FMO DATABASE

FMODB ID: Z68MN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3279169.696375
FMO2-HF: Nuclear repulsion	3180302.534644
FMO2-HF: Total energy	-98867.16173
FMO2-MP2: Total energy	-99159.791302

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.
-157.958	-156.054	30.52	-14.253	-18.172	-0.166

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 : 0.847 / q_NPA : 0.918

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	-0.063	-0.046	2.799	-13.003	-9.734	0.363	-1.821	-1.811	-0.008
4	C	4	ILE	0	0.021	0.035	5.436	5.326	5.326	0.000	0.000	0.000	0.000
5	C	5	ALA	0	0.000	-0.005	8.332	-1.837	-1.837	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.007	-0.005	11.027	0.901	0.901	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.011	0.025	13.610	0.220	0.220	0.000	0.000	0.000	0.000
8	C	8	VAL	0	0.001	-0.011	16.945	0.357	0.357	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.009	0.009	18.944	0.554	0.554	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.027	-0.031	22.066	0.701	0.701	0.000	0.000	0.000	0.000
11	C	11	LEU	0	0.026	0.013	16.615	-0.418	-0.418	0.000	0.000	0.000	0.000
12	C	12	ASN	0	-0.048	-0.025	20.852	0.303	0.303	0.000	0.000	0.000	0.000
13	C	13	ASN	0	0.034	0.005	23.133	0.488	0.488	0.000	0.000	0.000	0.000
14	C	14	PRO	0	0.065	0.027	22.478	-0.668	-0.668	0.000	0.000	0.000	0.000
15	C	15	PHE	0	0.023	0.036	21.560	-0.710	-0.710	0.000	0.000	0.000	0.000
16	C	16	PHE	0	0.032	-0.002	20.054	-0.506	-0.506	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.027	-0.007	17.986	-1.116	-1.116	0.000	0.000	0.000	0.000
18	C	18	SER	0	0.032	-0.004	16.674	-1.113	-1.113	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.032	0.001	16.191	-0.879	-0.879	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.832	0.901	13.049	19.539	19.539	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.790	-0.884	12.217	-23.637	-23.637	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.013	-0.004	12.201	-1.369	-1.369	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.014	0.000	11.182	-1.306	-1.306	0.000	0.000	0.000	0.000
24	C	24	GLN	0	-0.043	-0.045	5.474	0.656	0.656	0.000	0.000	0.000	0.000
25	C	25	LYS	1	0.811	0.881	7.129	18.172	18.172	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.795	-0.876	8.392	-28.160	-28.160	0.000	0.000	0.000	0.000
27	C	27	ALA	0	-0.021	-0.012	5.336	-1.476	-1.476	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.868	-0.927	3.252	-74.289	-73.520	0.012	-0.335	-0.446	-0.002
29	C	29	LYS	1	0.741	0.860	4.326	24.294	24.373	-0.001	-0.003	-0.075	0.000
30	C	30	LEU	0	-0.059	-0.027	6.929	2.686	2.686	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.028	0.029	3.316	4.266	5.174	0.012	-0.493	-0.427	-0.003
32	C	32	TYR	0	-0.030	-0.023	1.762	-42.851	-43.898	14.265	-7.334	-5.884	-0.092
33	C	33	ASN	0	-0.045	-0.019	2.032	-45.238	-46.295	15.670	-5.362	-9.252	-0.062
34	C	34	LEU	0	-0.005	-0.003	2.859	9.909	8.892	0.199	1.095	-0.277	0.001
35	C	35	VAL	0	-0.012	-0.002	6.601	0.901	0.901	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.009	0.000	9.592	1.620	1.620	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.018	-0.005	12.669	0.719	0.719	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.748	-0.881	16.147	-14.083	-14.083	0.000	0.000	0.000	0.000
39	C	39	SER	0	-0.019	-0.041	19.421	0.233	0.233	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.097	-0.044	22.213	1.107	1.107	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.006	-0.018	24.852	0.253	0.253	0.000	0.000	0.000	0.000
42	C	42	ASN	0	0.030	0.021	26.222	0.491	0.491	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.079	0.029	26.283	-0.401	-0.401	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.009	0.014	26.786	-0.208	-0.208	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.882	0.959	22.242	12.963	12.963	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.727	-0.823	21.984	-14.248	-14.248	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.011	-0.009	22.027	-0.553	-0.553	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.011	0.010	22.813	-0.317	-0.317	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.023	-0.021	18.533	-0.336	-0.336	0.000	0.000	0.000	0.000
50	C	50	VAL	0	0.013	0.003	17.894	-0.936	-0.936	0.000	0.000	0.000	0.000
51	C	51	GLN	0	-0.023	-0.029	18.417	-0.423	-0.423	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.813	-0.868	16.736	-17.975	-17.975	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.006	0.001	12.530	-0.803	-0.803	0.000	0.000	0.000	0.000
54	C	54	THR	0	-0.063	-0.036	14.562	-0.565	-0.565	0.000	0.000	0.000	0.000
55	C	55	VAL	0	-0.025	-0.012	16.598	-0.226	-0.226	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.795	0.870	12.306	20.200	20.200	0.000	0.000	0.000	0.000
57	C	57	GLY	0	-0.008	0.008	11.759	-1.335	-1.335	0.000	0.000	0.000	0.000
58	C	58	THR	0	-0.060	-0.045	10.416	-2.003	-2.003	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.869	0.921	7.476	29.720	29.720	0.000	0.000	0.000	0.000
60	C	60	ILE	0	0.005	-0.006	11.120	1.467	1.467	0.000	0.000	0.000	0.000
61	C	61	LEU	0	-0.019	0.003	12.251	-1.385	-1.385	0.000	0.000	0.000	0.000
62	C	62	LEU	0	0.010	0.004	12.284	1.216	1.216	0.000	0.000	0.000	0.000
63	C	63	ILE	0	0.001	-0.013	15.491	0.004	0.004	0.000	0.000	0.000	0.000
64	C	64	ASN	0	-0.008	-0.004	18.550	0.420	0.420	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.008	0.006	20.779	0.106	0.106	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.053	-0.057	23.916	0.368	0.368	0.000	0.000	0.000	0.000
67	C	67	ASP	-1	-0.849	-0.926	26.141	-9.936	-9.936	0.000	0.000	0.000	0.000
68	C	68	SER	0	-0.036	-0.026	28.012	-0.276	-0.276	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.833	-0.887	29.347	-9.674	-9.674	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.043	-0.028	29.943	-0.071	-0.071	0.000	0.000	0.000	0.000
71	C	71	VAL	0	-0.021	-0.002	23.913	-0.134	-0.134	0.000	0.000	0.000	0.000
72	C	72	GLY	0	0.047	0.022	26.175	-0.339	-0.339	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.035	-0.030	28.058	0.100	0.100	0.000	0.000	0.000	0.000
74	C	74	ALA	0	0.041	0.020	23.094	-0.086	-0.086	0.000	0.000	0.000	0.000
75	C	75	VAL	0	-0.003	-0.002	22.573	-0.432	-0.432	0.000	0.000	0.000	0.000
76	C	76	LYS	1	0.916	0.956	23.109	10.108	10.108	0.000	0.000	0.000	0.000
77	C	77	MET	0	-0.017	0.024	22.320	0.095	0.095	0.000	0.000	0.000	0.000
78	C	78	ALA	0	0.045	0.024	18.874	-0.198	-0.198	0.000	0.000	0.000	0.000
79	C	79	ASN	0	-0.002	-0.009	20.350	0.252	0.252	0.000	0.000	0.000	0.000
80	C	80	GLN	0	-0.002	-0.003	22.913	-0.079	-0.079	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.027	-0.009	18.919	0.156	0.156	0.000	0.000	0.000	0.000
82	C	82	ASN	0	-0.063	-0.035	19.096	-0.381	-0.381	0.000	0.000	0.000	0.000
83	C	83	ILE	0	-0.018	0.017	14.697	-0.463	-0.463	0.000	0.000	0.000	0.000
84	C	84	PRO	0	-0.012	-0.006	15.413	0.636	0.636	0.000	0.000	0.000	0.000
85	C	85	VAL	0	0.009	0.010	16.484	-1.056	-1.056	0.000	0.000	0.000	0.000
86	C	86	ILE	0	-0.010	-0.005	15.636	0.596	0.596	0.000	0.000	0.000	0.000
87	C	87	THR	0	-0.007	-0.020	18.670	-0.396	-0.396	0.000	0.000	0.000	0.000
88	C	88	LEU	0	0.006	0.003	15.826	-0.158	-0.158	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.846	-0.942	20.576	-12.678	-12.678	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.821	0.911	23.548	13.158	13.158	0.000	0.000	0.000	0.000
91	C	91	GLN	0	0.026	0.010	24.537	-0.359	-0.359	0.000	0.000	0.000	0.000
92	C	92	ALA	0	0.062	0.039	25.508	0.081	0.081	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.071	-0.058	27.385	-0.017	-0.017	0.000	0.000	0.000	0.000
94	C	94	LYS	1	0.875	0.926	29.868	9.700	9.700	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.039	0.017	26.813	-0.251	-0.251	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.966	-0.971	24.870	-11.594	-11.594	0.000	0.000	0.000	0.000
97	C	97	VAL	0	-0.019	-0.020	22.016	-0.572	-0.572	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.016	-0.003	19.874	0.460	0.460	0.000	0.000	0.000	0.000
99	C	99	SER	0	-0.033	-0.039	20.254	0.078	0.078	0.000	0.000	0.000	0.000
100	C	100	HIS	0	0.025	0.039	21.716	-0.476	-0.476	0.000	0.000	0.000	0.000
101	C	101	ILE	0	0.006	0.013	18.413	0.291	0.291	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.001	-0.005	21.686	-0.128	-0.128	0.000	0.000	0.000	0.000
103	C	103	SER	0	0.039	-0.015	23.799	-0.152	-0.152	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.841	-0.917	25.735	-10.508	-10.508	0.000	0.000	0.000	0.000
105	C	105	ASN	0	0.005	-0.018	28.542	0.382	0.382	0.000	0.000	0.000	0.000
106	C	106	VAL	0	0.018	0.031	31.473	0.353	0.353	0.000	0.000	0.000	0.000
107	C	107	LEU	0	-0.007	-0.001	29.361	0.380	0.380	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.028	0.002	32.002	0.223	0.223	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.016	0.002	33.108	0.243	0.243	0.000	0.000	0.000	0.000
110	C	110	LYS	1	0.847	0.911	36.169	8.670	8.670	0.000	0.000	0.000	0.000
111	C	111	ILE	0	0.020	0.003	32.533	0.280	0.280	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.014	0.007	36.662	0.205	0.205	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.046	0.015	38.507	0.240	0.240	0.000	0.000	0.000	0.000
114	C	114	ASP	-1	-0.819	-0.882	38.931	-7.967	-7.967	0.000	0.000	0.000	0.000
115	C	115	TYR	0	-0.091	-0.058	39.284	0.212	0.212	0.000	0.000	0.000	0.000
116	C	116	ILE	0	0.056	0.007	41.312	0.181	0.181	0.000	0.000	0.000	0.000
117	C	117	ALA	0	0.032	0.022	44.304	0.192	0.192	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.880	0.946	40.885	7.962	7.962	0.000	0.000	0.000	0.000
119	C	119	LYS	1	0.884	0.936	44.112	7.113	7.113	0.000	0.000	0.000	0.000
120	C	120	ALA	0	0.002	0.010	46.941	0.107	0.107	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.001	0.011	48.994	0.161	0.161	0.000	0.000	0.000	0.000
122	C	122	GLU	-1	-0.785	-0.884	48.570	-6.865	-6.865	0.000	0.000	0.000	0.000
123	C	123	GLY	0	-0.023	-0.013	50.794	0.134	0.134	0.000	0.000	0.000	0.000
124	C	124	ALA	0	-0.061	-0.013	49.812	0.094	0.094	0.000	0.000	0.000	0.000
125	C	125	LYS	1	0.870	0.916	51.307	5.560	5.560	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.021	-0.008	47.389	-0.058	-0.058	0.000	0.000	0.000	0.000
127	C	127	ILE	0	0.012	0.003	48.092	0.086	0.086	0.000	0.000	0.000	0.000
128	C	128	GLU	-1	-0.814	-0.886	42.016	-7.794	-7.794	0.000	0.000	0.000	0.000
129	C	129	LEU	0	-0.018	-0.009	43.317	0.121	0.121	0.000	0.000	0.000	0.000
130	C	130	GLN	0	0.010	-0.029	41.274	-0.280	-0.280	0.000	0.000	0.000	0.000
131	C	131	GLY	0	0.050	-0.007	38.209	0.060	0.060	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.028	0.001	36.693	0.184	0.184	0.000	0.000	0.000	0.000
133	C	133	ALA	0	0.059	0.032	38.799	-0.187	-0.187	0.000	0.000	0.000	0.000
134	C	134	GLY	0	-0.014	-0.003	39.437	-0.042	-0.042	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.026	-0.024	34.462	-0.282	-0.282	0.000	0.000	0.000	0.000
136	C	136	SER	0	0.001	-0.006	30.354	0.202	0.202	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.054	0.026	31.612	0.108	0.108	0.000	0.000	0.000	0.000
138	C	138	ALA	0	0.018	0.019	33.207	0.102	0.102	0.000	0.000	0.000	0.000
139	C	139	ARG	1	0.888	0.953	33.031	9.581	9.581	0.000	0.000	0.000	0.000
140	C	140	GLU	-1	-0.854	-0.923	30.929	-10.499	-10.499	0.000	0.000	0.000	0.000
141	C	141	ARG	1	0.759	0.838	30.447	10.126	10.126	0.000	0.000	0.000	0.000
142	C	142	GLY	0	0.037	0.030	36.039	0.159	0.159	0.000	0.000	0.000	0.000
143	C	143	GLU	-1	-0.921	-0.980	36.442	-8.790	-8.790	0.000	0.000	0.000	0.000
144	C	144	GLY	0	0.020	0.002	36.702	0.078	0.078	0.000	0.000	0.000	0.000
145	C	145	PHE	0	-0.017	-0.007	37.538	0.154	0.154	0.000	0.000	0.000	0.000
146	C	146	GLN	0	0.020	-0.005	40.402	0.284	0.284	0.000	0.000	0.000	0.000
147	C	147	GLN	0	-0.007	0.008	36.640	0.153	0.153	0.000	0.000	0.000	0.000
148	C	148	ALA	0	-0.048	-0.008	40.773	0.134	0.134	0.000	0.000	0.000	0.000
149	C	149	VAL	0	-0.015	0.000	42.577	0.169	0.169	0.000	0.000	0.000	0.000
150	C	150	ALA	0	0.017	0.009	45.078	0.179	0.179	0.000	0.000	0.000	0.000
151	C	151	ALA	0	-0.047	-0.020	43.651	0.146	0.146	0.000	0.000	0.000	0.000
152	C	152	HIS	1	0.754	0.842	42.746	7.431	7.431	0.000	0.000	0.000	0.000
153	C	153	LYS	1	0.837	0.909	47.566	6.715	6.715	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.019	0.002	44.591	0.103	0.103	0.000	0.000	0.000	0.000
155	C	155	ASN	0	0.021	0.009	50.058	-0.009	-0.009	0.000	0.000	0.000	0.000
156	C	156	VAL	0	0.003	-0.012	47.956	-0.015	-0.015	0.000	0.000	0.000	0.000
157	C	157	LEU	0	-0.002	0.017	50.721	0.056	0.056	0.000	0.000	0.000	0.000
158	C	158	ALA	0	-0.001	-0.004	51.191	0.082	0.082	0.000	0.000	0.000	0.000
159	C	159	SER	0	-0.017	-0.028	45.327	-0.138	-0.138	0.000	0.000	0.000	0.000
160	C	160	GLN	0	-0.010	-0.010	46.895	0.098	0.098	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.010	0.025	44.013	-0.119	-0.119	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.023	-0.005	43.361	0.174	0.174	0.000	0.000	0.000	0.000
163	C	163	ASP	-1	-0.827	-0.916	40.825	-7.622	-7.622	0.000	0.000	0.000	0.000
164	C	164	PHE	0	-0.012	-0.017	35.386	-0.150	-0.150	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.766	-0.875	38.304	-7.691	-7.691	0.000	0.000	0.000	0.000
166	C	166	ARG	1	0.753	0.839	38.402	8.308	8.308	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.025	-0.018	42.733	0.200	0.200	0.000	0.000	0.000	0.000
168	C	168	LYS	1	0.885	0.924	43.533	7.580	7.580	0.000	0.000	0.000	0.000
169	C	169	GLY	0	0.020	0.014	44.423	0.123	0.123	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.037	-0.006	45.310	0.106	0.106	0.000	0.000	0.000	0.000
171	C	171	ASN	0	-0.049	-0.043	48.139	0.259	0.259	0.000	0.000	0.000	0.000
172	C	172	VAL	0	0.001	0.006	47.758	0.152	0.152	0.000	0.000	0.000	0.000
173	C	173	MET	0	0.025	0.021	48.114	0.059	0.059	0.000	0.000	0.000	0.000
174	C	174	GLN	0	-0.023	-0.013	50.115	0.130	0.130	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.010	-0.004	53.195	0.218	0.218	0.000	0.000	0.000	0.000
176	C	176	LEU	0	-0.011	-0.001	50.044	0.118	0.118	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.017	-0.015	52.119	0.077	0.077	0.000	0.000	0.000	0.000
178	C	178	THR	0	-0.082	-0.045	55.295	0.119	0.119	0.000	0.000	0.000	0.000
179	C	179	ALA	0	-0.029	-0.005	57.063	0.107	0.107	0.000	0.000	0.000	0.000
180	C	180	HIS	0	0.002	0.008	54.969	0.073	0.073	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.028	0.016	55.779	-0.106	-0.106	0.000	0.000	0.000	0.000
182	C	182	ASP	-1	-0.868	-0.930	57.383	-5.647	-5.647	0.000	0.000	0.000	0.000
183	C	183	VAL	0	-0.017	-0.006	51.001	-0.046	-0.046	0.000	0.000	0.000	0.000
184	C	184	GLN	0	0.000	0.004	51.852	0.072	0.072	0.000	0.000	0.000	0.000
185	C	185	ALA	0	-0.034	-0.024	46.705	-0.079	-0.079	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.008	-0.001	44.974	0.066	0.066	0.000	0.000	0.000	0.000
187	C	187	PHE	0	0.001	0.006	37.292	-0.182	-0.182	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.008	0.000	40.903	0.136	0.136	0.000	0.000	0.000	0.000
189	C	189	GLN	0	0.001	-0.003	37.286	-0.321	-0.321	0.000	0.000	0.000	0.000
190	C	190	ASN	0	0.052	0.005	35.033	-0.097	-0.097	0.000	0.000	0.000	0.000
191	C	191	ASP	-1	-0.709	-0.810	34.262	-9.072	-9.072	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.847	-0.874	36.554	-8.327	-8.327	0.000	0.000	0.000	0.000
193	C	193	MET	0	-0.028	0.021	38.966	0.297	0.297	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.023	0.017	39.936	0.233	0.233	0.000	0.000	0.000	0.000
195	C	195	LEU	0	-0.043	-0.028	38.384	0.220	0.220	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.007	0.004	42.553	0.182	0.182	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.021	0.000	44.840	0.206	0.206	0.000	0.000	0.000	0.000
198	C	198	LEU	0	0.018	0.006	43.190	0.172	0.172	0.000	0.000	0.000	0.000
199	C	199	ARG	1	0.852	0.937	46.972	6.757	6.757	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.030	0.019	48.890	0.173	0.173	0.000	0.000	0.000	0.000
201	C	201	LEU	0	-0.003	-0.001	48.362	0.147	0.147	0.000	0.000	0.000	0.000
202	C	202	GLN	0	0.002	0.010	50.072	0.032	0.032	0.000	0.000	0.000	0.000
203	C	203	THR	0	-0.066	-0.048	52.413	0.117	0.117	0.000	0.000	0.000	0.000
204	C	204	ALA	0	-0.018	-0.004	54.649	0.127	0.127	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.009	0.006	55.955	0.090	0.090	0.000	0.000	0.000	0.000
206	C	206	LYS	1	0.825	0.908	54.210	5.902	5.902	0.000	0.000	0.000	0.000
207	C	207	SER	0	-0.012	-0.025	51.306	-0.081	-0.081	0.000	0.000	0.000	0.000
208	C	208	ASP	-1	-0.854	-0.906	51.220	-6.027	-6.027	0.000	0.000	0.000	0.000
209	C	209	VAL	0	-0.048	-0.003	49.367	-0.057	-0.057	0.000	0.000	0.000	0.000
210	C	210	MET	0	-0.025	0.009	44.931	-0.184	-0.184	0.000	0.000	0.000	0.000
211	C	211	VAL	0	0.011	0.000	42.765	0.007	0.007	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.038	-0.019	38.759	-0.099	-0.099	0.000	0.000	0.000	0.000
213	C	213	GLY	0	0.030	0.011	37.949	0.092	0.092	0.000	0.000	0.000	0.000
214	C	214	PHE	0	-0.005	-0.026	30.597	-0.089	-0.089	0.000	0.000	0.000	0.000
215	C	215	ASP	-1	-0.746	-0.843	30.431	-10.261	-10.261	0.000	0.000	0.000	0.000
216	C	216	GLY	0	0.016	0.012	29.322	-0.447	-0.447	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.050	-0.040	30.137	-0.184	-0.184	0.000	0.000	0.000	0.000
218	C	218	PRO	0	0.029	-0.002	30.303	0.193	0.193	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.803	-0.889	32.781	-8.104	-8.104	0.000	0.000	0.000	0.000
220	C	220	GLY	0	0.038	0.030	35.422	0.277	0.277	0.000	0.000	0.000	0.000
221	C	221	GLU	-1	-0.786	-0.904	30.876	-10.320	-10.320	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.860	0.929	34.937	8.134	8.134	0.000	0.000	0.000	0.000
223	C	223	ALA	0	0.002	0.000	37.394	0.233	0.233	0.000	0.000	0.000	0.000
224	C	224	VAL	0	0.010	0.027	37.080	0.240	0.240	0.000	0.000	0.000	0.000
225	C	225	ASN	0	-0.034	-0.032	35.186	0.237	0.237	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.772	-0.851	39.303	-7.573	-7.573	0.000	0.000	0.000	0.000
227	C	227	GLY	0	-0.067	-0.032	42.225	0.202	0.202	0.000	0.000	0.000	0.000
228	C	228	LYS	1	0.819	0.922	42.640	7.666	7.666	0.000	0.000	0.000	0.000
229	C	229	LEU	0	-0.002	-0.002	38.598	0.092	0.092	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.002	0.006	41.866	-0.027	-0.027	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.003	-0.003	37.798	-0.067	-0.067	0.000	0.000	0.000	0.000
232	C	232	THR	0	-0.024	-0.043	33.721	0.041	0.041	0.000	0.000	0.000	0.000
233	C	233	ILE	0	0.017	0.015	31.168	-0.028	-0.028	0.000	0.000	0.000	0.000
234	C	234	ALA	0	-0.005	0.003	28.518	-0.092	-0.092	0.000	0.000	0.000	0.000
235	C	235	GLN	0	0.010	0.016	25.397	-0.631	-0.631	0.000	0.000	0.000	0.000
236	C	236	LEU	0	0.011	0.008	22.005	-0.113	-0.113	0.000	0.000	0.000	0.000
237	C	237	PRO	0	0.007	0.001	20.259	-0.638	-0.638	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.830	-0.897	16.317	-20.474	-20.474	0.000	0.000	0.000	0.000
239	C	239	GLN	0	0.050	0.010	16.112	-1.668	-1.668	0.000	0.000	0.000	0.000
240	C	240	ILE	0	-0.042	-0.005	17.650	-0.412	-0.412	0.000	0.000	0.000	0.000
241	C	241	GLY	0	0.026	0.016	14.968	-0.367	-0.367	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.011	0.006	12.597	-1.338	-1.338	0.000	0.000	0.000	0.000
243	C	243	LYS	1	0.832	0.905	13.443	16.180	16.180	0.000	0.000	0.000	0.000
244	C	244	GLY	0	0.043	0.023	15.344	0.339	0.339	0.000	0.000	0.000	0.000
245	C	245	VAL	0	0.009	0.006	8.468	-0.097	-0.097	0.000	0.000	0.000	0.000
246	C	246	GLU	-1	-0.783	-0.873	11.723	-19.352	-19.352	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.039	-0.033	13.404	0.819	0.819	0.000	0.000	0.000	0.000
248	C	248	ALA	0	0.020	-0.002	11.915	0.648	0.648	0.000	0.000	0.000	0.000
249	C	249	ASP	-1	-0.766	-0.843	10.114	-29.508	-29.508	0.000	0.000	0.000	0.000
250	C	250	LYS	1	0.851	0.935	11.536	18.560	18.560	0.000	0.000	0.000	0.000
251	C	251	VAL	0	-0.009	-0.003	14.845	0.985	0.985	0.000	0.000	0.000	0.000
252	C	252	LEU	0	-0.035	-0.015	8.741	0.720	0.720	0.000	0.000	0.000	0.000
253	C	253	LYS	1	0.800	0.885	10.161	27.980	27.980	0.000	0.000	0.000	0.000
254	C	254	GLY	0	-0.007	0.010	12.896	1.107	1.107	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.943	-0.977	16.105	-15.967	-15.967	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.908	0.942	18.531	12.083	12.083	0.000	0.000	0.000	0.000
257	C	257	VAL	0	-0.019	0.004	18.123	0.432	0.432	0.000	0.000	0.000	0.000
258	C	258	GLN	0	-0.018	-0.007	21.487	0.537	0.537	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.062	0.035	23.252	-0.477	-0.477	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.862	0.932	24.642	11.320	11.320	0.000	0.000	0.000	0.000
261	C	261	TYR	0	0.022	0.012	19.947	0.282	0.282	0.000	0.000	0.000	0.000
262	C	262	PRO	0	0.012	0.007	23.044	-0.365	-0.365	0.000	0.000	0.000	0.000
263	C	263	VAL	0	-0.035	-0.008	20.876	-0.366	-0.366	0.000	0.000	0.000	0.000
264	C	264	ASP	-1	-0.849	-0.925	23.790	-11.405	-11.405	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.064	-0.042	24.973	-0.406	-0.406	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.870	0.949	27.543	11.414	11.414	0.000	0.000	0.000	0.000
267	C	267	LEU	0	0.016	0.007	29.542	0.161	0.161	0.000	0.000	0.000	0.000
268	C	268	VAL	0	-0.065	-0.023	31.699	-0.151	-0.151	0.000	0.000	0.000	0.000
269	C	269	VAL	0	0.023	-0.008	34.311	0.269	0.269	0.000	0.000	0.000	0.000
270	C	270	LYS	1	0.839	0.909	36.858	7.351	7.351	0.000	0.000	0.000	0.000
271	C	271	GLN	0	0.011	0.011	35.660	0.182	0.182	0.000	0.000	0.000	0.000

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