FMO DATABASE

FMODB ID: 22R1R

Calculation Name: 2QGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BF7

Base Structure: X-ray

Registration Date: 2023-03-13

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7463479.830237
FMO2-HF: Nuclear repulsion	7303272.191409
FMO2-HF: Total energy	-160207.638828
FMO2-MP2: Total energy	-160679.63813

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:33:SER)

Summations of interaction energy for fragment #1(A:33: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.
-19.236	-17.621	7.695	-4.175	-5.135	0.035

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.029

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	35	GLN	0	0.064	0.018	3.888	-0.659	1.509	-0.017	-1.269	-0.881	0.004
4	A	36	SER	0	0.016	0.011	6.703	0.528	0.528	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.007	0.017	2.083	0.216	-0.268	2.684	-0.847	-1.354	0.004
6	A	38	GLN	0	0.061	0.032	5.399	0.605	0.688	-0.001	-0.002	-0.080	0.000
7	A	39	LYS	1	1.013	1.003	7.736	0.124	0.124	0.000	0.000	0.000	0.000
8	A	40	ASN	0	-0.026	-0.030	9.412	0.105	0.105	0.000	0.000	0.000	0.000
9	A	41	ILE	0	0.019	0.013	6.259	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	42	VAL	0	0.015	0.022	9.762	0.022	0.022	0.000	0.000	0.000	0.000
11	A	43	LYS	1	0.928	0.973	12.461	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.015	-0.003	12.489	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	45	ILE	0	0.052	0.029	11.134	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	46	GLN	0	0.012	-0.004	15.137	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.078	-0.037	17.705	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	48	GLN	0	-0.021	-0.010	15.876	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.006	0.022	18.732	0.008	0.008	0.000	0.000	0.000	0.000
18	A	50	ASN	0	-0.057	-0.036	20.467	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	51	PRO	0	-0.004	0.003	24.227	0.020	0.020	0.000	0.000	0.000	0.000
20	A	52	LEU	0	0.018	0.008	25.463	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	53	LYS	1	0.823	0.890	27.916	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	54	THR	0	-0.028	-0.025	30.728	0.000	0.000	0.000	0.000	0.000	0.000
23	A	55	ILE	0	0.088	0.028	29.779	0.003	0.003	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.796	-0.878	32.204	0.128	0.128	0.000	0.000	0.000	0.000
25	A	57	PRO	0	0.043	0.032	36.020	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.039	-0.024	37.805	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.869	0.939	37.232	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	60	PRO	0	0.080	0.034	38.077	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	PHE	0	0.079	0.037	35.448	0.007	0.007	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.810	-0.877	34.799	0.069	0.069	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.802	-0.893	30.031	0.129	0.129	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.004	-0.001	29.821	0.012	0.012	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.886	0.937	31.781	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	66	PRO	0	-0.068	-0.041	27.646	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.064	0.027	27.444	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.847	0.894	29.403	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.917	0.964	29.379	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.074	-0.007	24.348	0.003	0.003	0.000	0.000	0.000	0.000
39	A	71	ILE	0	0.044	0.018	28.125	0.004	0.004	0.000	0.000	0.000	0.000
40	A	72	GLY	0	0.022	0.020	30.611	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	73	ASN	0	-0.052	-0.048	33.335	0.007	0.007	0.000	0.000	0.000	0.000
42	A	74	ALA	0	0.022	0.035	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	75	GLN	0	0.018	0.010	33.977	0.004	0.004	0.000	0.000	0.000	0.000
44	A	76	TYR	0	0.024	0.022	33.158	0.002	0.002	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.011	-0.009	29.675	0.003	0.003	0.000	0.000	0.000	0.000
46	A	78	GLY	0	0.028	0.025	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.041	-0.028	28.098	0.011	0.011	0.000	0.000	0.000	0.000
48	A	80	GLY	0	0.079	0.046	25.708	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.770	-0.883	26.205	0.239	0.239	0.000	0.000	0.000	0.000
50	A	82	ASN	0	-0.026	-0.029	20.549	0.035	0.035	0.000	0.000	0.000	0.000
51	A	83	THR	0	0.031	0.015	23.866	0.020	0.020	0.000	0.000	0.000	0.000
52	A	84	HIS	1	0.781	0.869	26.822	-0.277	-0.277	0.000	0.000	0.000	0.000
53	A	85	GLY	0	0.088	0.044	29.797	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	86	SER	0	0.027	0.038	27.709	0.010	0.010	0.000	0.000	0.000	0.000
55	A	87	SER	0	-0.031	-0.032	29.887	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	88	GLU	-1	-0.764	-0.858	28.466	0.260	0.260	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.001	0.000	24.777	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	90	PHE	0	0.007	0.007	28.838	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.004	-0.009	32.384	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.020	0.006	27.982	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.768	0.894	29.065	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	94	PHE	0	0.057	0.037	31.903	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	95	ARG	1	0.726	0.833	32.327	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.009	-0.014	28.534	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	97	VAL	0	0.036	0.011	33.101	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.890	0.953	35.914	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	99	TYR	0	-0.037	-0.022	33.908	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.011	-0.006	32.453	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	101	VAL	0	0.008	0.006	36.637	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.089	-0.068	40.302	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.796	-0.878	38.090	0.065	0.065	0.000	0.000	0.000	0.000
72	A	104	MET	0	-0.088	-0.006	33.672	0.000	0.000	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.038	0.031	38.486	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.048	-0.029	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	107	THR	0	-0.011	-0.031	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.012	0.004	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.003	0.000	35.937	0.007	0.007	0.000	0.000	0.000	0.000
78	A	110	ALA	0	0.035	0.015	37.052	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	111	MET	0	-0.009	-0.001	35.916	0.007	0.007	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.743	-0.871	31.606	0.243	0.243	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.807	-0.893	35.492	0.155	0.155	0.000	0.000	0.000	0.000
82	A	114	ASP	-1	-0.811	-0.891	39.134	0.145	0.145	0.000	0.000	0.000	0.000
83	A	115	TRP	0	0.041	0.015	41.782	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	116	GLY	0	0.043	0.018	44.170	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.027	-0.019	43.006	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.017	-0.007	44.049	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.015	0.005	44.647	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	120	LYS	1	0.796	0.884	48.277	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	121	LEU	0	-0.002	0.002	42.815	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	122	ASN	0	0.037	0.028	46.768	0.000	0.000	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.820	-0.901	47.839	0.073	0.073	0.000	0.000	0.000	0.000
92	A	124	TYR	0	0.018	0.019	47.748	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	125	ILE	0	-0.025	-0.014	44.893	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	126	GLN	0	-0.048	-0.029	48.560	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	127	THR	0	-0.053	-0.040	51.890	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.002	0.007	52.535	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.852	0.919	53.541	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	130	GLY	0	-0.014	-0.012	52.752	0.002	0.002	0.000	0.000	0.000	0.000
99	A	131	ASN	0	-0.005	-0.007	50.567	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	132	PRO	0	0.030	0.000	45.331	0.003	0.003	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.870	0.931	45.258	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	134	GLU	-1	-0.794	-0.885	45.718	0.110	0.110	0.000	0.000	0.000	0.000
103	A	135	PHE	0	-0.022	-0.011	46.256	0.001	0.001	0.000	0.000	0.000	0.000
104	A	136	LEU	0	0.004	0.013	40.067	0.002	0.002	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.792	0.883	40.309	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	138	LEU	0	-0.001	-0.014	39.682	0.008	0.008	0.000	0.000	0.000	0.000
107	A	139	LEU	0	0.017	0.014	33.596	0.008	0.008	0.000	0.000	0.000	0.000
108	A	140	TYR	0	-0.004	-0.024	32.281	0.005	0.005	0.000	0.000	0.000	0.000
109	A	141	PRO	0	-0.026	0.011	37.968	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.041	-0.050	36.419	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.813	-0.934	39.649	0.133	0.133	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.781	-0.825	35.217	0.188	0.188	0.000	0.000	0.000	0.000
113	A	145	ILE	0	-0.005	0.001	34.814	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.033	-0.007	38.449	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.042	0.030	40.630	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	148	MET	0	-0.047	-0.005	37.100	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	149	ILE	0	0.018	0.001	40.749	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.829	-0.915	43.501	0.107	0.107	0.000	0.000	0.000	0.000
119	A	151	TRP	0	0.039	0.017	41.036	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	152	MET	0	-0.052	-0.028	39.679	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.849	0.923	45.023	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.862	-0.924	48.062	0.082	0.082	0.000	0.000	0.000	0.000
123	A	155	TYR	0	-0.078	-0.043	45.822	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	156	ASN	0	0.028	-0.014	47.717	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	157	ALA	0	0.005	0.017	50.069	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.861	-0.919	51.088	0.058	0.058	0.000	0.000	0.000	0.000
127	A	159	PRO	0	-0.034	-0.030	52.975	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	SER	0	-0.025	-0.005	52.412	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	161	ASN	0	-0.026	0.000	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.976	0.971	50.828	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.841	0.923	47.147	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	164	LYS	1	0.875	0.951	47.771	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	165	ILE	0	0.004	0.009	42.821	0.001	0.001	0.000	0.000	0.000	0.000
134	A	166	GLN	0	-0.002	0.013	44.617	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	PHE	0	0.023	-0.003	40.744	0.006	0.006	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.008	-0.012	40.864	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.004	0.001	40.351	0.008	0.008	0.000	0.000	0.000	0.000
138	A	170	LEU	0	-0.004	-0.006	35.442	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	171	ASP	-1	-0.799	-0.858	36.814	0.172	0.172	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.005	-0.015	38.892	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	173	LYS	1	0.814	0.868	36.922	-0.168	-0.168	0.000	0.000	0.000	0.000
142	A	174	ALA	0	-0.019	-0.009	40.814	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.019	-0.001	44.618	0.000	0.000	0.000	0.000	0.000	0.000
144	A	176	ASP	-1	-0.761	-0.849	47.651	0.093	0.093	0.000	0.000	0.000	0.000
145	A	177	GLN	0	0.052	0.012	50.466	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.002	0.000	53.193	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.033	-0.034	49.337	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	PHE	0	0.038	0.015	51.094	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.033	-0.026	54.414	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.903	0.954	52.481	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	183	VAL	0	-0.037	-0.006	53.381	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.008	0.002	56.092	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.804	-0.881	59.171	0.060	0.060	0.000	0.000	0.000	0.000
154	A	186	TYR	0	0.029	0.019	58.011	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	187	VAL	0	0.013	-0.002	59.196	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	ARG	1	0.847	0.908	61.745	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.052	-0.011	63.157	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	190	HIS	0	-0.075	-0.056	61.913	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	191	ARG	1	0.770	0.858	59.145	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	192	PRO	0	0.066	0.035	64.641	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.908	-0.957	67.222	0.039	0.039	0.000	0.000	0.000	0.000
162	A	194	LEU	0	-0.007	-0.010	61.664	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.049	-0.011	63.220	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.042	0.017	63.815	0.002	0.002	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.896	-0.949	61.507	0.049	0.049	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.008	-0.013	58.266	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.888	-0.961	59.392	0.056	0.056	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.852	-0.905	60.682	0.058	0.058	0.000	0.000	0.000	0.000
169	A	201	ASN	0	-0.081	-0.056	57.405	0.003	0.003	0.000	0.000	0.000	0.000
170	A	202	TYR	0	0.059	-0.001	52.999	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	LYS	1	0.806	0.912	56.754	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.874	-0.937	57.608	0.065	0.065	0.000	0.000	0.000	0.000
173	A	205	LEU	0	-0.018	-0.006	50.538	0.003	0.003	0.000	0.000	0.000	0.000
174	A	206	SER	0	-0.023	-0.032	52.886	0.004	0.004	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.033	0.000	53.750	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.056	-0.028	51.099	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	THR	0	0.010	-0.014	48.115	0.002	0.002	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.013	0.013	47.535	0.003	0.003	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.078	-0.072	43.863	0.008	0.008	0.000	0.000	0.000	0.000
180	A	212	ILE	0	0.058	0.024	39.379	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	213	GLN	0	-0.015	-0.004	42.667	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.868	-0.904	43.895	0.105	0.105	0.000	0.000	0.000	0.000
183	A	215	TYR	0	0.087	0.038	45.655	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	216	MET	0	-0.010	-0.014	39.737	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	217	LYS	1	0.923	0.973	44.995	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.013	0.029	47.835	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.025	0.001	49.014	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.083	0.027	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LYS	1	0.975	0.990	50.285	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.028	-0.008	52.831	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.841	0.934	45.563	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.842	-0.931	49.608	0.072	0.072	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.903	0.965	51.560	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	226	PHE	0	0.005	-0.004	51.367	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	227	LYS	1	0.912	0.962	47.198	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	228	ALA	0	-0.021	-0.013	50.181	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	229	ASN	0	-0.005	-0.003	53.259	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	230	ALA	0	-0.008	0.005	50.409	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.801	-0.876	50.109	0.064	0.064	0.000	0.000	0.000	0.000
200	A	232	ARG	1	0.834	0.916	51.982	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.028	0.014	54.710	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	234	ALA	0	-0.001	-0.003	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	235	ARG	1	0.821	0.887	51.051	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	236	LEU	0	0.004	0.010	54.807	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	237	LEU	0	-0.043	-0.007	54.971	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.827	0.885	50.834	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.823	-0.839	54.409	0.047	0.047	0.000	0.000	0.000	0.000
208	A	240	GLU	-1	-0.785	-0.862	53.847	0.046	0.046	0.000	0.000	0.000	0.000
209	A	252	GLU	-1	-0.856	-0.927	56.198	0.054	0.054	0.000	0.000	0.000	0.000
210	A	253	TYR	0	0.009	-0.029	54.959	0.004	0.004	0.000	0.000	0.000	0.000
211	A	254	ILE	0	0.018	0.017	50.168	0.002	0.002	0.000	0.000	0.000	0.000
212	A	255	TRP	0	0.044	0.014	46.211	0.004	0.004	0.000	0.000	0.000	0.000
213	A	256	ALA	0	0.019	0.039	51.113	0.004	0.004	0.000	0.000	0.000	0.000
214	A	257	LYS	1	0.862	0.932	50.968	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	258	ALA	0	0.005	0.020	47.042	0.002	0.002	0.000	0.000	0.000	0.000
216	A	259	THR	0	0.012	-0.016	47.731	0.005	0.005	0.000	0.000	0.000	0.000
217	A	260	ALA	0	0.026	0.017	49.278	0.003	0.003	0.000	0.000	0.000	0.000
218	A	261	SER	0	-0.044	-0.032	46.732	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.020	0.016	44.918	0.003	0.003	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.022	-0.009	45.625	0.004	0.004	0.000	0.000	0.000	0.000
221	A	264	GLU	-1	-0.877	-0.931	46.494	0.080	0.080	0.000	0.000	0.000	0.000
222	A	265	LYS	1	0.858	0.945	41.905	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	266	PHE	0	-0.005	-0.008	43.048	0.004	0.004	0.000	0.000	0.000	0.000
224	A	267	THR	0	-0.011	-0.023	44.143	0.002	0.002	0.000	0.000	0.000	0.000
225	A	268	THR	0	-0.035	-0.036	43.153	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	269	MET	0	-0.049	-0.016	38.743	0.005	0.005	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.032	-0.017	40.524	0.007	0.007	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.004	0.015	42.974	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	272	PRO	0	-0.025	-0.011	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	273	ASN	0	-0.025	-0.026	41.420	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	274	ASP	-1	-0.784	-0.877	36.184	0.138	0.138	0.000	0.000	0.000	0.000
232	A	275	TYR	0	-0.049	-0.038	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	276	PRO	0	0.019	0.007	30.770	0.004	0.004	0.000	0.000	0.000	0.000
234	A	277	SER	0	-0.011	-0.024	32.462	0.000	0.000	0.000	0.000	0.000	0.000
235	A	278	ILE	0	-0.001	0.010	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	279	ILE	0	-0.002	0.002	29.899	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	280	LYS	1	0.874	0.952	30.968	-0.141	-0.141	0.000	0.000	0.000	0.000
238	A	281	LEU	0	0.009	0.011	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	282	HIS	1	0.833	0.887	33.303	-0.185	-0.185	0.000	0.000	0.000	0.000
240	A	283	GLU	-1	-0.765	-0.868	30.011	0.223	0.223	0.000	0.000	0.000	0.000
241	A	284	GLN	0	-0.016	-0.005	33.016	0.000	0.000	0.000	0.000	0.000	0.000
242	A	285	TYR	0	0.021	-0.005	35.011	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.042	-0.002	32.670	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	287	ALA	0	0.011	0.002	33.128	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	288	ASP	-1	-0.786	-0.890	35.060	0.099	0.099	0.000	0.000	0.000	0.000
246	A	289	HIS	0	-0.060	-0.046	38.757	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	290	ALA	0	0.006	-0.003	35.688	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	291	MET	0	-0.036	-0.004	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	292	TRP	0	0.105	0.048	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.002	0.008	40.272	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	294	GLN	0	-0.008	0.005	39.160	0.001	0.001	0.000	0.000	0.000	0.000
252	A	295	GLU	-1	-0.973	-0.992	41.464	0.071	0.071	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.041	-0.017	43.965	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.026	-0.012	44.532	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	298	GLY	0	0.001	0.011	44.279	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	299	GLY	0	-0.012	0.000	43.228	0.004	0.004	0.000	0.000	0.000	0.000
257	A	300	LYS	1	0.865	0.961	36.551	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	301	THR	0	0.038	0.002	36.796	0.001	0.001	0.000	0.000	0.000	0.000
259	A	302	MET	0	-0.067	-0.024	34.452	0.006	0.006	0.000	0.000	0.000	0.000
260	A	303	VAL	0	0.049	0.018	31.946	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	304	TRP	0	-0.006	-0.002	31.548	0.013	0.013	0.000	0.000	0.000	0.000
262	A	305	ALA	0	0.007	-0.008	30.337	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	306	HIS	0	-0.018	-0.019	24.550	0.005	0.005	0.000	0.000	0.000	0.000
264	A	307	ASN	0	-0.012	-0.034	21.655	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	308	ILE	0	0.003	0.007	22.519	0.005	0.005	0.000	0.000	0.000	0.000
266	A	309	HIS	1	0.826	0.895	24.781	-0.255	-0.255	0.000	0.000	0.000	0.000
267	A	310	ILE	0	-0.028	0.002	24.450	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	311	ALA	0	0.004	0.007	21.564	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	312	LYS	1	0.793	0.891	19.811	-0.294	-0.294	0.000	0.000	0.000	0.000
270	A	313	GLY	0	0.017	0.012	20.889	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	314	ILE	0	0.010	0.022	19.930	0.014	0.014	0.000	0.000	0.000	0.000
272	A	315	ILE	0	-0.026	-0.012	18.276	0.052	0.052	0.000	0.000	0.000	0.000
273	A	316	ASP	-1	-0.767	-0.866	19.340	0.463	0.463	0.000	0.000	0.000	0.000
274	A	317	GLU	-1	-0.947	-0.980	20.999	0.325	0.325	0.000	0.000	0.000	0.000
275	A	318	LYS	1	0.933	0.965	22.177	-0.407	-0.407	0.000	0.000	0.000	0.000
276	A	319	LEU	0	-0.013	-0.001	25.539	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	320	TYR	0	-0.027	-0.016	25.613	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	321	PRO	0	0.009	0.015	25.154	0.016	0.016	0.000	0.000	0.000	0.000
279	A	322	TYR	0	0.049	0.010	26.314	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	323	VAL	0	-0.008	-0.002	24.546	0.008	0.008	0.000	0.000	0.000	0.000
281	A	324	ALA	0	0.017	0.007	27.680	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	325	GLY	0	0.002	0.000	27.054	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	326	GLN	0	0.001	-0.005	25.712	0.006	0.006	0.000	0.000	0.000	0.000
284	A	327	PHE	0	-0.034	-0.009	26.882	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.035	-0.007	30.083	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	329	LYS	1	0.815	0.899	24.895	-0.155	-0.155	0.000	0.000	0.000	0.000
287	A	330	GLU	-1	-0.888	-0.949	27.901	0.130	0.130	0.000	0.000	0.000	0.000
288	A	331	ARG	1	0.783	0.865	29.798	-0.121	-0.121	0.000	0.000	0.000	0.000
289	A	332	LEU	0	-0.031	-0.005	31.871	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	333	ASP	-1	-0.786	-0.876	28.102	0.059	0.059	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.130	-0.096	26.598	0.029	0.029	0.000	0.000	0.000	0.000
292	A	335	ASN	0	0.009	0.001	29.456	0.001	0.001	0.000	0.000	0.000	0.000
293	A	336	TYR	0	-0.028	-0.017	27.310	0.002	0.002	0.000	0.000	0.000	0.000
294	A	337	VAL	0	-0.004	0.001	26.324	0.003	0.003	0.000	0.000	0.000	0.000
295	A	338	THR	0	0.006	-0.004	23.694	0.016	0.016	0.000	0.000	0.000	0.000
296	A	339	ILE	0	-0.018	-0.007	23.831	0.015	0.015	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.045	0.021	21.773	0.000	0.000	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.069	-0.016	22.644	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	342	THR	0	0.013	-0.022	17.555	0.033	0.033	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.030	0.008	20.168	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.038	-0.037	16.898	0.058	0.058	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.806	-0.884	19.123	0.472	0.472	0.000	0.000	0.000	0.000
303	A	346	GLY	0	0.029	0.024	22.029	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	347	ASN	0	0.023	0.019	25.708	0.034	0.034	0.000	0.000	0.000	0.000
305	A	348	PHE	0	-0.025	-0.015	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	349	THR	0	0.036	0.019	29.629	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	350	LEU	0	-0.028	0.000	30.312	0.010	0.010	0.000	0.000	0.000	0.000
308	A	351	TYR	0	-0.038	-0.029	32.955	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	352	SER	0	-0.013	-0.020	33.811	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	353	GLU	-1	-0.800	-0.913	30.923	0.300	0.300	0.000	0.000	0.000	0.000
311	A	354	TYR	0	-0.026	0.006	27.049	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	355	ASN	0	0.004	0.002	30.251	0.001	0.001	0.000	0.000	0.000	0.000
313	A	356	PRO	0	-0.040	-0.007	31.959	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	357	SER	0	0.028	-0.004	35.736	0.005	0.005	0.000	0.000	0.000	0.000
315	A	358	THR	0	-0.015	-0.022	37.054	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	359	GLY	0	0.022	0.023	38.745	0.009	0.009	0.000	0.000	0.000	0.000
317	A	360	GLY	0	0.021	0.006	39.820	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	361	LYS	1	0.926	0.966	40.705	-0.151	-0.151	0.000	0.000	0.000	0.000
319	A	362	ILE	0	0.015	0.005	36.930	0.007	0.007	0.000	0.000	0.000	0.000
320	A	363	THR	0	0.021	0.014	34.250	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	364	THR	0	-0.083	-0.068	31.831	0.002	0.002	0.000	0.000	0.000	0.000
322	A	365	ASP	-1	-0.798	-0.873	27.375	0.375	0.375	0.000	0.000	0.000	0.000
323	A	366	THR	0	-0.076	-0.066	24.731	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	367	ILE	0	-0.045	-0.024	20.637	0.021	0.021	0.000	0.000	0.000	0.000
325	A	368	PRO	0	0.050	0.032	20.270	0.026	0.026	0.000	0.000	0.000	0.000
326	A	369	GLN	0	-0.004	0.006	16.118	0.088	0.088	0.000	0.000	0.000	0.000
327	A	370	ASP	-1	-0.755	-0.875	11.847	1.899	1.899	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.032	-0.017	10.430	0.064	0.064	0.000	0.000	0.000	0.000
329	A	372	LYS	1	0.894	0.940	3.736	-9.860	-9.397	0.010	-0.215	-0.258	0.002
330	A	373	SER	0	0.032	0.014	8.322	0.313	0.313	0.000	0.000	0.000	0.000
331	A	374	PHE	0	0.007	0.004	10.265	0.054	0.054	0.000	0.000	0.000	0.000
332	A	375	ASN	0	0.035	0.010	11.913	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	376	TYR	0	0.035	0.013	12.776	-0.140	-0.140	0.000	0.000	0.000	0.000
334	A	377	THR	0	-0.086	-0.040	9.396	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	378	LEU	0	-0.010	-0.015	11.598	-0.173	-0.173	0.000	0.000	0.000	0.000
336	A	379	GLY	0	0.013	0.011	14.962	-0.107	-0.107	0.000	0.000	0.000	0.000
337	A	380	LYS	1	0.865	0.934	12.646	-0.844	-0.844	0.000	0.000	0.000	0.000
338	A	381	VAL	0	0.001	0.015	14.874	-0.089	-0.089	0.000	0.000	0.000	0.000
339	A	382	PRO	0	0.002	0.001	16.928	0.001	0.001	0.000	0.000	0.000	0.000
340	A	383	TYR	0	-0.046	-0.023	20.337	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	384	LYS	1	0.979	0.980	21.514	-0.174	-0.174	0.000	0.000	0.000	0.000
342	A	385	MET	0	0.017	0.020	23.495	0.030	0.030	0.000	0.000	0.000	0.000
343	A	386	PHE	0	-0.057	-0.024	17.334	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	387	LEU	0	0.065	0.047	22.590	0.030	0.030	0.000	0.000	0.000	0.000
345	A	388	LEU	0	-0.005	-0.015	15.656	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	389	ASP	-1	-0.705	-0.818	20.355	0.150	0.150	0.000	0.000	0.000	0.000
347	A	390	ASN	0	-0.006	-0.025	16.898	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	391	ARG	1	0.808	0.878	17.316	-0.139	-0.139	0.000	0.000	0.000	0.000
349	A	392	HIS	0	-0.051	-0.039	19.701	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	393	LEU	0	-0.029	0.006	15.048	-0.031	-0.031	0.000	0.000	0.000	0.000
351	A	394	LYS	1	0.886	0.918	16.399	0.084	0.084	0.000	0.000	0.000	0.000
352	A	395	GLY	0	0.030	0.013	13.995	0.033	0.033	0.000	0.000	0.000	0.000
353	A	396	GLN	0	-0.014	-0.026	7.904	-0.045	-0.045	0.000	0.000	0.000	0.000
354	A	397	ALA	0	0.022	0.013	9.664	0.139	0.139	0.000	0.000	0.000	0.000
355	A	398	GLU	-1	-0.752	-0.836	11.985	0.000	0.000	0.000	0.000	0.000	0.000
356	A	399	LYS	1	0.949	0.960	5.281	2.568	2.568	0.000	0.000	0.000	0.000
357	A	400	TRP	0	-0.039	-0.017	6.962	0.047	0.047	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.019	0.013	8.609	0.312	0.312	0.000	0.000	0.000	0.000
359	A	402	LYS	1	0.890	0.945	10.876	0.010	0.010	0.000	0.000	0.000	0.000
360	A	403	ALA	0	-0.053	0.000	5.676	-0.041	-0.041	0.000	0.000	0.000	0.000
361	A	404	LYS	1	0.867	0.931	7.396	-0.887	-0.887	0.000	0.000	0.000	0.000
362	A	405	ARG	1	0.824	0.900	1.991	-14.941	-15.556	5.019	-1.842	-2.562	0.025
363	A	406	PRO	0	0.047	0.034	8.996	-0.402	-0.402	0.000	0.000	0.000	0.000
364	A	407	LEU	0	-0.020	-0.009	12.274	0.065	0.065	0.000	0.000	0.000	0.000
365	A	408	LEU	0	0.004	0.009	15.262	-0.058	-0.058	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.061	-0.032	18.223	-0.065	-0.065	0.000	0.000	0.000	0.000
367	A	410	ILE	0	0.051	0.030	21.568	0.004	0.004	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.059	0.036	24.829	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	412	GLY	0	0.025	-0.010	28.208	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	413	GLN	0	-0.044	-0.023	30.322	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	414	ILE	0	0.034	0.021	26.159	0.020	0.020	0.000	0.000	0.000	0.000
372	A	415	LEU	0	-0.002	0.013	28.854	0.008	0.008	0.000	0.000	0.000	0.000
373	A	416	PRO	0	0.001	-0.020	29.258	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	417	ASN	0	-0.057	-0.034	23.506	0.030	0.030	0.000	0.000	0.000	0.000
375	A	418	SER	0	-0.012	-0.006	22.674	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	419	SER	0	-0.032	-0.017	18.428	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.055	0.032	20.164	0.035	0.035	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.085	-0.076	15.267	0.086	0.086	0.000	0.000	0.000	0.000
379	A	422	PHE	0	0.028	0.024	16.241	0.013	0.013	0.000	0.000	0.000	0.000
380	A	423	ASP	-1	-0.901	-0.960	10.014	1.983	1.983	0.000	0.000	0.000	0.000
381	A	424	THR	0	-0.025	-0.024	12.114	-0.230	-0.230	0.000	0.000	0.000	0.000
382	A	425	SER	0	-0.030	-0.032	11.414	0.229	0.229	0.000	0.000	0.000	0.000
383	A	426	LEU	0	-0.002	-0.008	12.488	-0.124	-0.124	0.000	0.000	0.000	0.000
384	A	427	LEU	0	-0.017	-0.016	14.224	-0.098	-0.098	0.000	0.000	0.000	0.000
385	A	428	GLU	-1	-0.759	-0.845	14.689	0.601	0.601	0.000	0.000	0.000	0.000
386	A	429	GLN	0	0.025	0.011	16.725	-0.113	-0.113	0.000	0.000	0.000	0.000
387	A	430	PHE	0	0.011	-0.011	18.490	-0.043	-0.043	0.000	0.000	0.000	0.000
388	A	431	ASP	-1	-0.767	-0.859	19.332	0.205	0.205	0.000	0.000	0.000	0.000
389	A	432	ILE	0	-0.039	-0.023	21.293	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	433	ILE	0	-0.034	0.001	17.471	0.034	0.034	0.000	0.000	0.000	0.000
391	A	434	PHE	0	0.024	0.001	21.481	-0.032	-0.032	0.000	0.000	0.000	0.000
392	A	435	HIS	0	0.004	0.037	18.216	0.032	0.032	0.000	0.000	0.000	0.000
393	A	436	ILE	0	0.005	-0.020	21.498	-0.048	-0.048	0.000	0.000	0.000	0.000
394	A	437	ARG	1	0.862	0.951	19.614	-0.370	-0.370	0.000	0.000	0.000	0.000
395	A	438	LYS	1	0.831	0.888	21.786	-0.334	-0.334	0.000	0.000	0.000	0.000
396	A	439	THR	0	-0.032	-0.004	24.678	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	440	SER	0	-0.010	-0.036	27.042	0.002	0.002	0.000	0.000	0.000	0.000
398	A	441	PRO	0	0.047	0.019	30.319	0.002	0.002	0.000	0.000	0.000	0.000
399	A	442	SER	0	-0.089	-0.027	32.615	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	443	HIS	1	0.905	0.918	34.560	-0.195	-0.195	0.000	0.000	0.000	0.000
401	A	444	ILE	0	0.011	0.019	37.470	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	445	LYS	1	0.828	0.922	40.506	-0.134	-0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)