FMO DATABASE

FMODB ID: 653GZ

Calculation Name: 2V4J-B-Xray547

Preferred Name:

Target Type:

Ligand Name: siroheme | 3,3',3'',3'''-[(1r,2s,3s,4s,7s,8s,11s,12s,13s,16s,19s)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate | iron/sulfur cluster | sulfite ion

Ligand 3-letter code: SRM | SH0 | SF4 | SO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V4J

Chain ID: B

ChEMBL ID:

UniProt ID: P45574

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5738730.837985
FMO2-HF: Nuclear repulsion	5586560.5455
FMO2-HF: Total energy	-152170.292485
FMO2-MP2: Total energy	-152601.146005

3D Structure Molmil

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(B:2:ALA)

Summations of interaction energy for fragment #1(B:2:ALA)

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.
15.973	17.224	-0.012	-0.501	-0.739	0

Interaction energy analysis for fragmet #1(B:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.919

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].
3	B	4	ILE	0	0.046	0.024	3.842	0.413	1.664	-0.012	-0.501	-0.739
4	B	5	SER	0	-0.008	0.009	6.602	2.560	2.560	0.000	0.000	0.000
5	B	6	SER	0	-0.001	-0.005	10.149	0.004	0.004	0.000	0.000	0.000
6	B	7	GLY	0	0.044	0.022	13.033	1.538	1.538	0.000	0.000	0.000
7	B	8	TYR	0	-0.021	-0.004	14.471	1.593	1.593	0.000	0.000	0.000
8	B	9	ASN	0	0.048	0.007	14.437	-1.944	-1.944	0.000	0.000	0.000
9	B	10	PRO	0	-0.001	-0.009	13.073	1.030	1.030	0.000	0.000	0.000
10	B	11	GLU	-1	-0.879	-0.923	16.397	-16.512	-16.512	0.000	0.000	0.000
11	B	12	LYS	1	0.856	0.919	18.822	14.807	14.807	0.000	0.000	0.000
12	B	13	PRO	0	0.073	0.056	20.054	0.091	0.091	0.000	0.000	0.000
13	B	14	MET	0	0.023	-0.001	21.016	-0.198	-0.198	0.000	0.000	0.000
14	B	15	ALA	0	-0.008	0.001	22.304	0.525	0.525	0.000	0.000	0.000
15	B	16	ASN	0	-0.031	-0.031	21.706	-0.380	-0.380	0.000	0.000	0.000
16	B	17	ARG	1	0.884	0.952	20.421	14.401	14.401	0.000	0.000	0.000
17	B	18	ILE	0	0.023	0.016	24.118	0.561	0.561	0.000	0.000	0.000
18	B	19	THR	0	-0.050	-0.035	25.337	-0.312	-0.312	0.000	0.000	0.000
19	B	20	ASP	-1	-0.882	-0.948	28.082	-10.225	-10.225	0.000	0.000	0.000
20	B	21	ILE	0	-0.039	-0.009	26.252	0.264	0.264	0.000	0.000	0.000
21	B	22	GLY	0	-0.008	0.015	30.516	0.218	0.218	0.000	0.000	0.000
22	B	23	PRO	0	-0.036	-0.018	29.386	-0.426	-0.426	0.000	0.000	0.000
23	B	24	ARG	1	0.869	0.919	26.510	11.456	11.456	0.000	0.000	0.000
24	B	25	LYS	1	0.881	0.924	31.325	8.340	8.340	0.000	0.000	0.000
25	B	26	PHE	0	0.015	-0.009	34.981	-0.092	-0.092	0.000	0.000	0.000
26	B	27	ASP	-1	-0.817	-0.893	36.812	-8.237	-8.237	0.000	0.000	0.000
27	B	28	GLU	-1	-0.865	-0.910	31.621	-10.307	-10.307	0.000	0.000	0.000
28	B	29	PHE	0	0.016	0.000	29.512	-0.128	-0.128	0.000	0.000	0.000
29	B	30	PHE	0	0.000	0.014	34.701	0.019	0.019	0.000	0.000	0.000
30	B	31	PRO	0	0.020	0.009	38.126	-0.046	-0.046	0.000	0.000	0.000
31	B	32	PRO	0	0.037	0.012	39.597	0.147	0.147	0.000	0.000	0.000
32	B	33	VAL	0	0.023	0.021	42.488	0.105	0.105	0.000	0.000	0.000
33	B	34	ILE	0	-0.007	-0.003	41.649	0.136	0.136	0.000	0.000	0.000
34	B	35	ALA	0	-0.014	-0.009	41.986	0.085	0.085	0.000	0.000	0.000
35	B	36	LYS	1	0.833	0.906	43.976	6.485	6.485	0.000	0.000	0.000
36	B	37	ASN	0	-0.015	-0.018	47.243	0.289	0.289	0.000	0.000	0.000
37	B	38	PHE	0	0.023	0.018	43.524	0.019	0.019	0.000	0.000	0.000
38	B	39	GLY	0	-0.046	-0.030	47.459	0.102	0.102	0.000	0.000	0.000
39	B	40	SER	0	-0.003	0.022	50.090	0.144	0.144	0.000	0.000	0.000
40	B	41	TRP	0	-0.027	-0.024	46.560	0.037	0.037	0.000	0.000	0.000
41	B	42	LEU	0	0.010	0.018	52.410	0.063	0.063	0.000	0.000	0.000
42	B	43	TYR	0	-0.072	-0.040	54.450	0.060	0.060	0.000	0.000	0.000
43	B	44	HIS	0	-0.041	-0.022	50.622	-0.166	-0.166	0.000	0.000	0.000
44	B	45	GLU	-1	-0.853	-0.931	51.987	-5.698	-5.698	0.000	0.000	0.000
45	B	46	ILE	0	-0.054	-0.045	49.205	-0.166	-0.166	0.000	0.000	0.000
46	B	47	LEU	0	0.000	0.008	49.687	0.098	0.098	0.000	0.000	0.000
47	B	48	GLU	-1	-0.782	-0.873	48.216	-6.575	-6.575	0.000	0.000	0.000
48	B	49	PRO	0	-0.017	-0.013	47.440	-0.097	-0.097	0.000	0.000	0.000
49	B	50	GLY	0	0.029	0.009	44.055	-0.109	-0.109	0.000	0.000	0.000
50	B	51	VAL	0	-0.031	-0.010	43.807	-0.196	-0.196	0.000	0.000	0.000
51	B	52	LEU	0	-0.037	-0.023	44.779	0.149	0.149	0.000	0.000	0.000
52	B	53	MET	0	0.012	0.033	47.255	-0.105	-0.105	0.000	0.000	0.000
53	B	54	HIS	0	-0.008	-0.003	46.836	0.173	0.173	0.000	0.000	0.000
54	B	55	VAL	0	0.011	0.003	50.134	-0.057	-0.057	0.000	0.000	0.000
55	B	56	ALA	0	0.009	0.004	51.211	0.026	0.026	0.000	0.000	0.000
56	B	57	GLU	-1	-0.903	-0.968	53.217	-5.638	-5.638	0.000	0.000	0.000
57	B	58	SER	0	-0.093	-0.059	52.410	0.097	0.097	0.000	0.000	0.000
58	B	59	GLY	0	0.012	0.014	55.525	0.051	0.051	0.000	0.000	0.000
59	B	60	ASP	-1	-0.821	-0.877	50.079	-6.455	-6.455	0.000	0.000	0.000
60	B	61	LYS	1	0.953	0.965	50.441	6.017	6.017	0.000	0.000	0.000
61	B	62	VAL	0	-0.042	-0.014	43.915	-0.133	-0.133	0.000	0.000	0.000
62	B	63	TYR	0	-0.034	-0.041	45.779	0.084	0.084	0.000	0.000	0.000
63	B	64	THR	0	-0.067	-0.044	41.180	-0.235	-0.235	0.000	0.000	0.000
64	B	65	VAL	0	0.045	0.027	40.434	0.168	0.168	0.000	0.000	0.000
65	B	66	ARG	1	0.743	0.861	39.660	7.333	7.333	0.000	0.000	0.000
66	B	67	VAL	0	0.029	0.017	34.966	0.126	0.126	0.000	0.000	0.000
67	B	68	GLY	0	0.004	0.005	36.737	-0.095	-0.095	0.000	0.000	0.000
68	B	69	ALA	0	0.007	-0.010	31.271	-0.199	-0.199	0.000	0.000	0.000
69	B	70	ALA	0	0.026	0.012	29.814	0.173	0.173	0.000	0.000	0.000
70	B	71	ARG	1	0.863	0.960	28.869	10.348	10.348	0.000	0.000	0.000
71	B	72	LEU	0	-0.002	-0.005	23.921	-0.372	-0.372	0.000	0.000	0.000
72	B	73	MET	0	-0.016	-0.007	25.125	0.270	0.270	0.000	0.000	0.000
73	B	74	SER	0	0.050	0.023	20.649	-0.405	-0.405	0.000	0.000	0.000
74	B	75	ILE	0	0.061	0.008	16.203	0.486	0.486	0.000	0.000	0.000
75	B	76	THR	0	-0.019	-0.011	20.239	-0.079	-0.079	0.000	0.000	0.000
76	B	77	HIS	0	0.039	0.028	22.014	0.205	0.205	0.000	0.000	0.000
77	B	78	ILE	0	0.015	-0.005	22.790	0.382	0.382	0.000	0.000	0.000
78	B	79	ARG	1	0.958	0.984	16.528	17.145	17.145	0.000	0.000	0.000
79	B	80	GLU	-1	-0.726	-0.817	24.483	-10.583	-10.583	0.000	0.000	0.000
80	B	81	MET	0	-0.036	-0.016	27.402	0.574	0.574	0.000	0.000	0.000
81	B	82	CYS	0	-0.049	-0.025	26.486	0.279	0.279	0.000	0.000	0.000
82	B	83	ASP	-1	-0.846	-0.925	26.871	-11.625	-11.625	0.000	0.000	0.000
83	B	84	ILE	0	-0.056	-0.029	29.507	0.395	0.395	0.000	0.000	0.000
84	B	85	ALA	0	0.005	-0.007	31.503	0.343	0.343	0.000	0.000	0.000
85	B	86	ASP	-1	-0.905	-0.954	29.540	-10.334	-10.334	0.000	0.000	0.000
86	B	87	LYS	1	0.785	0.913	32.896	9.074	9.074	0.000	0.000	0.000
87	B	88	TYR	0	-0.049	-0.065	35.168	0.334	0.334	0.000	0.000	0.000
88	B	89	CYS	0	-0.049	-0.010	35.943	0.228	0.228	0.000	0.000	0.000
89	B	90	GLY	0	0.021	0.014	36.177	0.021	0.021	0.000	0.000	0.000
90	B	91	GLY	0	0.064	0.027	32.176	-0.027	-0.027	0.000	0.000	0.000
91	B	92	HIS	1	0.716	0.860	32.200	8.793	8.793	0.000	0.000	0.000
92	B	93	LEU	0	0.025	0.010	30.226	0.160	0.160	0.000	0.000	0.000
93	B	94	ARG	1	0.898	0.940	34.014	8.272	8.272	0.000	0.000	0.000
94	B	95	PHE	0	0.049	0.027	28.857	-0.089	-0.089	0.000	0.000	0.000
95	B	96	THR	0	-0.041	-0.020	34.293	0.149	0.149	0.000	0.000	0.000
96	B	97	THR	0	0.007	-0.012	35.990	-0.212	-0.212	0.000	0.000	0.000
97	B	98	ARG	1	0.796	0.891	37.877	7.942	7.942	0.000	0.000	0.000
98	B	99	ASN	0	-0.034	-0.019	32.673	0.014	0.014	0.000	0.000	0.000
99	B	100	ASN	0	0.047	0.038	33.782	-0.318	-0.318	0.000	0.000	0.000
100	B	101	VAL	0	0.014	0.005	32.211	-0.122	-0.122	0.000	0.000	0.000
101	B	102	GLU	-1	-0.807	-0.888	35.086	-7.655	-7.655	0.000	0.000	0.000
102	B	103	PHE	0	0.057	0.028	32.721	-0.166	-0.166	0.000	0.000	0.000
103	B	104	MET	0	-0.024	-0.017	37.857	0.270	0.270	0.000	0.000	0.000
104	B	105	VAL	0	0.028	0.015	40.132	-0.144	-0.144	0.000	0.000	0.000
105	B	106	ALA	0	0.036	0.008	42.857	0.108	0.108	0.000	0.000	0.000
106	B	107	ASP	-1	-0.791	-0.855	45.992	-6.825	-6.825	0.000	0.000	0.000
107	B	108	GLU	-1	-0.803	-0.897	46.641	-6.304	-6.304	0.000	0.000	0.000
108	B	109	ALA	0	-0.034	-0.005	47.903	-0.028	-0.028	0.000	0.000	0.000
109	B	110	SER	0	-0.023	-0.056	42.838	-0.166	-0.166	0.000	0.000	0.000
110	B	111	LEU	0	-0.047	-0.014	43.110	-0.180	-0.180	0.000	0.000	0.000
111	B	112	LYS	1	0.864	0.915	44.031	6.566	6.566	0.000	0.000	0.000
112	B	113	ALA	0	0.025	0.013	42.075	-0.082	-0.082	0.000	0.000	0.000
113	B	114	LEU	0	0.008	0.004	37.733	-0.192	-0.192	0.000	0.000	0.000
114	B	115	LYS	1	0.793	0.871	39.573	6.698	6.698	0.000	0.000	0.000
115	B	116	GLU	-1	-0.857	-0.911	41.360	-7.043	-7.043	0.000	0.000	0.000
116	B	117	ASP	-1	-0.782	-0.838	36.091	-9.047	-9.047	0.000	0.000	0.000
117	B	118	LEU	0	0.006	0.006	35.298	-0.181	-0.181	0.000	0.000	0.000
118	B	119	ALA	0	-0.016	-0.011	37.120	-0.161	-0.161	0.000	0.000	0.000
119	B	120	SER	0	-0.072	-0.036	37.696	-0.025	-0.025	0.000	0.000	0.000
120	B	121	ARG	1	0.817	0.893	30.560	9.664	9.664	0.000	0.000	0.000
121	B	122	LYS	1	0.946	0.973	33.863	8.466	8.466	0.000	0.000	0.000
122	B	123	PHE	0	-0.016	-0.012	27.353	-0.371	-0.371	0.000	0.000	0.000
123	B	124	ASP	-1	-0.867	-0.930	27.922	-10.864	-10.864	0.000	0.000	0.000
124	B	125	GLY	0	-0.042	-0.015	31.113	0.230	0.230	0.000	0.000	0.000
125	B	126	GLY	0	-0.003	0.001	32.779	0.259	0.259	0.000	0.000	0.000
126	B	127	SER	0	-0.032	-0.023	32.795	0.232	0.232	0.000	0.000	0.000
127	B	128	LEU	0	0.024	0.004	34.457	-0.174	-0.174	0.000	0.000	0.000
128	B	129	LYS	1	0.808	0.886	28.322	10.860	10.860	0.000	0.000	0.000
129	B	130	PHE	0	0.000	-0.024	29.955	-0.157	-0.157	0.000	0.000	0.000
130	B	131	PRO	0	0.005	0.020	35.276	0.259	0.259	0.000	0.000	0.000
131	B	132	ILE	0	0.045	0.025	38.598	-0.053	-0.053	0.000	0.000	0.000
132	B	133	GLY	0	0.051	0.026	41.074	0.150	0.150	0.000	0.000	0.000
133	B	134	GLY	0	0.004	0.004	42.433	-0.122	-0.122	0.000	0.000	0.000
134	B	135	THR	0	-0.051	-0.032	43.476	-0.092	-0.092	0.000	0.000	0.000
135	B	136	GLY	0	0.041	0.009	46.430	0.068	0.068	0.000	0.000	0.000
136	B	137	ALA	0	-0.042	-0.019	49.478	-0.095	-0.095	0.000	0.000	0.000
137	B	138	GLY	0	0.103	0.058	48.548	0.097	0.097	0.000	0.000	0.000
138	B	139	VAL	0	-0.020	-0.005	43.753	0.013	0.013	0.000	0.000	0.000
139	B	140	SER	0	-0.079	-0.048	42.372	-0.186	-0.186	0.000	0.000	0.000
140	B	141	ASN	0	0.003	0.003	35.055	0.064	0.064	0.000	0.000	0.000
141	B	142	ILE	0	0.014	0.022	37.673	0.156	0.156	0.000	0.000	0.000
142	B	143	VAL	0	-0.034	-0.005	36.591	-0.265	-0.265	0.000	0.000	0.000
143	B	144	HIS	0	0.016	-0.006	32.055	-0.087	-0.087	0.000	0.000	0.000
144	B	145	THR	0	-0.110	-0.136	32.783	-0.213	-0.213	0.000	0.000	0.000
145	B	146	GLN	0	0.006	-0.025	26.926	-0.402	-0.402	0.000	0.000	0.000
146	B	147	GLY	0	0.003	-0.032	29.166	-0.243	-0.243	0.000	0.000	0.000
147	B	148	TRP	0	0.015	-0.022	29.238	-0.161	-0.161	0.000	0.000	0.000
148	B	149	VAL	0	-0.032	0.001	24.553	-0.378	-0.378	0.000	0.000	0.000
149	B	150	HIS	0	-0.017	-0.011	21.541	-0.727	-0.727	0.000	0.000	0.000
150	B	151	CYS	0	-0.070	-0.007	25.532	-0.041	-0.041	0.000	0.000	0.000
151	B	152	HIS	0	0.078	0.034	28.021	-0.117	-0.117	0.000	0.000	0.000
152	B	153	THR	0	0.010	-0.012	29.711	0.283	0.283	0.000	0.000	0.000
153	B	154	PRO	0	-0.063	-0.023	31.349	0.355	0.355	0.000	0.000	0.000
154	B	155	ALA	0	0.003	0.001	34.449	0.034	0.034	0.000	0.000	0.000
155	B	156	THR	0	-0.031	-0.024	35.912	0.132	0.132	0.000	0.000	0.000
156	B	157	ASP	-1	-0.770	-0.882	30.883	-10.642	-10.642	0.000	0.000	0.000
157	B	158	ALA	0	-0.008	-0.006	31.644	0.294	0.294	0.000	0.000	0.000
158	B	159	SER	0	0.019	-0.004	28.755	0.273	0.273	0.000	0.000	0.000
159	B	160	GLY	0	-0.001	0.004	31.926	0.150	0.150	0.000	0.000	0.000
160	B	161	PRO	0	0.022	0.006	33.887	0.193	0.193	0.000	0.000	0.000
161	B	162	VAL	0	0.029	0.020	34.623	0.260	0.260	0.000	0.000	0.000
162	B	163	LYS	1	0.809	0.885	33.439	9.133	9.133	0.000	0.000	0.000
163	B	164	ALA	0	-0.047	-0.022	35.872	0.187	0.187	0.000	0.000	0.000
164	B	165	ILE	0	0.028	0.005	38.847	0.228	0.228	0.000	0.000	0.000
165	B	166	MET	0	-0.018	-0.011	37.981	0.219	0.219	0.000	0.000	0.000
166	B	167	ASP	-1	-0.783	-0.860	38.353	-8.457	-8.457	0.000	0.000	0.000
167	B	168	GLU	-1	-0.829	-0.866	40.969	-6.887	-6.887	0.000	0.000	0.000
168	B	169	VAL	0	0.022	0.009	43.544	0.209	0.209	0.000	0.000	0.000
169	B	170	PHE	0	0.015	0.021	40.053	-0.016	-0.016	0.000	0.000	0.000
170	B	171	GLU	-1	-0.776	-0.893	43.965	-6.811	-6.811	0.000	0.000	0.000
171	B	172	ASP	-1	-0.798	-0.848	47.230	-6.349	-6.349	0.000	0.000	0.000
172	B	173	PHE	0	-0.061	-0.002	39.571	-0.056	-0.056	0.000	0.000	0.000
173	B	174	GLN	0	-0.038	-0.040	42.921	-0.018	-0.018	0.000	0.000	0.000
174	B	175	SER	0	-0.033	-0.035	46.034	0.174	0.174	0.000	0.000	0.000
175	B	176	MET	0	-0.046	-0.018	49.065	-0.121	-0.121	0.000	0.000	0.000
176	B	177	ARG	1	0.735	0.804	51.464	6.270	6.270	0.000	0.000	0.000
177	B	178	LEU	0	0.006	0.022	50.238	0.091	0.091	0.000	0.000	0.000
178	B	179	PRO	0	0.015	0.021	54.445	0.006	0.006	0.000	0.000	0.000
179	B	180	ALA	0	-0.013	-0.014	54.470	0.055	0.055	0.000	0.000	0.000
180	B	181	PRO	0	-0.052	-0.027	49.057	-0.056	-0.056	0.000	0.000	0.000
181	B	182	VAL	0	0.020	0.027	47.452	0.027	0.027	0.000	0.000	0.000
182	B	183	ARG	1	0.850	0.914	44.480	6.883	6.883	0.000	0.000	0.000
183	B	184	ILE	0	0.108	0.057	42.462	0.102	0.102	0.000	0.000	0.000
184	B	185	SER	0	-0.062	-0.067	40.455	-0.234	-0.234	0.000	0.000	0.000
185	B	186	LEU	0	0.007	0.014	36.091	0.152	0.152	0.000	0.000	0.000
186	B	187	ALA	0	0.034	0.002	36.889	-0.227	-0.227	0.000	0.000	0.000
187	B	188	CYS	-1	-0.689	-0.701	33.616	-9.453	-9.453	0.000	0.000	0.000
188	B	189	CYS	0	0.010	0.018	35.818	0.068	0.068	0.000	0.000	0.000
189	B	190	ILE	0	0.038	0.010	38.079	0.018	0.018	0.000	0.000	0.000
190	B	191	ASN	0	0.017	0.006	35.855	0.313	0.313	0.000	0.000	0.000
191	B	192	MET	0	-0.061	-0.028	39.262	0.026	0.026	0.000	0.000	0.000
192	B	193	CYS	0	-0.012	0.006	34.154	0.075	0.075	0.000	0.000	0.000
193	B	194	GLY	0	0.027	0.013	37.199	-0.093	-0.093	0.000	0.000	0.000
194	B	195	ALA	0	0.025	-0.010	38.352	0.146	0.146	0.000	0.000	0.000
195	B	196	VAL	0	0.001	0.026	40.657	0.198	0.198	0.000	0.000	0.000
196	B	197	HIS	0	0.108	0.055	42.440	0.166	0.166	0.000	0.000	0.000
197	B	198	CYS	0	-0.052	-0.015	44.973	0.140	0.140	0.000	0.000	0.000
198	B	199	SER	0	-0.031	-0.008	44.434	-0.051	-0.051	0.000	0.000	0.000
199	B	200	ASP	-1	-0.761	-0.842	46.870	-6.455	-6.455	0.000	0.000	0.000
200	B	201	ILE	0	0.049	0.023	46.051	0.122	0.122	0.000	0.000	0.000
201	B	202	GLY	0	-0.030	-0.011	44.226	-0.186	-0.186	0.000	0.000	0.000
202	B	203	VAL	0	-0.001	0.009	41.575	0.122	0.122	0.000	0.000	0.000
203	B	204	VAL	0	0.002	-0.010	40.473	-0.210	-0.210	0.000	0.000	0.000
204	B	205	GLY	0	0.032	0.025	39.143	0.155	0.155	0.000	0.000	0.000
205	B	206	ILE	0	-0.052	-0.034	40.208	0.010	0.010	0.000	0.000	0.000
206	B	207	HIS	1	0.823	0.897	37.173	8.224	8.224	0.000	0.000	0.000
207	B	208	ARG	1	0.857	0.922	42.416	7.073	7.073	0.000	0.000	0.000
208	B	209	LYS	1	0.803	0.890	43.255	7.507	7.507	0.000	0.000	0.000
209	B	210	PRO	0	-0.013	-0.019	43.866	-0.120	-0.120	0.000	0.000	0.000
210	B	211	PRO	0	-0.021	-0.014	40.744	-0.068	-0.068	0.000	0.000	0.000
211	B	212	MET	0	0.008	0.016	37.708	0.209	0.209	0.000	0.000	0.000
212	B	213	ILE	0	-0.064	-0.042	39.930	-0.125	-0.125	0.000	0.000	0.000
213	B	214	ASP	-1	-0.848	-0.917	35.528	-8.655	-8.655	0.000	0.000	0.000
214	B	215	HIS	1	0.834	0.879	38.997	7.238	7.238	0.000	0.000	0.000
215	B	216	GLU	-1	-0.907	-0.937	36.967	-8.508	-8.508	0.000	0.000	0.000
216	B	217	TRP	0	0.034	0.013	32.514	-0.151	-0.151	0.000	0.000	0.000
217	B	218	THR	0	-0.031	-0.026	36.612	0.010	0.010	0.000	0.000	0.000
218	B	219	ASP	-1	-0.882	-0.940	38.697	-7.630	-7.630	0.000	0.000	0.000
219	B	220	GLN	0	-0.061	-0.011	35.299	-0.102	-0.102	0.000	0.000	0.000
220	B	221	LEU	0	0.011	0.006	31.106	-0.237	-0.237	0.000	0.000	0.000
221	B	222	CYS	0	-0.142	-0.041	34.142	-0.144	-0.144	0.000	0.000	0.000
222	B	223	GLU	-1	-0.842	-0.908	36.920	-8.291	-8.291	0.000	0.000	0.000
223	B	224	ILE	0	0.000	-0.008	39.363	0.126	0.126	0.000	0.000	0.000
224	B	225	PRO	0	-0.010	-0.019	42.320	0.099	0.099	0.000	0.000	0.000
225	B	226	LEU	0	0.059	0.038	38.420	0.165	0.165	0.000	0.000	0.000
226	B	227	ALA	0	0.029	0.018	40.446	0.036	0.036	0.000	0.000	0.000
227	B	228	VAL	0	-0.060	-0.029	41.956	0.110	0.110	0.000	0.000	0.000
228	B	229	ALA	0	-0.004	-0.004	44.616	0.110	0.110	0.000	0.000	0.000
229	B	230	SER	0	-0.053	-0.016	41.857	0.043	0.043	0.000	0.000	0.000
230	B	231	CYS	0	-0.032	0.019	43.774	0.029	0.029	0.000	0.000	0.000
231	B	232	PRO	0	0.039	0.011	45.633	0.171	0.171	0.000	0.000	0.000
232	B	233	THR	0	0.017	-0.007	48.786	0.109	0.109	0.000	0.000	0.000
233	B	234	ALA	0	0.013	0.010	50.466	0.110	0.110	0.000	0.000	0.000
234	B	235	ALA	0	0.024	-0.006	48.598	0.092	0.092	0.000	0.000	0.000
235	B	236	VAL	0	0.008	0.004	44.699	0.048	0.048	0.000	0.000	0.000
236	B	237	ARG	1	0.939	0.976	47.871	6.274	6.274	0.000	0.000	0.000
237	B	238	PRO	0	0.055	0.033	47.283	-0.114	-0.114	0.000	0.000	0.000
238	B	239	THR	0	-0.057	-0.036	47.876	0.238	0.238	0.000	0.000	0.000
239	B	240	LYS	1	0.889	0.942	48.143	6.379	6.379	0.000	0.000	0.000
240	B	241	LEU	0	-0.018	-0.007	45.580	0.097	0.097	0.000	0.000	0.000
241	B	242	GLU	-1	-0.946	-0.965	48.150	-6.187	-6.187	0.000	0.000	0.000
242	B	243	ILE	0	-0.014	-0.025	43.193	-0.020	-0.020	0.000	0.000	0.000
243	B	244	GLY	0	0.029	0.020	45.877	-0.097	-0.097	0.000	0.000	0.000
244	B	245	ASP	-1	-0.910	-0.950	47.067	-6.434	-6.434	0.000	0.000	0.000
245	B	246	LYS	1	0.970	1.002	40.882	7.735	7.735	0.000	0.000	0.000
246	B	247	LYS	1	0.938	0.971	47.097	6.089	6.089	0.000	0.000	0.000
247	B	248	VAL	0	0.017	0.004	42.960	-0.090	-0.090	0.000	0.000	0.000
248	B	249	ASN	0	-0.044	-0.036	44.394	0.399	0.399	0.000	0.000	0.000
249	B	250	THR	0	0.040	0.018	42.577	-0.150	-0.150	0.000	0.000	0.000
250	B	251	ILE	0	0.037	0.022	41.680	0.152	0.152	0.000	0.000	0.000
251	B	252	ALA	0	-0.035	-0.024	45.331	0.019	0.019	0.000	0.000	0.000
252	B	253	ILE	0	0.016	-0.007	43.999	-0.010	-0.010	0.000	0.000	0.000
253	B	254	LYS	1	0.875	0.959	48.621	6.150	6.150	0.000	0.000	0.000
254	B	255	ASN	0	0.069	0.018	48.860	-0.144	-0.144	0.000	0.000	0.000
255	B	256	GLU	-1	-0.830	-0.912	51.127	-6.022	-6.022	0.000	0.000	0.000
256	B	257	ARG	1	0.893	0.939	52.473	5.955	5.955	0.000	0.000	0.000
257	B	258	CYS	0	-0.062	-0.003	46.421	-0.145	-0.145	0.000	0.000	0.000
258	B	259	MET	0	0.048	0.038	46.985	-0.047	-0.047	0.000	0.000	0.000
259	B	260	TYR	0	0.024	-0.006	44.246	-0.080	-0.080	0.000	0.000	0.000
260	B	261	CYS	0	-0.019	-0.010	42.804	-0.203	-0.203	0.000	0.000	0.000
261	B	262	GLY	0	0.082	0.035	39.478	-0.164	-0.164	0.000	0.000	0.000
262	B	263	ASN	0	-0.036	-0.029	38.585	-0.395	-0.395	0.000	0.000	0.000
263	B	264	CYS	0	-0.011	-0.005	39.275	-0.135	-0.135	0.000	0.000	0.000
264	B	265	TYR	0	-0.005	0.005	31.852	-0.088	-0.088	0.000	0.000	0.000
265	B	266	THR	0	-0.048	-0.029	34.600	-0.306	-0.306	0.000	0.000	0.000
266	B	267	MET	0	-0.022	-0.004	34.722	-0.230	-0.230	0.000	0.000	0.000
267	B	269	PRO	0	0.082	0.027	31.383	0.093	0.093	0.000	0.000	0.000
268	B	270	ALA	0	0.023	0.011	33.498	-0.028	-0.028	0.000	0.000	0.000
269	B	271	LEU	0	-0.020	-0.022	36.135	0.329	0.329	0.000	0.000	0.000
270	B	272	PRO	0	0.034	0.026	34.590	0.077	0.077	0.000	0.000	0.000
271	B	273	ILE	0	-0.012	-0.022	36.582	0.225	0.225	0.000	0.000	0.000
272	B	274	SER	0	-0.045	-0.004	34.812	0.058	0.058	0.000	0.000	0.000
273	B	275	ASP	-1	-0.760	-0.885	37.016	-7.772	-7.772	0.000	0.000	0.000
274	B	276	GLY	0	-0.008	-0.002	38.025	0.055	0.055	0.000	0.000	0.000
275	B	277	GLU	-1	-0.852	-0.901	38.705	-7.158	-7.158	0.000	0.000	0.000
276	B	278	GLY	0	-0.019	-0.010	42.237	0.206	0.206	0.000	0.000	0.000
277	B	279	ASP	-1	-0.767	-0.870	38.231	-8.111	-8.111	0.000	0.000	0.000
278	B	280	GLY	0	-0.003	0.004	41.211	0.074	0.074	0.000	0.000	0.000
279	B	281	VAL	0	-0.040	-0.014	40.632	-0.163	-0.163	0.000	0.000	0.000
280	B	282	VAL	0	0.012	0.020	43.192	0.174	0.174	0.000	0.000	0.000
281	B	283	ILE	0	-0.004	-0.002	45.222	-0.167	-0.167	0.000	0.000	0.000
282	B	284	MET	0	0.009	0.002	46.964	0.098	0.098	0.000	0.000	0.000
283	B	285	VAL	0	0.012	0.002	48.512	-0.102	-0.102	0.000	0.000	0.000
284	B	286	GLY	0	-0.013	-0.010	50.912	0.082	0.082	0.000	0.000	0.000
285	B	287	GLY	0	0.021	0.010	49.637	0.090	0.090	0.000	0.000	0.000
286	B	288	LYS	1	0.699	0.839	49.486	5.880	5.880	0.000	0.000	0.000
287	B	289	VAL	0	0.065	0.025	45.668	0.077	0.077	0.000	0.000	0.000
288	B	290	SER	0	-0.019	0.000	49.141	0.043	0.043	0.000	0.000	0.000
289	B	291	ASN	0	0.049	0.016	51.714	0.097	0.097	0.000	0.000	0.000
290	B	292	ARG	1	0.946	0.987	54.632	5.874	5.874	0.000	0.000	0.000
291	B	293	ILE	0	0.028	0.012	56.580	-0.031	-0.031	0.000	0.000	0.000
292	B	294	SER	0	-0.015	-0.031	58.083	0.052	0.052	0.000	0.000	0.000
293	B	295	MET	0	0.041	0.010	56.966	-0.091	-0.091	0.000	0.000	0.000
294	B	296	PRO	0	-0.043	-0.020	51.562	-0.005	-0.005	0.000	0.000	0.000
295	B	297	LYS	1	0.820	0.912	52.350	5.756	5.756	0.000	0.000	0.000
296	B	298	PHE	0	0.052	0.025	48.556	-0.149	-0.149	0.000	0.000	0.000
297	B	299	SER	0	-0.047	-0.031	47.472	0.149	0.149	0.000	0.000	0.000
298	B	300	LYS	1	0.871	0.937	50.691	5.903	5.903	0.000	0.000	0.000
299	B	301	VAL	0	0.017	0.005	49.565	-0.071	-0.071	0.000	0.000	0.000
300	B	302	VAL	0	-0.027	-0.012	51.325	0.129	0.129	0.000	0.000	0.000
301	B	303	VAL	0	0.019	0.005	49.707	0.075	0.075	0.000	0.000	0.000
302	B	304	ALA	0	0.044	0.014	49.516	-0.147	-0.147	0.000	0.000	0.000
303	B	305	TYR	0	-0.022	-0.038	43.602	-0.038	-0.038	0.000	0.000	0.000
304	B	306	ILE	0	-0.022	0.008	45.048	0.125	0.125	0.000	0.000	0.000
305	B	307	PRO	0	0.054	0.031	43.912	-0.151	-0.151	0.000	0.000	0.000
306	B	308	ASN	0	0.017	0.010	38.472	-0.122	-0.122	0.000	0.000	0.000
307	B	309	GLU	-1	-0.795	-0.863	40.327	-7.195	-7.195	0.000	0.000	0.000
308	B	310	PRO	0	-0.011	0.015	35.024	-0.035	-0.035	0.000	0.000	0.000
309	B	311	PRO	0	-0.013	-0.012	34.245	0.093	0.093	0.000	0.000	0.000
310	B	312	ARG	1	0.856	0.875	36.024	8.301	8.301	0.000	0.000	0.000
311	B	313	TRP	0	0.000	0.006	34.444	0.003	0.003	0.000	0.000	0.000
312	B	314	PRO	0	0.051	0.024	41.440	0.093	0.093	0.000	0.000	0.000
313	B	315	SER	0	0.015	-0.026	44.669	0.214	0.214	0.000	0.000	0.000
314	B	316	LEU	0	-0.036	0.003	41.567	0.134	0.134	0.000	0.000	0.000
315	B	317	THR	0	-0.049	-0.060	42.205	0.083	0.083	0.000	0.000	0.000
316	B	318	LYS	1	0.862	0.924	45.148	7.100	7.100	0.000	0.000	0.000
317	B	319	THR	0	0.009	-0.004	48.698	0.174	0.174	0.000	0.000	0.000
318	B	320	ILE	0	-0.020	-0.015	44.368	0.094	0.094	0.000	0.000	0.000
319	B	321	LYS	1	0.839	0.897	47.773	6.768	6.768	0.000	0.000	0.000
320	B	322	HIS	0	-0.012	-0.012	49.694	0.063	0.063	0.000	0.000	0.000
321	B	323	ILE	0	-0.011	-0.005	50.519	0.109	0.109	0.000	0.000	0.000
322	B	324	ILE	0	-0.031	-0.017	47.780	0.078	0.078	0.000	0.000	0.000
323	B	325	GLU	-1	-0.788	-0.852	52.415	-5.957	-5.957	0.000	0.000	0.000
324	B	326	VAL	0	0.007	0.004	55.251	0.113	0.113	0.000	0.000	0.000
325	B	327	TYR	0	-0.031	-0.028	53.575	0.062	0.062	0.000	0.000	0.000
326	B	328	SER	0	-0.024	-0.028	55.033	0.117	0.117	0.000	0.000	0.000
327	B	329	ALA	0	-0.018	0.001	57.033	0.067	0.067	0.000	0.000	0.000
328	B	330	ASN	0	-0.072	-0.048	60.156	0.197	0.197	0.000	0.000	0.000
329	B	331	ALA	0	-0.041	-0.006	58.592	0.080	0.080	0.000	0.000	0.000
330	B	332	TYR	0	0.006	-0.006	60.677	0.040	0.040	0.000	0.000	0.000
331	B	333	LYS	1	0.971	0.977	59.450	5.274	5.274	0.000	0.000	0.000
332	B	334	TYR	0	-0.060	-0.053	57.275	0.024	0.024	0.000	0.000	0.000
333	B	335	GLU	-1	-0.760	-0.814	57.444	-5.331	-5.331	0.000	0.000	0.000
334	B	336	ARG	1	0.854	0.898	49.385	6.302	6.302	0.000	0.000	0.000
335	B	337	LEU	0	0.034	0.028	51.850	0.102	0.102	0.000	0.000	0.000
336	B	338	GLY	0	0.082	0.018	54.367	0.072	0.072	0.000	0.000	0.000
337	B	339	GLU	-1	-0.871	-0.894	55.764	-5.613	-5.613	0.000	0.000	0.000
338	B	340	TRP	0	0.042	0.020	56.603	0.048	0.048	0.000	0.000	0.000
339	B	341	ALA	0	0.011	0.007	57.616	0.097	0.097	0.000	0.000	0.000
340	B	342	GLU	-1	-0.848	-0.916	57.678	-5.562	-5.562	0.000	0.000	0.000
341	B	343	ARG	1	0.785	0.877	61.271	5.186	5.186	0.000	0.000	0.000
342	B	344	ILE	0	-0.067	-0.028	61.402	0.115	0.115	0.000	0.000	0.000
343	B	345	GLY	0	0.045	0.050	63.761	0.101	0.101	0.000	0.000	0.000
344	B	346	TRP	0	0.064	0.005	55.294	-0.040	-0.040	0.000	0.000	0.000
345	B	347	GLU	-1	-0.745	-0.869	61.744	-4.986	-4.986	0.000	0.000	0.000
346	B	348	ARG	1	0.818	0.883	64.253	4.812	4.812	0.000	0.000	0.000
347	B	349	PHE	0	0.039	0.023	54.634	-0.043	-0.043	0.000	0.000	0.000
348	B	350	PHE	0	0.018	0.016	56.412	-0.053	-0.053	0.000	0.000	0.000
349	B	351	SER	0	0.016	0.009	60.598	-0.001	-0.001	0.000	0.000	0.000
350	B	352	LEU	0	-0.060	-0.018	61.783	0.031	0.031	0.000	0.000	0.000
351	B	353	THR	0	-0.033	-0.037	56.558	-0.056	-0.056	0.000	0.000	0.000
352	B	354	GLY	0	0.008	0.019	58.039	-0.064	-0.064	0.000	0.000	0.000
353	B	355	LEU	0	-0.049	-0.022	53.490	-0.053	-0.053	0.000	0.000	0.000
354	B	356	GLU	-1	-0.932	-0.970	56.318	-5.602	-5.602	0.000	0.000	0.000
355	B	357	PHE	0	-0.025	-0.013	56.976	-0.086	-0.086	0.000	0.000	0.000
356	B	358	SER	0	0.056	0.039	55.626	0.060	0.060	0.000	0.000	0.000
357	B	359	HIS	0	0.034	-0.003	56.054	0.036	0.036	0.000	0.000	0.000
358	B	360	HIS	0	-0.051	-0.040	53.057	-0.033	-0.033	0.000	0.000	0.000
359	B	361	LEU	0	-0.053	-0.014	53.365	-0.109	-0.109	0.000	0.000	0.000
360	B	362	ILE	0	-0.054	-0.014	55.924	0.055	0.055	0.000	0.000	0.000
361	B	363	ASP	-1	-0.841	-0.918	55.613	-5.925	-5.925	0.000	0.000	0.000
362	B	364	ASP	-1	-0.890	-0.950	55.151	-5.741	-5.741	0.000	0.000	0.000
363	B	365	PHE	0	-0.057	-0.034	50.789	-0.025	-0.025	0.000	0.000	0.000
364	B	366	ARG	1	0.836	0.900	51.253	6.112	6.112	0.000	0.000	0.000
365	B	367	ASP	-1	-0.857	-0.932	57.862	-5.273	-5.273	0.000	0.000	0.000
366	B	368	PRO	0	-0.049	-0.041	56.135	0.061	0.061	0.000	0.000	0.000
367	B	369	ALA	0	0.043	0.048	57.730	0.041	0.041	0.000	0.000	0.000
368	B	370	TYR	0	0.046	0.032	59.078	0.072	0.072	0.000	0.000	0.000
369	B	371	TYR	0	-0.058	-0.032	61.030	0.104	0.104	0.000	0.000	0.000
370	B	372	THR	0	-0.075	-0.037	57.519	-0.012	-0.012	0.000	0.000	0.000
371	B	373	TRP	0	-0.068	-0.023	60.658	0.095	0.095	0.000	0.000	0.000
372	B	374	ARG	1	0.823	0.893	64.036	4.890	4.890	0.000	0.000	0.000
373	B	375	GLN	0	-0.015	-0.001	65.703	0.078	0.078	0.000	0.000	0.000
374	B	376	SER	0	-0.007	-0.016	70.064	0.076	0.076	0.000	0.000	0.000
375	B	377	THR	0	0.010	0.002	71.797	-0.042	-0.042	0.000	0.000	0.000
376	B	378	GLN	0	-0.019	-0.003	71.618	-0.033	-0.033	0.000	0.000	0.000
377	B	379	PHE	0	-0.026	-0.007	69.447	-0.093	-0.093	0.000	0.000	0.000
378	B	380	LYS	1	0.815	0.903	67.773	4.849	4.849	0.000	0.000	0.000
379	B	381	PHE	-1	-0.780	-0.867	69.560	-4.723	-4.723	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ALA)