FMO DATABASE

FMODB ID: JLM59

Calculation Name: 1URZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1URZ

Chain ID: A

ChEMBL ID:

UniProt ID: P14336

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5515292.557413
FMO2-HF: Nuclear repulsion	5363804.089486
FMO2-HF: Total energy	-151488.467926
FMO2-MP2: Total energy	-151921.527355

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-126.166	-122.237	27.366	-14.759	-16.534	-0.145

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.929

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	4	THR	0	0.008	0.009	3.799	-2.608	-0.835	-0.014	-0.785	-0.974	0.002
4	A	5	HIS	0	-0.032	-0.012	6.221	3.755	3.755	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.010	0.003	9.407	-0.546	-0.546	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.689	-0.794	11.535	-21.673	-21.673	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.035	-0.031	13.931	0.825	0.825	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.816	0.881	13.339	20.778	20.778	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.846	-0.910	12.250	-23.331	-23.331	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.036	-0.030	15.517	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.012	0.019	18.438	0.516	0.516	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.014	-0.013	22.204	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.003	-0.003	24.898	0.342	0.342	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.010	-0.008	28.058	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.049	-0.037	31.313	0.086	0.086	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.016	0.018	29.382	0.049	0.049	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.008	0.001	25.360	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.063	-0.033	20.764	0.019	0.019	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.822	0.900	20.395	13.275	13.275	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.006	-0.013	14.696	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.018	0.023	14.188	0.460	0.460	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.030	-0.008	10.427	-1.085	-1.085	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.014	-0.002	7.875	1.747	1.747	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.021	-0.012	6.594	-4.011	-4.011	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.715	-0.869	1.715	-110.259	-113.303	17.248	-7.997	-6.206	-0.108
26	A	27	LEU	0	-0.021	-0.013	4.883	-4.618	-4.574	-0.001	-0.006	-0.037	0.000
27	A	28	GLY	0	-0.004	0.003	3.665	-5.119	-4.689	0.002	-0.147	-0.286	-0.001
28	A	29	GLY	0	-0.016	0.000	2.347	-26.360	-25.797	6.859	-3.442	-3.981	-0.025
29	A	31	VAL	0	0.020	0.014	4.783	-3.986	-3.919	-0.001	-0.012	-0.053	0.000
30	A	32	THR	0	-0.001	-0.023	7.496	1.908	1.908	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.009	-0.005	9.576	1.077	1.077	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.008	-0.009	12.961	0.609	0.609	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.046	0.034	15.357	0.162	0.162	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.827	-0.930	19.098	-13.614	-13.614	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.044	-0.019	21.180	0.288	0.288	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.882	0.949	19.934	13.103	13.103	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.018	0.019	16.416	-0.623	-0.623	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.002	0.000	11.848	0.066	0.066	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.058	-0.012	12.982	0.204	0.204	0.000	0.000	0.000	0.000
40	A	42	ASH	0	0.040	0.025	6.391	-1.554	-1.554	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.012	-0.020	9.270	2.157	2.157	0.000	0.000	0.000	0.000
42	A	44	TRP	0	-0.020	-0.023	6.884	-3.447	-3.447	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.000	0.019	7.644	4.667	4.667	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.840	-0.910	7.767	-28.880	-28.880	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.005	-0.002	10.081	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.024	0.012	10.146	0.342	0.342	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.020	0.007	13.530	0.603	0.603	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.091	0.054	16.923	0.112	0.112	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.799	-0.865	20.687	-13.818	-13.818	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.022	-0.029	23.308	0.150	0.150	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.039	0.012	23.071	0.339	0.339	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.022	0.003	25.887	0.279	0.279	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.888	0.935	28.932	9.121	9.121	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.019	-0.012	30.386	0.246	0.246	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.849	0.934	32.779	8.796	8.796	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.805	-0.888	33.378	-8.736	-8.736	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.001	-0.037	33.385	0.357	0.357	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.106	-0.039	36.839	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.029	0.006	34.061	0.029	0.029	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.048	0.014	38.653	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.053	0.027	41.929	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.829	0.895	45.038	6.757	6.757	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.035	-0.019	47.465	0.025	0.025	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.026	0.003	51.035	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.887	-0.946	54.042	-5.534	-5.534	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.021	-0.017	57.379	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.843	0.922	58.927	5.348	5.348	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.011	-0.014	61.518	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.016	0.016	64.200	0.058	0.058	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.027	0.010	67.185	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.897	0.959	70.007	4.458	4.458	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.023	-0.011	73.233	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.034	0.015	76.403	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.036	-0.011	77.445	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.063	-0.020	76.186	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.053	0.016	74.716	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.032	0.021	69.224	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.015	0.003	67.930	0.022	0.022	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.006	-0.007	65.691	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.042	-0.014	61.745	0.053	0.053	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.016	0.002	62.384	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.822	-0.907	57.682	-5.385	-5.385	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.742	-0.863	57.543	-5.211	-5.211	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.029	-0.018	57.676	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.007	0.008	55.641	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.029	0.027	51.517	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.010	-0.022	49.273	0.031	0.031	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.072	-0.021	50.235	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.026	0.024	50.188	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.061	-0.028	53.255	0.027	0.027	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.892	0.951	56.565	5.235	5.235	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.815	0.875	58.952	5.056	5.056	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.807	-0.901	62.480	-5.077	-5.077	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.028	-0.013	64.912	0.053	0.053	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.024	-0.020	68.101	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.835	-0.894	70.001	-4.388	-4.388	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.818	0.891	72.534	4.335	4.335	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.081	0.026	75.822	0.034	0.034	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.009	0.017	79.359	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.014	0.001	78.815	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.008	-0.002	74.971	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	104	HIS	0	0.033	0.028	76.742	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.026	0.018	80.053	0.034	0.034	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.015	0.000	81.467	0.034	0.034	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.042	0.014	79.757	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.018	0.000	77.561	0.024	0.024	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.860	0.904	70.563	4.481	4.481	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.013	0.011	72.551	0.049	0.049	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.029	0.003	68.681	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.008	-0.023	65.430	0.034	0.034	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.037	-0.007	61.801	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.009	0.002	60.366	0.050	0.050	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.048	0.021	52.607	0.054	0.054	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.903	0.957	52.488	5.678	5.678	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.005	-0.003	48.416	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.001	-0.001	46.320	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.769	-0.872	42.387	-6.842	-6.842	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.010	-0.001	40.886	-0.205	-0.205	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.884	0.938	34.703	8.765	8.765	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.874	0.959	36.379	8.051	8.051	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.886	0.935	35.352	8.496	8.496	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.020	0.017	32.187	-0.227	-0.227	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.015	-0.016	30.727	0.322	0.322	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.038	0.027	28.780	-0.388	-0.388	0.000	0.000	0.000	0.000
125	A	130	HIS	1	0.788	0.910	25.651	11.547	11.547	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.045	0.020	25.848	-0.250	-0.250	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.038	0.007	18.888	0.041	0.041	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.850	-0.915	23.865	-11.248	-11.248	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.041	0.003	21.694	-0.384	-0.384	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.017	-0.018	21.470	-0.575	-0.575	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.815	0.893	23.504	11.190	11.190	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.036	-0.001	17.095	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.016	-0.011	17.295	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.023	0.004	12.576	-0.643	-0.643	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.050	-0.040	13.841	0.932	0.932	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.043	0.021	12.002	-2.160	-2.160	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.790	0.887	11.737	23.817	23.817	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.032	0.010	11.742	-1.672	-1.672	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.813	-0.890	11.626	-20.116	-20.116	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.037	0.003	12.125	-1.050	-1.050	0.000	0.000	0.000	0.000
141	A	146	HIS	0	-0.001	0.028	8.492	0.136	0.136	0.000	0.000	0.000	0.000
142	A	147	THR	0	0.013	0.009	7.365	-2.802	-2.802	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.822	0.877	12.784	20.477	20.477	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.846	0.926	16.448	15.014	15.014	0.000	0.000	0.000	0.000
145	A	162	THR	0	0.011	-0.011	16.088	-1.576	-1.576	0.000	0.000	0.000	0.000
146	A	163	ALA	0	-0.002	0.011	17.042	1.168	1.168	0.000	0.000	0.000	0.000
147	A	164	SER	0	0.011	0.013	16.752	-1.620	-1.620	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.011	0.015	16.063	0.681	0.681	0.000	0.000	0.000	0.000
149	A	166	THR	0	0.015	-0.008	18.297	-0.305	-0.305	0.000	0.000	0.000	0.000
150	A	167	ILE	0	0.020	0.009	19.990	0.011	0.011	0.000	0.000	0.000	0.000
151	A	168	SER	0	0.000	0.001	21.362	0.213	0.213	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.025	0.011	22.438	0.696	0.696	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.820	-0.925	20.187	-15.513	-15.513	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.903	0.956	20.633	12.489	12.489	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.029	-0.018	21.256	0.203	0.203	0.000	0.000	0.000	0.000
156	A	173	ILE	0	0.005	0.010	22.934	-0.279	-0.279	0.000	0.000	0.000	0.000
157	A	174	LEU	0	-0.002	0.005	18.553	0.051	0.051	0.000	0.000	0.000	0.000
158	A	175	THR	0	0.012	0.008	22.647	0.066	0.066	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.024	-0.016	17.106	-0.393	-0.393	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.051	0.023	21.229	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.857	-0.923	20.892	-12.437	-12.437	0.000	0.000	0.000	0.000
162	A	179	TYR	0	-0.060	-0.066	16.843	0.261	0.261	0.000	0.000	0.000	0.000
163	A	180	GLY	0	-0.021	0.008	22.523	0.229	0.229	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.884	-0.944	23.998	-12.260	-12.260	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.017	-0.007	19.440	0.003	0.003	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.012	-0.004	22.549	0.175	0.175	0.000	0.000	0.000	0.000
167	A	184	LEU	0	0.010	-0.012	16.345	-0.526	-0.526	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.014	0.012	19.073	0.652	0.652	0.000	0.000	0.000	0.000
169	A	186	CYS	0	-0.101	-0.040	12.980	0.226	0.226	0.000	0.000	0.000	0.000
170	A	187	ARG	1	1.019	1.018	14.508	19.440	19.440	0.000	0.000	0.000	0.000
171	A	188	VAL	0	0.002	-0.003	14.869	-1.544	-1.544	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.032	-0.018	13.213	1.195	1.195	0.000	0.000	0.000	0.000
173	A	190	SER	0	-0.027	-0.013	13.080	-2.057	-2.057	0.000	0.000	0.000	0.000
174	A	191	GLY	0	0.029	0.017	12.368	0.121	0.121	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.033	-0.014	13.299	0.268	0.268	0.000	0.000	0.000	0.000
176	A	193	ASP	-1	-0.828	-0.910	16.646	-13.290	-13.290	0.000	0.000	0.000	0.000
177	A	194	LEU	0	-0.005	-0.021	18.329	0.719	0.719	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.017	0.027	21.576	0.477	0.477	0.000	0.000	0.000	0.000
179	A	196	GLN	0	0.013	0.014	23.824	0.931	0.931	0.000	0.000	0.000	0.000
180	A	197	THR	0	-0.051	-0.026	20.561	-0.209	-0.209	0.000	0.000	0.000	0.000
181	A	198	VAL	0	-0.019	-0.006	23.771	0.326	0.326	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.019	0.003	20.374	-0.286	-0.286	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.035	-0.011	24.308	0.536	0.536	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.813	-0.896	25.852	-11.949	-11.949	0.000	0.000	0.000	0.000
185	A	202	LEU	0	0.018	0.017	27.787	0.468	0.468	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.858	-0.936	29.777	-9.265	-9.265	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.761	0.843	28.382	10.380	10.380	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.037	-0.020	33.360	0.257	0.257	0.000	0.000	0.000	0.000
189	A	206	VAL	0	-0.023	-0.001	30.657	0.147	0.147	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.824	-0.908	27.821	-10.967	-10.967	0.000	0.000	0.000	0.000
191	A	208	HIS	0	0.056	0.004	29.203	-0.267	-0.267	0.000	0.000	0.000	0.000
192	A	209	LEU	0	0.005	0.021	23.470	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	210	PRO	0	-0.010	0.001	23.203	-0.276	-0.276	0.000	0.000	0.000	0.000
194	A	211	THR	0	0.016	0.008	24.472	0.303	0.303	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.037	0.012	22.668	0.394	0.394	0.000	0.000	0.000	0.000
196	A	213	TRP	0	-0.018	-0.007	21.930	-0.375	-0.375	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.012	-0.003	16.878	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.009	-0.008	21.487	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	216	HIS	0	0.076	0.035	24.491	0.011	0.011	0.000	0.000	0.000	0.000
200	A	217	ARG	1	0.793	0.879	26.052	11.116	11.116	0.000	0.000	0.000	0.000
201	A	218	ASP	-1	-0.809	-0.917	28.566	-9.853	-9.853	0.000	0.000	0.000	0.000
202	A	219	TRP	0	0.001	0.007	28.913	0.224	0.224	0.000	0.000	0.000	0.000
203	A	220	PHE	0	0.011	0.000	29.199	0.287	0.287	0.000	0.000	0.000	0.000
204	A	221	ASN	0	-0.021	-0.006	31.177	0.304	0.304	0.000	0.000	0.000	0.000
205	A	222	ASP	-1	-0.887	-0.926	34.122	-8.330	-8.330	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.056	-0.005	31.859	0.175	0.175	0.000	0.000	0.000	0.000
207	A	224	ALA	0	-0.001	0.001	36.144	0.163	0.163	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.024	-0.016	36.241	0.129	0.129	0.000	0.000	0.000	0.000
209	A	226	PRO	0	0.006	0.026	40.138	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	227	TRP	0	-0.016	-0.018	38.495	-0.316	-0.316	0.000	0.000	0.000	0.000
211	A	228	LYS	1	0.807	0.909	38.943	8.060	8.060	0.000	0.000	0.000	0.000
212	A	229	HIS	0	0.095	0.049	37.576	-0.216	-0.216	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.805	-0.895	34.398	-8.922	-8.922	0.000	0.000	0.000	0.000
214	A	231	GLY	0	-0.010	-0.002	38.025	0.053	0.053	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.012	0.004	41.252	0.223	0.223	0.000	0.000	0.000	0.000
216	A	233	GLN	0	0.004	-0.005	42.903	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.038	-0.032	45.528	0.046	0.046	0.000	0.000	0.000	0.000
218	A	235	TRP	0	0.017	0.007	38.843	-0.174	-0.174	0.000	0.000	0.000	0.000
219	A	236	ASN	0	-0.010	0.003	42.473	0.319	0.319	0.000	0.000	0.000	0.000
220	A	237	ASN	0	-0.020	-0.038	43.913	-0.284	-0.284	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.045	0.011	45.194	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.804	-0.900	46.726	-6.670	-6.670	0.000	0.000	0.000	0.000
223	A	240	ARG	1	0.839	0.929	40.125	7.577	7.577	0.000	0.000	0.000	0.000
224	A	241	LEU	0	-0.023	-0.016	41.841	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.049	-0.011	46.276	0.069	0.069	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.849	-0.915	49.895	-6.201	-6.201	0.000	0.000	0.000	0.000
227	A	244	PHE	0	-0.016	-0.027	52.661	0.053	0.053	0.000	0.000	0.000	0.000
228	A	245	GLY	0	0.017	0.012	56.407	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	246	ALA	0	-0.014	-0.010	58.897	0.034	0.034	0.000	0.000	0.000	0.000
230	A	247	PRO	0	-0.022	-0.013	62.410	0.002	0.002	0.000	0.000	0.000	0.000
231	A	248	HIS	0	-0.009	-0.021	63.010	0.139	0.139	0.000	0.000	0.000	0.000
232	A	249	ALA	0	-0.038	-0.023	67.697	0.027	0.027	0.000	0.000	0.000	0.000
233	A	250	VAL	0	-0.005	0.002	69.206	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.944	0.966	65.029	4.795	4.795	0.000	0.000	0.000	0.000
235	A	252	MET	0	0.012	0.014	60.594	0.040	0.040	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.836	-0.886	58.895	-5.245	-5.245	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.012	-0.010	53.725	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	255	TYR	0	-0.005	-0.004	52.319	0.005	0.005	0.000	0.000	0.000	0.000
239	A	256	ASN	0	-0.017	-0.010	47.134	-0.161	-0.161	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.035	-0.016	46.078	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	258	GLY	0	0.008	0.007	45.243	-0.102	-0.102	0.000	0.000	0.000	0.000
242	A	259	ASP	-1	-0.789	-0.862	39.142	-8.221	-8.221	0.000	0.000	0.000	0.000
243	A	260	GLN	0	0.017	-0.002	38.536	-0.123	-0.123	0.000	0.000	0.000	0.000
244	A	261	THR	0	-0.075	-0.079	34.065	-0.283	-0.283	0.000	0.000	0.000	0.000
245	A	262	GLY	0	-0.003	0.006	34.389	-0.259	-0.259	0.000	0.000	0.000	0.000
246	A	263	VAL	0	0.022	0.002	34.733	-0.233	-0.233	0.000	0.000	0.000	0.000
247	A	264	LEU	0	0.015	0.013	31.106	-0.209	-0.209	0.000	0.000	0.000	0.000
248	A	265	LEU	0	0.031	0.003	29.405	-0.334	-0.334	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.937	0.978	29.723	8.320	8.320	0.000	0.000	0.000	0.000
250	A	267	ALA	0	-0.029	-0.018	30.472	-0.229	-0.229	0.000	0.000	0.000	0.000
251	A	268	LEU	0	0.008	0.011	26.286	-0.247	-0.247	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.015	0.021	25.464	-0.582	-0.582	0.000	0.000	0.000	0.000
253	A	270	GLY	0	0.000	0.001	22.835	0.155	0.155	0.000	0.000	0.000	0.000
254	A	271	VAL	0	-0.041	-0.001	21.614	-0.533	-0.533	0.000	0.000	0.000	0.000
255	A	272	PRO	0	0.017	0.019	17.461	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	273	VAL	0	0.013	-0.004	17.689	0.545	0.545	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.016	-0.002	17.665	-0.861	-0.861	0.000	0.000	0.000	0.000
258	A	275	HIS	0	0.001	-0.013	14.576	-0.199	-0.199	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.002	0.001	17.479	-0.521	-0.521	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.866	-0.924	16.432	-18.186	-18.186	0.000	0.000	0.000	0.000
261	A	278	GLY	0	-0.011	-0.005	20.057	0.035	0.035	0.000	0.000	0.000	0.000
262	A	279	THR	0	-0.018	-0.036	23.505	0.320	0.320	0.000	0.000	0.000	0.000
263	A	280	LYS	1	0.839	0.930	18.037	15.219	15.219	0.000	0.000	0.000	0.000
264	A	281	TYR	0	-0.054	-0.067	19.718	-0.204	-0.204	0.000	0.000	0.000	0.000
265	A	282	HIS	0	-0.029	-0.044	13.846	-1.632	-1.632	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.002	0.021	13.967	0.494	0.494	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.858	0.914	9.857	22.270	22.270	0.000	0.000	0.000	0.000
268	A	285	SER	0	0.025	0.013	9.268	-3.153	-3.153	0.000	0.000	0.000	0.000
269	A	286	GLY	0	0.050	0.016	8.932	2.764	2.764	0.000	0.000	0.000	0.000
270	A	287	HIS	0	-0.029	-0.017	8.213	-4.517	-4.517	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.012	0.011	9.567	2.884	2.884	0.000	0.000	0.000	0.000
272	A	289	THR	0	-0.012	0.004	10.731	-1.827	-1.827	0.000	0.000	0.000	0.000
273	A	291	GLU	-1	-0.781	-0.861	14.980	-14.959	-14.959	0.000	0.000	0.000	0.000
274	A	292	VAL	0	-0.044	-0.048	15.472	0.377	0.377	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.003	0.012	18.467	0.289	0.289	0.000	0.000	0.000	0.000
276	A	294	LEU	0	-0.030	-0.022	18.839	0.068	0.068	0.000	0.000	0.000	0.000
277	A	295	GLU	-1	-0.764	-0.887	23.216	-10.974	-10.974	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.929	0.977	26.481	10.004	10.004	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.023	-0.013	21.804	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.882	0.935	21.549	13.493	13.493	0.000	0.000	0.000	0.000
281	A	299	MET	0	0.020	0.023	18.473	-0.516	-0.516	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.885	0.946	16.261	15.711	15.711	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.005	0.012	16.179	-0.848	-0.848	0.000	0.000	0.000	0.000
284	A	302	LEU	0	0.039	0.009	11.708	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	303	THR	0	-0.044	-0.028	15.292	-0.491	-0.491	0.000	0.000	0.000	0.000
286	A	304	TYR	0	-0.041	-0.032	7.383	1.561	1.561	0.000	0.000	0.000	0.000
287	A	305	THR	0	0.022	0.016	14.204	0.525	0.525	0.000	0.000	0.000	0.000
288	A	306	MET	0	-0.016	-0.006	14.590	-1.102	-1.102	0.000	0.000	0.000	0.000
289	A	307	CYS	0	-0.081	-0.035	10.039	1.679	1.679	0.000	0.000	0.000	0.000
290	A	308	ASP	-1	-0.762	-0.868	15.092	-13.388	-13.388	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.866	0.907	17.523	12.364	12.364	0.000	0.000	0.000	0.000
292	A	310	THR	0	-0.022	-0.017	19.157	0.084	0.084	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.853	0.936	17.084	13.845	13.845	0.000	0.000	0.000	0.000
294	A	312	PHE	0	0.047	0.003	11.488	-1.012	-1.012	0.000	0.000	0.000	0.000
295	A	313	THR	0	0.014	0.008	14.869	0.846	0.846	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.021	-0.010	12.696	-1.560	-1.560	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.839	0.924	7.877	25.563	25.563	0.000	0.000	0.000	0.000
298	A	316	ARG	1	0.902	0.928	9.387	26.713	26.713	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.017	0.018	12.411	-1.157	-1.157	0.000	0.000	0.000	0.000
300	A	318	PRO	0	0.002	-0.006	13.881	-0.827	-0.827	0.000	0.000	0.000	0.000
301	A	319	THR	0	-0.001	0.003	13.358	1.926	1.926	0.000	0.000	0.000	0.000
302	A	320	ASP	-1	-0.864	-0.928	13.514	-19.474	-19.474	0.000	0.000	0.000	0.000
303	A	321	SER	0	-0.023	-0.031	10.142	0.455	0.455	0.000	0.000	0.000	0.000
304	A	322	GLY	0	-0.033	-0.009	11.929	-0.711	-0.711	0.000	0.000	0.000	0.000
305	A	323	HIS	1	0.795	0.874	8.788	29.239	29.239	0.000	0.000	0.000	0.000
306	A	324	ASP	-1	-0.911	-0.957	13.428	-17.532	-17.532	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.067	-0.018	9.881	0.257	0.257	0.000	0.000	0.000	0.000
308	A	326	VAL	0	0.026	0.021	12.185	0.498	0.498	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.010	-0.006	7.749	-2.465	-2.465	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.015	0.008	9.283	3.666	3.666	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.860	-0.932	6.535	-32.853	-32.853	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.004	0.024	8.912	2.831	2.831	0.000	0.000	0.000	0.000
313	A	331	THR	0	-0.028	-0.024	9.767	-2.202	-2.202	0.000	0.000	0.000	0.000
314	A	332	PHE	0	0.020	0.017	11.048	0.765	0.765	0.000	0.000	0.000	0.000
315	A	333	SER	0	-0.024	-0.021	12.727	-0.183	-0.183	0.000	0.000	0.000	0.000
316	A	334	GLY	0	0.001	0.002	15.085	0.773	0.773	0.000	0.000	0.000	0.000
317	A	335	THR	0	-0.019	-0.015	14.447	-0.108	-0.108	0.000	0.000	0.000	0.000
318	A	336	LYS	1	0.890	0.991	9.022	19.530	19.530	0.000	0.000	0.000	0.000
319	A	337	PRO	0	0.030	0.010	8.547	0.991	0.991	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.864	0.893	10.003	21.428	21.428	0.000	0.000	0.000	0.000
321	A	340	ILE	0	-0.010	-0.011	8.012	2.209	2.209	0.000	0.000	0.000	0.000
322	A	341	PRO	0	-0.041	-0.012	11.635	-0.542	-0.542	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.001	-0.009	10.447	0.593	0.593	0.000	0.000	0.000	0.000
324	A	343	ARG	1	0.911	0.976	13.761	14.713	14.713	0.000	0.000	0.000	0.000
325	A	344	ALA	0	0.013	-0.003	16.454	-0.258	-0.258	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.006	0.014	18.581	0.282	0.282	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.059	0.029	22.193	-0.198	-0.198	0.000	0.000	0.000	0.000
328	A	347	HIS	0	0.017	-0.008	24.283	0.191	0.191	0.000	0.000	0.000	0.000
329	A	348	GLY	0	-0.029	0.012	27.175	0.303	0.303	0.000	0.000	0.000	0.000
330	A	349	SER	0	0.058	-0.003	27.194	0.179	0.179	0.000	0.000	0.000	0.000
331	A	350	PRO	0	-0.074	-0.027	25.784	-0.509	-0.509	0.000	0.000	0.000	0.000
332	A	351	ASP	-1	-0.884	-0.940	25.709	-11.072	-11.072	0.000	0.000	0.000	0.000
333	A	352	VAL	0	-0.030	-0.013	23.270	-0.229	-0.229	0.000	0.000	0.000	0.000
334	A	353	ASN	0	0.002	-0.006	16.381	-0.354	-0.354	0.000	0.000	0.000	0.000
335	A	354	VAL	0	0.006	-0.007	19.441	-0.100	-0.100	0.000	0.000	0.000	0.000
336	A	355	ALA	0	-0.018	0.000	14.300	-0.369	-0.369	0.000	0.000	0.000	0.000
337	A	356	MET	0	-0.029	-0.010	13.854	0.181	0.181	0.000	0.000	0.000	0.000
338	A	357	LEU	0	-0.024	-0.022	8.611	-0.484	-0.484	0.000	0.000	0.000	0.000
339	A	358	ILE	0	0.004	0.001	5.929	0.671	0.671	0.000	0.000	0.000	0.000
340	A	359	THR	0	-0.034	-0.017	2.844	-0.650	-0.086	0.082	-0.169	-0.477	0.001
341	A	360	PRO	0	0.004	0.017	3.657	5.711	5.885	-0.001	-0.035	-0.139	0.000
342	A	361	ASN	0	0.016	-0.007	5.042	7.059	7.059	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.002	0.028	5.553	-4.761	-4.761	0.000	0.000	0.000	0.000
344	A	363	THR	0	-0.005	-0.038	5.702	3.704	3.704	0.000	0.000	0.000	0.000
345	A	364	ILE	0	-0.043	-0.016	5.836	-2.728	-2.728	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.742	-0.832	3.391	-32.216	-31.936	0.005	-0.060	-0.225	0.000
347	A	366	ASN	0	0.006	-0.025	5.820	1.333	1.333	0.000	0.000	0.000	0.000
348	A	367	ASN	0	-0.015	-0.013	2.273	-3.371	-3.103	2.628	-1.209	-1.688	-0.015
349	A	368	GLY	0	0.075	0.032	3.643	1.090	1.597	0.032	-0.210	-0.328	0.001
350	A	369	GLY	0	0.024	0.037	2.665	-2.823	-1.846	0.377	-0.568	-0.785	0.000
351	A	370	GLY	0	-0.013	-0.012	3.373	3.444	3.437	0.028	0.146	-0.167	0.000
352	A	371	PHE	0	-0.037	-0.010	2.986	1.805	3.066	0.123	-0.262	-1.121	0.000
353	A	372	ILE	0	0.003	-0.011	5.038	-3.970	-3.898	-0.001	-0.003	-0.067	0.000
354	A	373	GLU	-1	-0.783	-0.864	6.019	-32.771	-32.771	0.000	0.000	0.000	0.000
355	A	374	MET	0	-0.017	-0.006	7.596	-0.105	-0.105	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.033	0.023	10.593	0.491	0.491	0.000	0.000	0.000	0.000
357	A	376	LEU	0	-0.014	-0.013	13.780	0.126	0.126	0.000	0.000	0.000	0.000
358	A	377	PRO	0	0.034	0.021	17.140	0.241	0.241	0.000	0.000	0.000	0.000
359	A	378	PRO	0	0.009	-0.003	20.760	-0.165	-0.165	0.000	0.000	0.000	0.000
360	A	379	GLY	0	-0.007	-0.007	22.871	0.387	0.387	0.000	0.000	0.000	0.000
361	A	380	ASP	-1	-0.895	-0.946	23.548	-12.144	-12.144	0.000	0.000	0.000	0.000
362	A	381	ASN	0	-0.018	-0.020	20.323	0.005	0.005	0.000	0.000	0.000	0.000
363	A	382	ILE	0	-0.014	-0.002	21.471	0.027	0.027	0.000	0.000	0.000	0.000
364	A	383	ILE	0	0.000	-0.007	14.968	-0.248	-0.248	0.000	0.000	0.000	0.000
365	A	384	TYR	0	0.000	-0.023	17.352	0.783	0.783	0.000	0.000	0.000	0.000
366	A	385	VAL	0	-0.005	0.005	12.654	-0.986	-0.986	0.000	0.000	0.000	0.000
367	A	386	GLY	0	0.015	0.001	15.694	0.484	0.484	0.000	0.000	0.000	0.000
368	A	387	GLU	-1	-0.863	-0.942	18.204	-12.143	-12.143	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.065	0.001	15.361	0.612	0.612	0.000	0.000	0.000	0.000
370	A	389	SER	0	0.014	0.003	18.530	-0.451	-0.451	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.016	-0.025	18.203	0.089	0.089	0.000	0.000	0.000	0.000
372	A	391	GLN	0	-0.013	0.015	20.131	-0.252	-0.252	0.000	0.000	0.000	0.000
373	A	392	TRP	0	-0.011	-0.019	17.726	-0.563	-0.563	0.000	0.000	0.000	0.000
374	A	393	PHE	0	0.019	0.018	20.608	0.260	0.260	0.000	0.000	0.000	0.000
375	A	394	GLN	0	-0.036	0.008	18.086	-0.869	-0.869	0.000	0.000	0.000	0.000
376	A	395	LYS	1	0.924	0.976	18.949	16.270	16.270	0.000	0.000	0.000	0.000
377	A	396	GLY	0	0.045	0.007	22.324	-0.418	-0.418	0.000	0.000	0.000	0.000
378	A	397	SER	0	0.006	-0.002	22.252	-0.135	-0.135	0.000	0.000	0.000	0.000
379	A	398	SER	0	-0.004	-0.012	24.330	0.599	0.599	0.000	0.000	0.000	0.000
380	A	399	ILE	0	0.022	0.020	25.348	-0.452	-0.452	0.000	0.000	0.000	0.000
381	A	400	GLY	0	0.024	0.009	27.460	-0.131	-0.131	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.818	0.914	27.017	11.315	11.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)