FMO DATABASE

FMODB ID: QN88Y

Calculation Name: 1A12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A12

Chain ID: A

ChEMBL ID:

UniProt ID: P18754

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6736960.825784
FMO2-HF: Nuclear repulsion	6584444.656807
FMO2-HF: Total energy	-152516.168977
FMO2-MP2: Total energy	-152953.983285

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:21:LYS)

Summations of interaction energy for fragment #1(A:21: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.
-64.8	-63.26	3.437	-1.494	-3.483	-0.008

Interaction energy analysis for fragmet #1(A:21:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.971

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	23	VAL	0	-0.048	-0.023	2.165	-4.255	-2.924	3.437	-1.453	-3.315	-0.008
4	A	24	LYS	1	0.948	0.981	4.434	34.572	34.781	0.000	-0.041	-0.168	0.000
5	A	25	VAL	0	-0.004	0.009	7.906	-2.863	-2.863	0.000	0.000	0.000	0.000
6	A	26	SER	0	0.005	-0.007	10.571	1.742	1.742	0.000	0.000	0.000	0.000
7	A	27	HIS	0	0.053	0.038	13.976	-0.148	-0.148	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.872	0.928	17.038	14.970	14.970	0.000	0.000	0.000	0.000
9	A	29	SER	0	-0.008	-0.032	20.206	0.630	0.630	0.000	0.000	0.000	0.000
10	A	30	HIS	0	-0.035	-0.016	15.823	0.231	0.231	0.000	0.000	0.000	0.000
11	A	31	SER	0	0.035	0.028	20.688	0.298	0.298	0.000	0.000	0.000	0.000
12	A	32	THR	0	-0.032	-0.025	19.900	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.890	-0.963	22.492	-10.949	-10.949	0.000	0.000	0.000	0.000
14	A	34	PRO	0	-0.020	0.003	25.121	0.038	0.038	0.000	0.000	0.000	0.000
15	A	35	GLY	0	0.037	0.014	27.159	0.286	0.286	0.000	0.000	0.000	0.000
16	A	36	LEU	0	0.001	0.003	30.406	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	37	VAL	0	0.055	0.021	31.368	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	38	LEU	0	-0.053	-0.025	34.025	0.304	0.304	0.000	0.000	0.000	0.000
19	A	39	THR	0	-0.012	-0.003	36.815	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.027	-0.014	39.085	0.188	0.188	0.000	0.000	0.000	0.000
21	A	41	GLY	0	0.028	0.017	41.927	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	42	GLN	0	-0.008	-0.042	44.443	0.131	0.131	0.000	0.000	0.000	0.000
23	A	43	GLY	0	-0.017	-0.035	42.477	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.915	-0.962	43.470	-6.723	-6.723	0.000	0.000	0.000	0.000
25	A	45	VAL	0	-0.022	-0.006	40.082	0.043	0.043	0.000	0.000	0.000	0.000
26	A	46	GLY	0	0.076	0.034	39.381	-0.171	-0.171	0.000	0.000	0.000	0.000
27	A	47	GLN	0	0.036	0.008	37.367	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	48	LEU	0	-0.020	-0.011	37.624	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.019	0.016	37.047	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	50	LEU	0	-0.064	-0.044	37.998	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	51	GLY	0	0.019	0.000	40.522	0.188	0.188	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.914	-0.972	42.130	-6.802	-6.802	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.018	-0.007	44.787	0.141	0.141	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.099	-0.042	44.483	0.154	0.154	0.000	0.000	0.000	0.000
35	A	55	MET	0	0.050	0.038	44.970	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.845	-0.904	46.623	-6.306	-6.306	0.000	0.000	0.000	0.000
37	A	57	ARG	1	0.857	0.940	43.998	6.811	6.811	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.985	1.005	46.219	5.854	5.854	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.917	0.948	46.319	6.314	6.314	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.025	0.016	41.111	0.012	0.012	0.000	0.000	0.000	0.000
41	A	61	ALA	0	-0.024	-0.019	41.669	0.147	0.147	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.013	-0.008	36.431	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.002	0.014	35.092	0.156	0.156	0.000	0.000	0.000	0.000
44	A	64	SER	0	-0.051	-0.029	35.290	-0.162	-0.162	0.000	0.000	0.000	0.000
45	A	65	ILE	0	0.039	0.018	29.116	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	66	PRO	0	-0.035	-0.020	28.938	0.044	0.044	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.794	-0.845	23.876	-12.318	-12.318	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.874	-0.920	26.476	-10.343	-10.343	0.000	0.000	0.000	0.000
49	A	69	VAL	0	-0.028	-0.025	25.953	-0.489	-0.489	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.041	-0.019	21.868	0.087	0.087	0.000	0.000	0.000	0.000
51	A	71	GLN	0	-0.032	-0.034	23.748	-0.609	-0.609	0.000	0.000	0.000	0.000
52	A	72	ALA	0	-0.002	0.001	26.361	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.887	-0.948	27.568	-10.860	-10.860	0.000	0.000	0.000	0.000
54	A	74	ALA	0	-0.029	-0.013	30.442	0.092	0.092	0.000	0.000	0.000	0.000
55	A	75	GLY	0	0.052	0.035	33.396	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	76	GLY	0	-0.019	-0.027	33.895	0.251	0.251	0.000	0.000	0.000	0.000
57	A	77	MET	0	-0.003	-0.018	36.780	0.234	0.234	0.000	0.000	0.000	0.000
58	A	78	HIS	0	-0.013	-0.003	30.432	0.347	0.347	0.000	0.000	0.000	0.000
59	A	79	THR	0	-0.009	0.003	32.379	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	80	VAL	0	0.005	0.011	26.458	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	81	CYS	0	-0.047	-0.017	27.888	0.027	0.027	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.008	0.012	20.204	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.054	0.022	22.683	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.927	0.956	20.805	13.319	13.319	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.109	-0.095	19.390	-0.898	-0.898	0.000	0.000	0.000	0.000
66	A	86	GLY	0	-0.076	-0.034	17.855	-0.792	-0.792	0.000	0.000	0.000	0.000
67	A	87	GLN	0	-0.001	-0.009	18.892	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	88	VAL	0	0.042	0.024	21.554	0.143	0.143	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.012	-0.027	24.102	0.370	0.370	0.000	0.000	0.000	0.000
70	A	90	SER	0	-0.030	-0.028	27.834	0.002	0.002	0.000	0.000	0.000	0.000
71	A	91	PHE	0	-0.009	0.003	30.298	0.096	0.096	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.047	0.024	34.075	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	93	CYS	0	0.057	0.026	36.650	0.012	0.012	0.000	0.000	0.000	0.000
74	A	94	ASN	0	0.019	-0.014	32.645	-0.449	-0.449	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.858	-0.924	35.530	-7.648	-7.648	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.945	-0.996	34.644	-8.179	-8.179	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.029	-0.005	31.581	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	98	ALA	0	-0.002	0.002	30.079	-0.353	-0.353	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.009	0.006	29.583	-0.387	-0.387	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.007	0.023	26.814	-0.267	-0.267	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.820	0.897	26.643	8.908	8.908	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.874	-0.924	29.135	-8.357	-8.357	0.000	0.000	0.000	0.000
83	A	103	THR	0	0.001	0.010	32.102	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.046	-0.033	35.397	0.247	0.247	0.000	0.000	0.000	0.000
85	A	105	VAL	0	-0.074	-0.026	37.396	0.205	0.205	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.858	-0.935	39.348	-6.959	-6.959	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.094	0.059	41.360	0.014	0.014	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.109	-0.052	35.968	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	109	GLU	-1	-0.848	-0.947	35.745	-7.898	-7.898	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.014	0.018	36.826	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.060	-0.017	35.923	0.098	0.098	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.031	-0.019	32.068	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.010	0.003	31.073	0.165	0.165	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.869	0.939	23.230	11.447	11.447	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.015	0.001	23.165	0.173	0.173	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.971	-0.984	22.388	-11.930	-11.930	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.009	-0.006	17.697	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	118	GLN	0	-0.030	-0.013	15.550	-0.806	-0.806	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.829	-0.900	12.350	-20.826	-20.826	0.000	0.000	0.000	0.000
100	A	120	LYS	1	0.912	0.971	13.224	18.378	18.378	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.003	-0.005	14.595	-1.068	-1.068	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.068	-0.048	14.602	0.309	0.309	0.000	0.000	0.000	0.000
103	A	123	GLN	0	0.018	0.011	17.634	0.070	0.070	0.000	0.000	0.000	0.000
104	A	124	VAL	0	-0.013	-0.006	20.671	-0.339	-0.339	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.005	-0.014	23.515	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	126	ALA	0	0.027	0.011	26.520	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	127	GLY	0	0.040	0.020	29.647	0.111	0.111	0.000	0.000	0.000	0.000
108	A	128	ASP	-1	-0.961	-0.991	32.439	-8.150	-8.150	0.000	0.000	0.000	0.000
109	A	129	SER	0	-0.030	-0.023	33.986	0.250	0.250	0.000	0.000	0.000	0.000
110	A	130	HIS	0	-0.001	0.034	27.760	-0.397	-0.397	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.016	0.005	25.530	0.209	0.209	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.005	0.005	23.059	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	133	ALA	0	0.008	0.001	19.968	0.179	0.179	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.030	0.003	15.820	-0.280	-0.280	0.000	0.000	0.000	0.000
115	A	135	THR	0	0.022	-0.003	11.980	0.478	0.478	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.836	-0.927	10.720	-25.064	-25.064	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.864	-0.924	8.027	-29.114	-29.114	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.013	0.006	9.793	-1.398	-1.398	0.000	0.000	0.000	0.000
119	A	139	ARG	1	0.728	0.841	10.376	22.400	22.400	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.048	0.032	14.077	0.382	0.382	0.000	0.000	0.000	0.000
121	A	141	PHE	0	-0.016	-0.017	14.751	0.059	0.059	0.000	0.000	0.000	0.000
122	A	142	LEU	0	-0.009	-0.001	19.685	0.178	0.178	0.000	0.000	0.000	0.000
123	A	143	TRP	0	-0.045	-0.024	21.804	-0.327	-0.327	0.000	0.000	0.000	0.000
124	A	144	GLY	0	0.049	0.029	26.379	0.060	0.060	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.061	-0.068	30.186	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	146	PHE	0	0.030	0.017	27.965	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	147	ARG	1	0.925	0.957	33.596	8.113	8.113	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.756	-0.864	37.363	-7.901	-7.901	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.010	-0.018	39.705	0.095	0.095	0.000	0.000	0.000	0.000
130	A	150	ASN	0	-0.067	-0.022	42.868	0.279	0.279	0.000	0.000	0.000	0.000
131	A	151	GLY	0	-0.005	-0.004	41.911	0.142	0.142	0.000	0.000	0.000	0.000
132	A	152	VAL	0	-0.008	0.001	36.005	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	153	ILE	0	-0.031	-0.010	34.548	0.128	0.128	0.000	0.000	0.000	0.000
134	A	154	GLY	0	0.024	0.017	33.180	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.015	0.019	26.516	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.009	-0.010	23.305	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.892	-0.936	27.572	-10.270	-10.270	0.000	0.000	0.000	0.000
138	A	158	PRO	0	0.038	0.000	30.381	0.112	0.112	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.035	-0.027	34.143	0.129	0.129	0.000	0.000	0.000	0.000
140	A	160	LYS	1	0.829	0.924	29.819	9.824	9.824	0.000	0.000	0.000	0.000
141	A	161	LYS	1	0.929	0.985	31.116	8.135	8.135	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.060	-0.044	25.933	0.063	0.063	0.000	0.000	0.000	0.000
143	A	163	MET	0	0.019	0.024	28.926	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.007	0.021	24.502	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	165	PRO	0	0.020	0.012	21.032	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	166	VAL	0	0.008	0.020	21.379	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	167	GLN	0	0.006	0.004	14.013	-0.825	-0.825	0.000	0.000	0.000	0.000
148	A	168	VAL	0	0.007	0.011	18.218	0.521	0.521	0.000	0.000	0.000	0.000
149	A	169	GLN	0	-0.055	-0.040	10.271	0.208	0.208	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.017	-0.003	15.425	0.939	0.939	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.938	-0.971	13.987	-19.753	-19.753	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.036	-0.012	11.874	-2.142	-2.142	0.000	0.000	0.000	0.000
153	A	173	PRO	0	-0.028	-0.015	8.906	1.312	1.312	0.000	0.000	0.000	0.000
154	A	174	VAL	0	0.023	0.008	12.133	0.956	0.956	0.000	0.000	0.000	0.000
155	A	175	VAL	0	-0.011	-0.009	13.809	-0.915	-0.915	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.854	0.939	16.198	13.501	13.501	0.000	0.000	0.000	0.000
157	A	177	VAL	0	0.007	0.008	19.919	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.001	-0.004	22.499	0.250	0.250	0.000	0.000	0.000	0.000
159	A	179	SER	0	0.048	0.009	26.268	-0.326	-0.326	0.000	0.000	0.000	0.000
160	A	180	GLY	0	-0.006	0.011	29.171	0.174	0.174	0.000	0.000	0.000	0.000
161	A	181	ASN	0	0.023	-0.001	32.666	-0.256	-0.256	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.832	-0.919	33.465	-8.817	-8.817	0.000	0.000	0.000	0.000
163	A	183	HIS	0	-0.066	-0.033	30.364	0.110	0.110	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.058	0.043	23.403	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	185	VAL	0	-0.047	-0.032	25.268	0.028	0.028	0.000	0.000	0.000	0.000
166	A	186	MET	0	-0.003	-0.006	20.004	-0.423	-0.423	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.021	0.004	19.392	0.293	0.293	0.000	0.000	0.000	0.000
168	A	188	THR	0	0.059	0.011	15.632	-0.654	-0.654	0.000	0.000	0.000	0.000
169	A	189	ALA	0	0.003	-0.008	12.470	0.666	0.666	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.892	-0.935	13.526	-22.491	-22.491	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.049	-0.032	15.996	1.078	1.078	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.855	-0.923	18.808	-14.548	-14.548	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.012	0.005	20.538	-0.323	-0.323	0.000	0.000	0.000	0.000
174	A	194	TYR	0	0.024	0.003	19.127	0.698	0.698	0.000	0.000	0.000	0.000
175	A	195	THR	0	-0.023	-0.012	23.384	0.023	0.023	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.016	-0.013	24.431	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.072	0.042	28.326	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	198	CYS	0	-0.016	0.001	31.253	0.246	0.246	0.000	0.000	0.000	0.000
179	A	199	GLY	0	0.019	-0.010	34.387	-0.190	-0.190	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.886	-0.958	35.775	-7.544	-7.544	0.000	0.000	0.000	0.000
181	A	201	GLN	0	0.032	0.025	38.438	0.204	0.204	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.006	0.015	36.898	0.028	0.028	0.000	0.000	0.000	0.000
183	A	203	GLN	0	0.081	0.028	33.815	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.014	-0.002	30.116	-0.329	-0.329	0.000	0.000	0.000	0.000
185	A	205	GLY	0	0.001	0.009	30.411	-0.351	-0.351	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.818	0.899	28.210	10.935	10.935	0.000	0.000	0.000	0.000
187	A	207	VAL	0	-0.034	-0.018	32.044	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.046	0.037	34.778	0.222	0.222	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.895	-0.970	36.170	-8.626	-8.626	0.000	0.000	0.000	0.000
190	A	210	LEU	0	-0.116	-0.049	35.863	0.179	0.179	0.000	0.000	0.000	0.000
191	A	211	PHE	0	0.011	0.000	35.887	0.019	0.019	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.011	0.014	41.184	0.182	0.182	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.034	-0.027	43.754	0.044	0.044	0.000	0.000	0.000	0.000
194	A	214	ARG	1	0.919	0.960	39.692	7.719	7.719	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.092	0.071	42.985	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.052	0.005	38.780	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	217	ARG	1	0.841	0.882	37.964	7.468	7.468	0.000	0.000	0.000	0.000
198	A	218	GLN	0	-0.028	-0.010	39.268	0.030	0.030	0.000	0.000	0.000	0.000
199	A	219	GLY	0	0.010	0.004	36.772	0.018	0.018	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.021	0.019	34.565	-0.271	-0.271	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.869	-0.941	31.179	-9.164	-9.164	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.911	0.954	30.205	9.508	9.508	0.000	0.000	0.000	0.000
203	A	223	LEU	0	-0.029	-0.022	30.172	-0.323	-0.323	0.000	0.000	0.000	0.000
204	A	224	LEU	0	0.006	0.022	29.409	-0.217	-0.217	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.014	0.009	24.556	-0.431	-0.431	0.000	0.000	0.000	0.000
206	A	226	PRO	0	0.053	0.029	21.878	0.248	0.248	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.862	0.928	23.801	11.562	11.562	0.000	0.000	0.000	0.000
208	A	228	CYS	0	0.020	0.014	22.759	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	229	VAL	0	-0.007	0.012	24.567	0.536	0.536	0.000	0.000	0.000	0.000
210	A	230	MET	0	-0.041	-0.013	25.598	-0.433	-0.433	0.000	0.000	0.000	0.000
211	A	231	LEU	0	0.048	0.020	28.154	0.474	0.474	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.934	0.969	29.232	10.032	10.032	0.000	0.000	0.000	0.000
213	A	233	SER	0	-0.021	-0.035	28.830	0.083	0.083	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.881	0.961	30.980	9.360	9.360	0.000	0.000	0.000	0.000
215	A	235	GLY	0	0.050	0.037	33.943	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	236	SER	0	-0.095	-0.046	31.632	-0.145	-0.145	0.000	0.000	0.000	0.000
217	A	237	ARG	1	1.099	1.058	25.404	11.886	11.886	0.000	0.000	0.000	0.000
218	A	238	GLY	0	0.013	-0.001	25.902	0.304	0.304	0.000	0.000	0.000	0.000
219	A	239	HIS	0	-0.065	-0.051	22.305	0.953	0.953	0.000	0.000	0.000	0.000
220	A	240	VAL	0	-0.049	-0.024	25.288	-0.389	-0.389	0.000	0.000	0.000	0.000
221	A	241	ARG	1	0.889	0.973	19.020	15.444	15.444	0.000	0.000	0.000	0.000
222	A	242	PHE	0	-0.043	-0.043	22.628	0.680	0.680	0.000	0.000	0.000	0.000
223	A	243	GLN	0	-0.037	-0.027	21.679	-0.935	-0.935	0.000	0.000	0.000	0.000
224	A	244	ASP	-1	-0.853	-0.932	22.276	-13.656	-13.656	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.013	0.000	24.316	0.330	0.330	0.000	0.000	0.000	0.000
226	A	246	PHE	0	0.029	0.011	26.299	-0.246	-0.246	0.000	0.000	0.000	0.000
227	A	247	CYS	0	-0.034	-0.012	28.944	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.044	0.044	31.415	0.070	0.070	0.000	0.000	0.000	0.000
229	A	249	ALA	0	0.007	0.017	34.548	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	250	TYR	0	0.025	0.006	36.326	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	251	PHE	0	-0.026	-0.013	35.448	0.117	0.117	0.000	0.000	0.000	0.000
232	A	252	THR	0	0.002	0.010	29.199	-0.223	-0.223	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.010	0.000	31.128	0.246	0.246	0.000	0.000	0.000	0.000
234	A	254	ALA	0	0.003	-0.004	27.263	-0.411	-0.411	0.000	0.000	0.000	0.000
235	A	255	ILE	0	0.004	0.019	27.241	0.396	0.396	0.000	0.000	0.000	0.000
236	A	256	SER	0	0.026	-0.002	26.238	-0.535	-0.535	0.000	0.000	0.000	0.000
237	A	257	HIS	0	0.057	0.023	20.410	0.477	0.477	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.993	-0.996	25.366	-10.506	-10.506	0.000	0.000	0.000	0.000
239	A	259	GLY	0	0.017	0.024	28.488	0.293	0.293	0.000	0.000	0.000	0.000
240	A	260	HIS	0	-0.064	-0.022	29.973	0.466	0.466	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.036	0.018	30.918	-0.367	-0.367	0.000	0.000	0.000	0.000
242	A	262	TYR	0	-0.032	-0.034	30.627	0.465	0.465	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.065	0.039	32.471	-0.214	-0.214	0.000	0.000	0.000	0.000
244	A	264	PHE	0	-0.052	-0.019	29.074	0.094	0.094	0.000	0.000	0.000	0.000
245	A	265	GLY	0	0.040	0.016	35.094	-0.192	-0.192	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.025	0.015	37.264	0.184	0.184	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.011	-0.026	40.378	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	268	ASN	0	0.078	0.047	42.861	0.013	0.013	0.000	0.000	0.000	0.000
249	A	269	TYR	0	0.013	0.000	45.416	0.180	0.180	0.000	0.000	0.000	0.000
250	A	270	HIS	1	0.810	0.899	44.833	6.734	6.734	0.000	0.000	0.000	0.000
251	A	271	GLN	0	0.076	0.050	40.939	0.074	0.074	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.009	0.005	36.258	-0.213	-0.213	0.000	0.000	0.000	0.000
253	A	273	GLY	0	-0.016	-0.003	39.137	-0.155	-0.155	0.000	0.000	0.000	0.000
254	A	274	THR	0	-0.047	-0.018	40.757	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	275	PRO	0	0.026	-0.002	43.146	0.100	0.100	0.000	0.000	0.000	0.000
256	A	276	GLY	0	0.016	0.007	45.995	0.165	0.165	0.000	0.000	0.000	0.000
257	A	277	THR	0	0.020	0.007	45.922	-0.089	-0.089	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.955	-0.965	45.567	-6.747	-6.747	0.000	0.000	0.000	0.000
259	A	279	SER	0	-0.005	-0.017	41.011	-0.092	-0.092	0.000	0.000	0.000	0.000
260	A	280	CYS	0	-0.088	-0.024	38.553	0.054	0.054	0.000	0.000	0.000	0.000
261	A	281	PHE	0	0.079	0.025	37.126	-0.285	-0.285	0.000	0.000	0.000	0.000
262	A	282	ILE	0	-0.030	-0.002	34.895	-0.269	-0.269	0.000	0.000	0.000	0.000
263	A	283	PRO	0	0.010	0.001	31.082	0.209	0.209	0.000	0.000	0.000	0.000
264	A	284	GLN	0	-0.034	-0.020	33.946	0.274	0.274	0.000	0.000	0.000	0.000
265	A	285	ASN	0	-0.014	-0.014	35.216	-0.281	-0.281	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.007	0.002	35.972	0.275	0.275	0.000	0.000	0.000	0.000
267	A	287	THR	0	-0.030	-0.030	38.237	-0.099	-0.099	0.000	0.000	0.000	0.000
268	A	288	SER	0	-0.002	0.004	40.609	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	289	PHE	0	0.078	0.020	36.659	0.044	0.044	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.875	0.957	37.237	8.256	8.256	0.000	0.000	0.000	0.000
271	A	291	ASN	0	0.058	0.023	38.366	0.226	0.226	0.000	0.000	0.000	0.000
272	A	292	SER	0	0.028	0.009	38.424	-0.185	-0.185	0.000	0.000	0.000	0.000
273	A	293	THR	0	-0.056	-0.029	38.437	-0.089	-0.089	0.000	0.000	0.000	0.000
274	A	294	LYS	1	0.908	0.971	37.507	7.765	7.765	0.000	0.000	0.000	0.000
275	A	295	SER	0	0.028	0.026	31.109	-0.131	-0.131	0.000	0.000	0.000	0.000
276	A	296	TRP	0	-0.002	-0.021	32.691	0.014	0.014	0.000	0.000	0.000	0.000
277	A	297	VAL	0	0.015	-0.001	29.071	-0.336	-0.336	0.000	0.000	0.000	0.000
278	A	298	GLY	0	-0.003	0.006	29.036	-0.403	-0.403	0.000	0.000	0.000	0.000
279	A	299	PHE	0	-0.066	-0.039	31.135	0.399	0.399	0.000	0.000	0.000	0.000
280	A	300	SER	0	0.038	0.026	32.123	-0.211	-0.211	0.000	0.000	0.000	0.000
281	A	301	GLY	0	0.069	0.001	34.614	0.191	0.191	0.000	0.000	0.000	0.000
282	A	302	GLY	0	0.059	0.056	37.231	-0.164	-0.164	0.000	0.000	0.000	0.000
283	A	303	GLN	0	-0.063	-0.053	39.668	-0.066	-0.066	0.000	0.000	0.000	0.000
284	A	304	HIS	0	0.006	-0.012	41.840	0.059	0.059	0.000	0.000	0.000	0.000
285	A	305	HIS	0	-0.047	-0.026	41.913	0.227	0.227	0.000	0.000	0.000	0.000
286	A	306	THR	0	0.043	0.009	37.100	-0.235	-0.235	0.000	0.000	0.000	0.000
287	A	307	VAL	0	-0.004	0.008	38.093	0.239	0.239	0.000	0.000	0.000	0.000
288	A	308	CYS	0	-0.056	-0.007	35.464	-0.245	-0.245	0.000	0.000	0.000	0.000
289	A	309	MET	0	0.008	0.017	32.902	0.240	0.240	0.000	0.000	0.000	0.000
290	A	310	ASP	-1	-0.758	-0.872	33.975	-8.829	-8.829	0.000	0.000	0.000	0.000
291	A	311	SER	0	0.005	-0.008	31.710	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.974	-0.989	33.193	-8.559	-8.559	0.000	0.000	0.000	0.000
293	A	313	GLY	0	-0.080	-0.035	35.685	0.257	0.257	0.000	0.000	0.000	0.000
294	A	314	LYS	1	0.899	0.973	37.150	8.223	8.223	0.000	0.000	0.000	0.000
295	A	315	ALA	0	0.053	0.026	37.927	-0.251	-0.251	0.000	0.000	0.000	0.000
296	A	316	TYR	0	-0.059	-0.065	38.814	0.350	0.350	0.000	0.000	0.000	0.000
297	A	317	SER	0	-0.026	-0.021	40.329	-0.168	-0.168	0.000	0.000	0.000	0.000
298	A	318	LEU	0	-0.033	-0.011	39.728	0.099	0.099	0.000	0.000	0.000	0.000
299	A	319	GLY	0	0.018	0.003	43.418	-0.139	-0.139	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.885	0.940	45.314	6.646	6.646	0.000	0.000	0.000	0.000
301	A	321	ALA	0	0.024	0.005	47.587	-0.091	-0.091	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.873	-0.936	50.176	-6.114	-6.114	0.000	0.000	0.000	0.000
303	A	323	TYR	0	0.026	0.002	50.207	-0.205	-0.205	0.000	0.000	0.000	0.000
304	A	324	GLY	0	0.083	0.064	50.483	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	325	ARG	1	0.903	0.940	45.340	6.757	6.757	0.000	0.000	0.000	0.000
306	A	326	LEU	0	-0.037	-0.015	44.972	-0.181	-0.181	0.000	0.000	0.000	0.000
307	A	327	GLY	0	0.052	0.045	45.832	-0.100	-0.100	0.000	0.000	0.000	0.000
308	A	328	LEU	0	-0.049	-0.040	46.423	0.018	0.018	0.000	0.000	0.000	0.000
309	A	329	GLY	0	-0.041	-0.022	49.486	0.104	0.104	0.000	0.000	0.000	0.000
310	A	330	GLU	-1	-0.906	-0.973	52.799	-5.819	-5.819	0.000	0.000	0.000	0.000
311	A	331	GLY	0	-0.012	0.004	55.837	0.025	0.025	0.000	0.000	0.000	0.000
312	A	332	ALA	0	-0.049	-0.005	51.423	0.002	0.002	0.000	0.000	0.000	0.000
313	A	333	GLU	-1	-0.917	-0.966	53.176	-5.694	-5.694	0.000	0.000	0.000	0.000
314	A	334	GLU	-1	-0.839	-0.928	49.061	-6.643	-6.643	0.000	0.000	0.000	0.000
315	A	335	LYS	1	0.901	0.971	46.705	6.427	6.427	0.000	0.000	0.000	0.000
316	A	336	SER	0	0.022	0.008	45.562	-0.105	-0.105	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.009	-0.015	43.628	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	338	PRO	0	-0.007	0.018	40.219	0.116	0.116	0.000	0.000	0.000	0.000
319	A	339	THR	0	-0.021	-0.020	42.371	0.149	0.149	0.000	0.000	0.000	0.000
320	A	340	LEU	0	-0.041	-0.020	42.998	-0.078	-0.078	0.000	0.000	0.000	0.000
321	A	341	ILE	0	0.022	0.011	42.181	0.176	0.176	0.000	0.000	0.000	0.000
322	A	342	SER	0	-0.030	-0.018	44.671	-0.085	-0.085	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.904	0.968	47.010	6.241	6.241	0.000	0.000	0.000	0.000
324	A	344	LEU	0	0.019	0.000	41.419	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	345	PRO	0	-0.006	0.011	41.995	0.018	0.018	0.000	0.000	0.000	0.000
326	A	346	ALA	0	0.004	0.008	38.608	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	347	VAL	0	0.014	-0.007	35.848	-0.067	-0.067	0.000	0.000	0.000	0.000
328	A	348	SER	0	-0.061	-0.040	32.462	-0.146	-0.146	0.000	0.000	0.000	0.000
329	A	349	SER	0	0.021	0.001	31.531	-0.340	-0.340	0.000	0.000	0.000	0.000
330	A	350	VAL	0	-0.007	-0.016	33.354	0.331	0.331	0.000	0.000	0.000	0.000
331	A	351	ALA	0	0.035	0.021	33.896	-0.313	-0.313	0.000	0.000	0.000	0.000
332	A	352	CYS	0	-0.095	-0.034	35.967	0.347	0.347	0.000	0.000	0.000	0.000
333	A	353	GLY	0	0.120	0.079	37.324	-0.207	-0.207	0.000	0.000	0.000	0.000
334	A	354	ALA	0	-0.023	-0.024	39.758	0.048	0.048	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.023	-0.038	41.991	0.013	0.013	0.000	0.000	0.000	0.000
336	A	356	VAL	0	0.022	0.039	41.663	0.170	0.170	0.000	0.000	0.000	0.000
337	A	357	GLY	0	0.001	0.000	40.845	-0.216	-0.216	0.000	0.000	0.000	0.000
338	A	358	TYR	0	0.019	-0.013	38.484	0.131	0.131	0.000	0.000	0.000	0.000
339	A	359	ALA	0	-0.005	-0.008	37.936	-0.189	-0.189	0.000	0.000	0.000	0.000
340	A	360	VAL	0	0.006	0.018	34.911	0.222	0.222	0.000	0.000	0.000	0.000
341	A	361	THR	0	-0.003	-0.032	36.594	-0.155	-0.155	0.000	0.000	0.000	0.000
342	A	362	LYS	1	0.910	0.943	34.061	8.949	8.949	0.000	0.000	0.000	0.000
343	A	363	ASP	-1	-0.850	-0.878	36.204	-7.930	-7.930	0.000	0.000	0.000	0.000
344	A	364	GLY	0	0.035	0.032	36.844	0.107	0.107	0.000	0.000	0.000	0.000
345	A	365	ARG	1	0.831	0.918	37.793	7.456	7.456	0.000	0.000	0.000	0.000
346	A	366	VAL	0	0.043	0.019	38.979	-0.224	-0.224	0.000	0.000	0.000	0.000
347	A	367	PHE	0	-0.009	-0.011	40.601	0.253	0.253	0.000	0.000	0.000	0.000
348	A	368	ALA	0	0.034	0.011	42.050	-0.212	-0.212	0.000	0.000	0.000	0.000
349	A	369	TRP	0	-0.043	-0.016	41.107	0.158	0.158	0.000	0.000	0.000	0.000
350	A	370	GLY	0	0.007	-0.002	45.500	-0.188	-0.188	0.000	0.000	0.000	0.000
351	A	371	MET	0	0.020	0.008	47.438	0.114	0.114	0.000	0.000	0.000	0.000
352	A	372	GLY	0	0.023	0.003	47.923	-0.147	-0.147	0.000	0.000	0.000	0.000
353	A	373	THR	0	0.001	0.007	50.144	-0.040	-0.040	0.000	0.000	0.000	0.000
354	A	374	ASN	0	-0.022	-0.004	45.837	0.156	0.156	0.000	0.000	0.000	0.000
355	A	375	TYR	0	0.025	0.009	46.924	-0.081	-0.081	0.000	0.000	0.000	0.000
356	A	376	GLN	0	0.004	0.001	41.495	0.088	0.088	0.000	0.000	0.000	0.000
357	A	377	LEU	0	0.009	0.037	43.786	-0.188	-0.188	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.010	0.005	45.567	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	379	THR	0	0.002	-0.001	46.427	0.038	0.038	0.000	0.000	0.000	0.000
360	A	380	GLY	0	-0.072	-0.036	49.832	0.103	0.103	0.000	0.000	0.000	0.000
361	A	381	GLN	0	-0.073	-0.045	51.468	0.097	0.097	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.884	-0.938	51.426	-5.978	-5.978	0.000	0.000	0.000	0.000
363	A	383	GLU	-1	-0.939	-0.965	52.948	-5.629	-5.629	0.000	0.000	0.000	0.000
364	A	384	ASP	-1	-0.861	-0.935	51.624	-6.294	-6.294	0.000	0.000	0.000	0.000
365	A	385	ALA	0	-0.019	0.004	49.502	0.094	0.094	0.000	0.000	0.000	0.000
366	A	386	TRP	0	0.040	0.018	49.941	-0.177	-0.177	0.000	0.000	0.000	0.000
367	A	387	SER	0	-0.098	-0.049	49.657	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	388	PRO	0	-0.028	-0.010	45.406	0.043	0.043	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.004	0.009	47.244	0.135	0.135	0.000	0.000	0.000	0.000
370	A	390	GLU	-1	-0.906	-0.957	44.932	-7.156	-7.156	0.000	0.000	0.000	0.000
371	A	391	MET	0	-0.020	0.006	41.498	0.076	0.076	0.000	0.000	0.000	0.000
372	A	392	MET	0	0.035	0.014	44.876	0.004	0.004	0.000	0.000	0.000	0.000
373	A	393	GLY	0	0.008	-0.011	46.020	-0.039	-0.039	0.000	0.000	0.000	0.000
374	A	394	LYS	1	1.002	0.993	45.931	6.504	6.504	0.000	0.000	0.000	0.000
375	A	395	GLN	0	-0.015	-0.004	41.164	-0.178	-0.178	0.000	0.000	0.000	0.000
376	A	396	LEU	0	0.049	0.024	40.020	-0.227	-0.227	0.000	0.000	0.000	0.000
377	A	397	GLU	-1	-0.943	-0.959	42.314	-6.625	-6.625	0.000	0.000	0.000	0.000
378	A	398	ASN	0	-0.080	-0.045	42.935	-0.052	-0.052	0.000	0.000	0.000	0.000
379	A	399	ARG	1	0.862	0.930	38.163	7.813	7.813	0.000	0.000	0.000	0.000
380	A	400	VAL	0	-0.044	-0.006	34.796	0.149	0.149	0.000	0.000	0.000	0.000
381	A	401	VAL	0	-0.018	-0.029	35.615	-0.190	-0.190	0.000	0.000	0.000	0.000
382	A	402	LEU	0	-0.045	-0.029	29.552	-0.093	-0.093	0.000	0.000	0.000	0.000
383	A	403	SER	0	-0.037	-0.026	30.514	-0.215	-0.215	0.000	0.000	0.000	0.000
384	A	404	VAL	0	0.013	0.004	32.668	0.270	0.270	0.000	0.000	0.000	0.000
385	A	405	SER	0	0.037	0.045	32.115	-0.110	-0.110	0.000	0.000	0.000	0.000
386	A	406	SER	0	-0.015	-0.018	34.504	0.272	0.272	0.000	0.000	0.000	0.000
387	A	407	GLY	0	0.094	0.066	36.772	-0.183	-0.183	0.000	0.000	0.000	0.000
388	A	408	GLY	0	-0.063	-0.047	38.159	0.177	0.177	0.000	0.000	0.000	0.000
389	A	409	GLN	0	-0.006	-0.011	41.440	0.169	0.169	0.000	0.000	0.000	0.000
390	A	410	HIS	0	-0.006	0.012	36.065	0.363	0.363	0.000	0.000	0.000	0.000
391	A	411	THR	0	-0.029	-0.035	38.409	-0.120	-0.120	0.000	0.000	0.000	0.000
392	A	412	VAL	0	-0.001	0.002	33.303	0.127	0.127	0.000	0.000	0.000	0.000
393	A	413	LEU	0	-0.008	-0.019	35.279	-0.103	-0.103	0.000	0.000	0.000	0.000
394	A	414	LEU	0	-0.004	0.023	28.457	0.010	0.010	0.000	0.000	0.000	0.000
395	A	415	VAL	0	-0.024	-0.014	32.938	0.067	0.067	0.000	0.000	0.000	0.000
396	A	416	LYS	1	0.934	0.980	31.189	9.730	9.730	0.000	0.000	0.000	0.000
397	A	417	ASP	-1	-0.873	-0.934	34.277	-8.079	-8.079	0.000	0.000	0.000	0.000
398	A	418	LYS	1	0.963	0.973	36.205	7.415	7.415	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.898	-0.932	34.203	-8.841	-8.841	0.000	0.000	0.000	0.000
400	A	420	GLN	0	-0.090	-0.061	36.814	0.017	0.017	0.000	0.000	0.000	0.000
401	A	421	SER	0	-0.003	0.010	36.426	0.170	0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:LYS)