	0.000	0.000
245	C	245	VAL	0	-0.005	0.002	10.205	-0.251	-0.251	0.000	0.000	0.000	0.000
246	C	246	GLU	-1	-0.811	-0.898	12.165	-18.822	-18.822	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.043	-0.030	13.948	0.562	0.562	0.000	0.000	0.000	0.000
248	C	248	ALA	0	0.010	-0.006	12.052	0.503	0.503	0.000	0.000	0.000	0.000
249	C	249	ASP	-1	-0.764	-0.850	10.052	-27.423	-27.423	0.000	0.000	0.000	0.000
250	C	250	LYS	1	0.885	0.938	11.634	17.377	17.377	0.000	0.000	0.000	0.000
251	C	251	VAL	0	-0.024	-0.010	15.072	0.601	0.601	0.000	0.000	0.000	0.000
252	C	252	LEU	0	-0.022	-0.018	8.746	0.633	0.633	0.000	0.000	0.000	0.000
253	C	253	LYS	1	0.787	0.897	10.141	25.920	25.920	0.000	0.000	0.000	0.000
254	C	254	GLY	0	-0.019	-0.001	13.133	0.940	0.940	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.960	-0.965	16.178	-14.491	-14.491	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.915	0.946	18.643	12.071	12.071	0.000	0.000	0.000	0.000
257	C	257	VAL	0	-0.016	0.006	18.371	0.051	0.051	0.000	0.000	0.000	0.000
258	C	258	GLN	0	-0.040	-0.034	21.641	0.586	0.586	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.058	0.031	23.459	-0.399	-0.399	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.940	0.969	25.188	10.420	10.420	0.000	0.000	0.000	0.000
261	C	261	TYR	0	0.003	0.012	21.022	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	262	PRO	0	-0.012	0.000	24.203	-0.402	-0.402	0.000	0.000	0.000	0.000
263	C	263	VAL	0	-0.013	-0.002	22.636	-0.123	-0.123	0.000	0.000	0.000	0.000
264	C	264	ASP	-1	-0.836	-0.911	25.520	-10.688	-10.688	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.067	-0.047	27.083	-0.306	-0.306	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.941	0.985	29.113	10.964	10.964	0.000	0.000	0.000	0.000
267	C	267	LEU	0	0.011	0.016	31.741	0.130	0.130	0.000	0.000	0.000	0.000
268	C	268	VAL	0	-0.036	-0.020	33.495	-0.086	-0.086	0.000	0.000	0.000	0.000
269	C	269	VAL	0	0.030	0.005	36.072	0.240	0.240	0.000	0.000	0.000	0.000
270	C	270	LYS	1	0.929	0.971	38.603	7.145	7.145	0.000	0.000	0.000	0.000
271	C	271	GLN	0	0.011	0.006	36.728	0.282	0.282	0.000	0.000	0.000	0.000

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